/15H2O/15-agua/water CONF160

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.320753	-1.288738	-1.431291
H	-2.290932	-2.560801	-0.760946
H	1.220286	2.468493	1.364602
O	-0.758525	1.101112	-2.135461
H	-1.313882	1.404215	-1.392523
O	3.810106	0.561250	-1.794862
H	3.092987	1.212131	-1.899839
H	0.080069	1.594786	-2.025135
H	3.439683	-0.281622	-2.136066
O	-1.510205	-3.127984	-0.587242
H	-1.324320	-3.010369	0.362152
O	2.028984	2.813398	0.940422
H	2.665385	2.081601	1.029287
O	-2.170262	2.021821	0.100184
H	-2.861544	1.408086	0.437028
H	-2.555432	2.903533	0.141353
O	-2.185194	-0.380164	3.164009
H	-1.541968	0.319314	2.958031
H	-1.738756	-1.200273	2.877714
O	-0.225768	1.481109	2.006775
H	0.204791	0.666597	1.663573
H	-0.885995	1.725670	1.327236
O	-3.519448	-1.345570	-1.189357
H	-2.965928	-0.742010	-1.697299
H	-3.672389	-0.875563	-0.344905
O	1.074630	-0.765727	1.112366
H	2.009747	-0.475444	1.109551
H	0.836951	-0.905694	0.167016
O	1.652738	2.414280	-1.716000
H	1.748997	3.258462	-2.168549
H	1.737580	2.617596	-0.752116
O	3.543890	0.423582	0.870238
H	3.717928	0.428196	-0.104592
H	4.376955	0.185206	1.289805
O	-3.829377	0.129678	1.110610
H	-3.289060	-0.102465	1.909541
H	-4.709337	0.361256	1.439237
O	2.680199	-1.785735	-2.669310
H	1.795664	-1.652526	-2.266644
H	2.535530	-1.685678	-3.616046
O	-0.757691	-2.535548	2.117029
H	0.022893	-2.000169	1.866394
H	-0.353101	-1.974030	-1.214482
H	-0.424584	-3.235448	2.688412
H	-0.158564	-0.471879	-1.708491

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.986835
O1	H43	0.985246
H2	O10	0.980512
H3	O12	0.976156
O4	H5	0.975833
O4	H8	0.979350
O6	H7	0.974128
O6	H9	0.981869
O10	H11	0.974544
O12	H13	0.973874
O14	H16	0.963051
O14	H15	0.983873
O17	H19	0.976653
O17	H18	0.972335
O20	H22	0.978511
O20	H21	0.983157
O23	H25	0.978467
O23	H24	0.963677
O26	H28	0.984768
O26	H27	0.979140
O29	H31	0.988741
O29	H30	0.962658
O32	H33	0.990255
O32	H34	0.962734
O35	H36	0.992030
O35	H37	0.967447
O38	H40	0.962938
O38	H39	0.980962
O41	H44	0.962964
O41	H42	0.979163

Solvation input


CPCM Dielectric	-0.10184890Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34668550	Eh
Nuclear Repulsion	1451.64386810	Eh
Electronic Energy	-2595.99055360	Eh
One Electron Energy	-4472.78956277	Eh
Two Electron Energy	1876.79900917	Eh
Potential Energy	-2281.39107508	Eh
Kinetic Energy	1137.04438958	Eh
Virial Ratio	2.00642217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75746	-0.43168	-1.18913
y	1.68773	0.07675	1.76448
z	0.62184	0.26590	0.88774
μ [Debye]			5.86022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3466855	Eh
Dispersion correction	-0.02039334	Eh
Final Single Point Energy	-1144.21997594	Eh
CPCM Dielectric	-0.1018489	Eh
Nuclear Repulsion	1451.6438681	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.324655	-1.289156	-1.427158
H	-2.289907	-2.557619	-0.761418
H	1.219182	2.466571	1.360093
O	-0.755892	1.096302	-2.132762
H	-1.312238	1.409137	-1.395675
O	3.807674	0.560230	-1.790453
H	3.095944	1.216775	-1.898021
H	0.077309	1.599746	-2.032449
H	3.431252	-0.278897	-2.133642
O	-1.508113	-3.123477	-0.588916
H	-1.320076	-3.005561	0.358640
O	2.029227	2.811754	0.938616
H	2.665569	2.080220	1.032591
O	-2.169947	2.014795	0.098484
H	-2.862401	1.403615	0.436244
H	-2.554726	2.896470	0.133334
O	-2.186123	-0.378308	3.164265
H	-1.543210	0.320675	2.957273
H	-1.734359	-1.197755	2.882599
O	-0.226546	1.480668	2.004663
H	0.202722	0.664333	1.664289
H	-0.886259	1.721431	1.323456
O	-3.522478	-1.348341	-1.185261
H	-2.975499	-0.744675	-1.698267
H	-3.679935	-0.870798	-0.346368
O	1.073314	-0.763726	1.114634
H	2.008747	-0.474254	1.114162
H	0.839338	-0.906963	0.168105
O	1.650514	2.410418	-1.714266
H	1.752015	3.253985	-2.166503
H	1.740320	2.614003	-0.751360
O	3.543671	0.422329	0.871907
H	3.715646	0.421903	-0.103493
H	4.376901	0.187086	1.291449
O	-3.827299	0.127796	1.113572
H	-3.284468	-0.107229	1.909389
H	-4.699853	0.367985	1.443142
O	2.679061	-1.782639	-2.672716
H	1.794890	-1.657436	-2.264989
H	2.529713	-1.673631	-3.616711
O	-0.758429	-2.533420	2.114707
H	0.022212	-1.998534	1.863323
H	-0.351669	-1.974028	-1.216395
H	-0.423541	-3.231389	2.686664
H	-0.152430	-0.472442	-1.707383

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.986488
O1	H43	0.985335
H2	O10	0.980385
H3	O12	0.976200
O4	H5	0.975030
O4	H8	0.978643
O6	H7	0.974260
O6	H9	0.981635
O10	H11	0.973203
O12	H13	0.974117
O14	H16	0.962611
O14	H15	0.983420
O17	H19	0.977200
O17	H18	0.971988
O20	H22	0.978382
O20	H21	0.983122
O23	H25	0.978050
O23	H24	0.962691
O26	H27	0.979198
O26	H28	0.985484
O29	H31	0.988281
O29	H30	0.962510
O32	H33	0.990445
O32	H34	0.962095
O35	H36	0.991578
O35	H37	0.963150
O38	H40	0.961932
O38	H39	0.981670
O41	H44	0.962520
O41	H42	0.979131

Solvation input


CPCM Dielectric	-0.10145041Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34687695	Eh
Nuclear Repulsion	1452.52104642	Eh
Electronic Energy	-2596.86792337	Eh
One Electron Energy	-4474.55348244	Eh
Two Electron Energy	1877.68555907	Eh
Potential Energy	-2281.41515567	Eh
Kinetic Energy	1137.06827872	Eh
Virial Ratio	2.00640120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75361	-0.43683	-1.19044
y	1.71656	0.07548	1.79204
z	0.59385	0.26624	0.86008
μ [Debye]			5.88924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34687695	Eh
Dispersion correction	-0.02041255	Eh
Final Single Point Energy	-1144.22000492	Eh
CPCM Dielectric	-0.10145041	Eh
Nuclear Repulsion	1452.52104642	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.330298	-1.288048	-1.422225
H	-2.289780	-2.551332	-0.762583
H	1.218582	2.462842	1.356713
O	-0.753378	1.092514	-2.134787
H	-1.309308	1.404347	-1.397441
O	3.804314	0.558581	-1.784517
H	3.093026	1.215562	-1.893155
H	0.077235	1.599731	-2.036515
H	3.426677	-0.280191	-2.127360
O	-1.506278	-3.115826	-0.592865
H	-1.316214	-3.000378	0.353864
O	2.029087	2.808737	0.936459
H	2.665561	2.077378	1.033291
O	-2.168939	2.005697	0.093158
H	-2.861117	1.395447	0.433291
H	-2.554817	2.886862	0.121460
O	-2.185593	-0.376713	3.165901
H	-1.542150	0.321224	2.957375
H	-1.732405	-1.195513	2.883333
O	-0.228030	1.479361	2.001300
H	0.202774	0.663462	1.661151
H	-0.887563	1.716981	1.318667
O	-3.531029	-1.351314	-1.181060
H	-2.990700	-0.747186	-1.699728
H	-3.682033	-0.872207	-0.342150
O	1.071905	-0.762389	1.116855
H	2.007933	-0.474751	1.117952
H	0.840014	-0.907109	0.169209
O	1.649897	2.407035	-1.713388
H	1.757895	3.251377	-2.162513
H	1.739444	2.608112	-0.749920
O	3.543021	0.418921	0.875020
H	3.715831	0.423690	-0.100628
H	4.376876	0.188338	1.295145
O	-3.824260	0.125316	1.117781
H	-3.279376	-0.105753	1.913389
H	-4.691236	0.378372	1.446158
O	2.675024	-1.778329	-2.678286
H	1.791757	-1.655265	-2.266737
H	2.522999	-1.655473	-3.619822
O	-0.758441	-2.530229	2.112100
H	0.021702	-1.993737	1.862110
H	-0.347815	-1.973082	-1.216112
H	-0.421212	-3.226305	2.684672
H	-0.145690	-0.470803	-1.703150

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.986597
O1	H43	0.985693
H2	O10	0.980476
H3	O12	0.976307
O4	H5	0.974668
O4	H8	0.978184
O6	H7	0.974349
O6	H9	0.981677
O10	H11	0.972496
O12	H13	0.974352
O14	H16	0.962369
O14	H15	0.983466
O17	H19	0.977577
O17	H18	0.971915
O20	H22	0.978486
O20	H21	0.983354
O23	H25	0.977812
O23	H24	0.962259
O26	H28	0.986281
O26	H27	0.979227
O29	H31	0.988292
O29	H30	0.962440
O32	H33	0.990846
O32	H34	0.961763
O35	H36	0.991607
O35	H37	0.960997
O38	H40	0.961611
O38	H39	0.982180
O41	H44	0.962333
O41	H42	0.979256

Solvation input


CPCM Dielectric	-0.10147230Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34718829	Eh
Nuclear Repulsion	1453.49589004	Eh
Electronic Energy	-2597.84307834	Eh
One Electron Energy	-4476.48004838	Eh
Two Electron Energy	1878.63697005	Eh
Potential Energy	-2281.43288958	Eh
Kinetic Energy	1137.08570128	Eh
Virial Ratio	2.00638605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73939	-0.44318	-1.18257
y	1.74630	0.07363	1.81993
z	0.58854	0.26676	0.85530
μ [Debye]			5.92962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34718829	Eh
Dispersion correction	-0.02044434	Eh
Final Single Point Energy	-1144.2200734	Eh
CPCM Dielectric	-0.1014723	Eh
Nuclear Repulsion	1453.49589004	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.341343	-1.284729	-1.412467
H	-2.288656	-2.540593	-0.767200
H	1.216754	2.456779	1.351861
O	-0.748036	1.084040	-2.140592
H	-1.304631	1.391862	-1.401937
O	3.798683	0.555565	-1.770407
H	3.089032	1.214489	-1.881310
H	0.079092	1.596582	-2.043220
H	3.420112	-0.280760	-2.119091
O	-1.501112	-3.100747	-0.600203
H	-1.311565	-2.990044	0.346790
O	2.028164	2.802834	0.933117
H	2.664581	2.071701	1.034497
O	-2.166351	1.986789	0.080576
H	-2.856726	1.376856	0.426342
H	-2.555735	2.866679	0.096677
O	-2.182405	-0.372505	3.169476
H	-1.537580	0.323623	2.958026
H	-1.728872	-1.191131	2.885363
O	-0.230136	1.477642	1.993907
H	0.201298	0.659429	1.658042
H	-0.889098	1.709433	1.308271
O	-3.547048	-1.358787	-1.172144
H	-3.023478	-0.750209	-1.703037
H	-3.692364	-0.875643	-0.334531
O	1.070077	-0.759903	1.121006
H	2.007077	-0.475067	1.125961
H	0.842215	-0.906416	0.171303
O	1.650039	2.401029	-1.711611
H	1.769815	3.245556	-2.157587
H	1.740160	2.599954	-0.747265
O	3.542162	0.415217	0.883535
H	3.710308	0.413946	-0.093810
H	4.377987	0.191283	1.302975
O	-3.818430	0.120828	1.126337
H	-3.270387	-0.106273	1.921773
H	-4.676549	0.401566	1.454489
O	2.666641	-1.767722	-2.691324
H	1.786581	-1.649921	-2.269006
H	2.507000	-1.614765	-3.627875
O	-0.757787	-2.522752	2.108867
H	0.021582	-1.984254	1.858653
H	-0.340805	-1.969056	-1.213085
H	-0.416351	-3.216501	2.681773
H	-0.132120	-0.467920	-1.700477

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.987063
O1	H43	0.986601
H2	O10	0.980758
H3	O12	0.976466
O4	H5	0.974763
O4	H8	0.977917
O6	H7	0.974723
O6	H9	0.982006
O10	H11	0.972100
O12	H13	0.974608
O14	H16	0.962333
O14	H15	0.983966
O17	H19	0.978039
O17	H18	0.972165
O20	H22	0.978803
O20	H21	0.984080
O23	H25	0.977824
O23	H24	0.962466
O26	H27	0.979349
O26	H28	0.987584
O29	H31	0.988765
O29	H30	0.962531
O32	H33	0.991705
O32	H34	0.961603
O35	H36	0.992293
O35	H37	0.960659
O38	H40	0.962294
O38	H39	0.983227
O41	H44	0.962334
O41	H42	0.979798

Solvation input


CPCM Dielectric	-0.10143730Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34779558	Eh
Nuclear Repulsion	1455.29716295	Eh
Electronic Energy	-2599.64495852	Eh
One Electron Energy	-4480.07279573	Eh
Two Electron Energy	1880.42783720	Eh
Potential Energy	-2281.44241442	Eh
Kinetic Energy	1137.09461885	Eh
Virial Ratio	2.00637869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73492	-0.45678	-1.19170
y	1.78757	0.06995	1.85751
z	0.57202	0.26734	0.83936
μ [Debye]			6.00156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34779558	Eh
Dispersion correction	-0.02050214	Eh
Final Single Point Energy	-1144.22016101	Eh
CPCM Dielectric	-0.1014373	Eh
Nuclear Repulsion	1455.29716295	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.347672	-1.281563	-1.406989
H	-2.288155	-2.532563	-0.770156
H	1.214551	2.452679	1.350081
O	-0.742958	1.077638	-2.147595
H	-1.302071	1.381156	-1.408143
O	3.795426	0.551752	-1.759558
H	3.086599	1.211946	-1.871189
H	0.082840	1.592094	-2.047150
H	3.417346	-0.282626	-2.113923
O	-1.497913	-3.089890	-0.604871
H	-1.310622	-2.983443	0.343470
O	2.027219	2.797700	0.932502
H	2.662866	2.065957	1.035143
O	-2.163943	1.971129	0.069295
H	-2.852092	1.360615	0.420230
H	-2.556643	2.849776	0.077837
O	-2.177997	-0.369200	3.172041
H	-1.533396	0.327022	2.958763
H	-1.725269	-1.188086	2.887083
O	-0.231333	1.475987	1.988934
H	0.202857	0.658120	1.654293
H	-0.889445	1.706026	1.301659
O	-3.559859	-1.364576	-1.166450
H	-3.048639	-0.751239	-1.704440
H	-3.700784	-0.881990	-0.327607
O	1.069553	-0.759639	1.123130
H	2.007229	-0.476862	1.131415
H	0.843827	-0.905067	0.172099
O	1.652827	2.397201	-1.709900
H	1.778203	3.240812	-2.156079
H	1.741251	2.596773	-0.744899
O	3.541383	0.410691	0.891252
H	3.711207	0.416369	-0.086246
H	4.378367	0.191433	1.311230
O	-3.815926	0.117861	1.132480
H	-3.266582	-0.104256	1.929546
H	-4.668732	0.418483	1.460727
O	2.659009	-1.758047	-2.703583
H	1.781869	-1.641344	-2.273815
H	2.494931	-1.584283	-3.636083
O	-0.756883	-2.517360	2.107984
H	0.021844	-1.977231	1.857095
H	-0.336104	-1.965774	-1.209244
H	-0.413586	-3.210571	2.680663
H	-0.125453	-0.465608	-1.699553

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.987534
O1	H43	0.987318
H2	O10	0.981027
H3	O12	0.976648
O4	H5	0.975459
O4	H8	0.978109
O6	H7	0.975066
O6	H9	0.982194
O10	H11	0.972502
O12	H13	0.974695
O14	H16	0.962448
O14	H15	0.984597
O17	H19	0.978130
O17	H18	0.972483
O20	H22	0.978967
O20	H21	0.984587
O23	H25	0.977960
O23	H24	0.962788
O26	H28	0.988211
O26	H27	0.979422
O29	H31	0.989381
O29	H30	0.962535
O32	H33	0.992157
O32	H34	0.961768
O35	H36	0.993191
O35	H37	0.961976
O38	H40	0.962638
O38	H39	0.983715
O41	H44	0.962474
O41	H42	0.980357

Solvation input


CPCM Dielectric	-0.10147529Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34820503	Eh
Nuclear Repulsion	1456.39537580	Eh
Electronic Energy	-2600.74358083	Eh
One Electron Energy	-4482.27377173	Eh
Two Electron Energy	1881.53019090	Eh
Potential Energy	-2281.43768665	Eh
Kinetic Energy	1137.08948161	Eh
Virial Ratio	2.00638360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73609	-0.46637	-1.20246
y	1.83032	0.06732	1.89764
z	0.57056	0.26693	0.83748
μ [Debye]			6.09412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34820503	Eh
Dispersion correction	-0.02053707	Eh
Final Single Point Energy	-1144.22021284	Eh
CPCM Dielectric	-0.10147529	Eh
Nuclear Repulsion	1456.3953758	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.352787	-1.277543	-1.402709
H	-2.288387	-2.524198	-0.772216
H	1.212352	2.449764	1.349871
O	-0.736254	1.070906	-2.158269
H	-1.299041	1.367453	-1.417522
O	3.794496	0.548453	-1.746107
H	3.086418	1.209807	-1.858608
H	0.088768	1.585948	-2.051401
H	3.418233	-0.283493	-2.108904
O	-1.494999	-3.077993	-0.608291
H	-1.311333	-2.975813	0.341861
O	2.026189	2.792911	0.932535
H	2.661450	2.061058	1.037046
O	-2.161083	1.951545	0.054476
H	-2.846401	1.340605	0.412304
H	-2.558108	2.828436	0.054364
O	-2.171256	-0.363961	3.175272
H	-1.527844	0.332714	2.958343
H	-1.721212	-1.183902	2.889076
O	-0.231532	1.475571	1.982818
H	0.204420	0.656027	1.653077
H	-0.888648	1.702480	1.293474
O	-3.575247	-1.371990	-1.159642
H	-3.079278	-0.752313	-1.705154
H	-3.711209	-0.891396	-0.318765
O	1.070183	-0.759885	1.125151
H	2.008518	-0.478966	1.137721
H	0.846510	-0.902907	0.172743
O	1.658165	2.393048	-1.708022
H	1.788538	3.235328	-2.155239
H	1.742062	2.593380	-0.742033
O	3.541172	0.408420	0.902225
H	3.708026	0.406954	-0.076317
H	4.379406	0.191802	1.321528
O	-3.814827	0.115865	1.139862
H	-3.263938	-0.102060	1.938238
H	-4.661815	0.434296	1.469395
O	2.649738	-1.742662	-2.721022
H	1.776358	-1.630225	-2.281389
H	2.479777	-1.546225	-3.647955
O	-0.755484	-2.511102	2.108789
H	0.022666	-1.969781	1.856087
H	-0.332756	-1.961192	-1.205032
H	-0.411269	-3.204838	2.680492
H	-0.119820	-0.462299	-1.700592

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.988289
O1	H43	0.988140
H2	O10	0.981338
H3	O12	0.976857
O4	H5	0.976409
O4	H8	0.978443
O6	H7	0.975408
O6	H9	0.982512
O10	H11	0.973120
O12	H13	0.974725
O14	H16	0.962583
O14	H15	0.985368
O17	H19	0.978136
O17	H18	0.972827
O20	H22	0.979022
O20	H21	0.985107
O23	H25	0.978024
O23	H24	0.963103
O26	H27	0.979564
O26	H28	0.988719
O29	H31	0.990104
O29	H30	0.962515
O32	H33	0.992667
O32	H34	0.961964
O35	H36	0.994170
O35	H37	0.963005
O38	H40	0.962642
O38	H39	0.984232
O41	H44	0.962600
O41	H42	0.981022

Solvation input


CPCM Dielectric	-0.10150427Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34858033	Eh
Nuclear Repulsion	1457.33917744	Eh
Electronic Energy	-2601.68775777	Eh
One Electron Energy	-4484.16238974	Eh
Two Electron Energy	1882.47463198	Eh
Potential Energy	-2281.42849612	Eh
Kinetic Energy	1137.07991579	Eh
Virial Ratio	2.00639240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75050	-0.47704	-1.22754
y	1.85057	0.06550	1.91607
z	0.57463	0.26628	0.84091
μ [Debye]			6.16630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34858033	Eh
Dispersion correction	-0.02056814	Eh
Final Single Point Energy	-1144.22024931	Eh
CPCM Dielectric	-0.10150427	Eh
Nuclear Repulsion	1457.33917744	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.350396	-1.277253	-1.404679
H	-2.289602	-2.525208	-0.770739
H	1.212114	2.450683	1.351253
O	-0.734610	1.070759	-2.161241
H	-1.298746	1.367168	-1.421361
O	3.796934	0.547206	-1.744540
H	3.090439	1.210446	-1.856331
H	0.090986	1.584667	-2.052216
H	3.419563	-0.282890	-2.110227
O	-1.496083	-3.078408	-0.605777
H	-1.313331	-2.974792	0.344482
O	2.026479	2.793182	0.934328
H	2.661494	2.061148	1.038499
O	-2.160918	1.948336	0.051574
H	-2.846316	1.338095	0.410346
H	-2.558336	2.824942	0.050934
O	-2.169254	-0.362091	3.175872
H	-1.527067	0.335290	2.957807
H	-1.719918	-1.182539	2.890441
O	-0.230787	1.476417	1.982274
H	0.205615	0.656841	1.653750
H	-0.887512	1.703084	1.292729
O	-3.576714	-1.373646	-1.158666
H	-3.082059	-0.752913	-1.703368
H	-3.715400	-0.893153	-0.318367
O	1.071147	-0.760999	1.124666
H	2.009453	-0.480072	1.137749
H	0.847030	-0.902577	0.172460
O	1.660740	2.392623	-1.707204
H	1.789609	3.233768	-2.156875
H	1.744613	2.594701	-0.741596
O	3.541479	0.407940	0.904940
H	3.710230	0.408097	-0.073076
H	4.379184	0.190048	1.324766
O	-3.816464	0.117168	1.140783
H	-3.265353	-0.102714	1.938197
H	-4.664084	0.430190	1.471889
O	2.647765	-1.738269	-2.725741
H	1.774913	-1.626533	-2.285727
H	2.478437	-1.541051	-3.651669
O	-0.755262	-2.510728	2.111039
H	0.023323	-1.970675	1.857018
H	-0.335106	-1.960335	-1.204979
H	-0.412572	-3.205852	2.681927
H	-0.121958	-0.462068	-1.703743

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.988476
O1	H43	0.988127
H2	O10	0.981282
H3	O12	0.976894
O4	H5	0.976489
O4	H8	0.978569
O6	H7	0.975459
O6	H9	0.982443
O10	H11	0.973204
O12	H13	0.974664
O14	H16	0.962486
O14	H15	0.985333
O17	H19	0.978013
O17	H18	0.972778
O20	H22	0.978845
O20	H21	0.984926
O23	H25	0.977860
O23	H24	0.962649
O26	H28	0.988417
O26	H27	0.979545
O29	H31	0.990085
O29	H30	0.962464
O32	H33	0.992468
O32	H34	0.962019
O35	H36	0.993952
O35	H37	0.962327
O38	H40	0.961722
O38	H39	0.983854
O41	H44	0.962573
O41	H42	0.981009

Solvation input


CPCM Dielectric	-0.10139762Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34857581	Eh
Nuclear Repulsion	1457.09193328	Eh
Electronic Energy	-2601.44050910	Eh
One Electron Energy	-4483.67336462	Eh
Two Electron Energy	1882.23285552	Eh
Potential Energy	-2281.42868179	Eh
Kinetic Energy	1137.08010598	Eh
Virial Ratio	2.00639222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75749	-0.47791	-1.23540
y	1.84894	0.06584	1.91479
z	0.57326	0.26609	0.83935
μ [Debye]			6.17250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34857581	Eh
Dispersion correction	-0.02055786	Eh
Final Single Point Energy	-1144.22030174	Eh
CPCM Dielectric	-0.10139762	Eh
Nuclear Repulsion	1457.09193328	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.348600	-1.276233	-1.406330
H	-2.293346	-2.522809	-0.764805
H	1.212033	2.450895	1.352765
O	-0.729104	1.067625	-2.169768
H	-1.294584	1.363608	-1.430861
O	3.801413	0.544496	-1.736977
H	3.096397	1.209242	-1.849484
H	0.095219	1.583804	-2.061066
H	3.423500	-0.283464	-2.106442
O	-1.498485	-3.074870	-0.602886
H	-1.313951	-2.972568	0.347064
O	2.027228	2.792617	0.936538
H	2.662867	2.061543	1.043547
O	-2.159983	1.933833	0.041563
H	-2.845365	1.325074	0.402837
H	-2.559914	2.809230	0.035041
O	-2.164180	-0.357413	3.178388
H	-1.523636	0.340689	2.958501
H	-1.715993	-1.178460	2.893041
O	-0.229827	1.477868	1.978668
H	0.207792	0.658476	1.652379
H	-0.886320	1.702126	1.288559
O	-3.587902	-1.380736	-1.153856
H	-3.100686	-0.758089	-1.702379
H	-3.723927	-0.900003	-0.313685
O	1.072597	-0.762392	1.125003
H	2.011127	-0.482111	1.140755
H	0.850015	-0.904017	0.172704
O	1.666079	2.389977	-1.705702
H	1.799165	3.230433	-2.155735
H	1.748369	2.590740	-0.739775
O	3.542319	0.406360	0.914132
H	3.712077	0.404934	-0.063497
H	4.380193	0.189449	1.334228
O	-3.819215	0.114518	1.145789
H	-3.267722	-0.100172	1.943690
H	-4.663327	0.437259	1.477922
O	2.640804	-1.725117	-2.742877
H	1.771017	-1.617869	-2.295827
H	2.468639	-1.509027	-3.664505
O	-0.754900	-2.509533	2.113776
H	0.023010	-1.968316	1.860105
H	-0.337763	-1.958753	-1.206985
H	-0.413419	-3.204268	2.685676
H	-0.122418	-0.460535	-1.707462

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.988889
O1	H43	0.988264
H2	O10	0.981220
H3	O12	0.977017
O4	H5	0.976400
O4	H8	0.978655
O6	H7	0.975496
O6	H9	0.982263
O10	H11	0.973100
O12	H13	0.974657
O14	H16	0.962449
O14	H15	0.985320
O17	H19	0.977964
O17	H18	0.972622
O20	H22	0.978532
O20	H21	0.984570
O23	H25	0.977494
O23	H24	0.962261
O26	H27	0.979614
O26	H28	0.988167
O29	H31	0.989996
O29	H30	0.962605
O32	H33	0.992259
O32	H34	0.962062
O35	H36	0.993420
O35	H37	0.962808
O38	H40	0.962151
O38	H39	0.983812
O41	H44	0.962463
O41	H42	0.981024

Solvation input


CPCM Dielectric	-0.10148912Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34853136	Eh
Nuclear Repulsion	1456.84923007	Eh
Electronic Energy	-2601.19776144	Eh
One Electron Energy	-4483.19963743	Eh
Two Electron Energy	1882.00187599	Eh
Potential Energy	-2281.42816756	Eh
Kinetic Energy	1137.07963619	Eh
Virial Ratio	2.00639260

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75898	-0.48195	-1.24093
y	1.87701	0.07017	1.94718
z	0.57881	0.26751	0.84632
μ [Debye]			6.25079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34853136	Eh
Dispersion correction	-0.02054799	Eh
Final Single Point Energy	-1144.22027709	Eh
CPCM Dielectric	-0.10148912	Eh
Nuclear Repulsion	1456.84923007	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.346419	-1.276738	-1.409426
H	-2.296471	-2.526414	-0.761772
H	1.213577	2.452846	1.352166
O	-0.726273	1.068844	-2.175613
H	-1.292899	1.361167	-1.436360
O	3.806812	0.542763	-1.733767
H	3.105041	1.210761	-1.846175
H	0.097553	1.584145	-2.062954
H	3.425241	-0.281653	-2.107219
O	-1.500601	-3.076375	-0.598115
H	-1.315481	-2.970753	0.350996
O	2.029968	2.794853	0.938399
H	2.665129	2.063848	1.047561
O	-2.160850	1.928725	0.036303
H	-2.845771	1.321958	0.401483
H	-2.561311	2.803847	0.026484
O	-2.163071	-0.354103	3.181498
H	-1.523546	0.343419	2.957451
H	-1.715049	-1.175396	2.896765
O	-0.228877	1.480468	1.975685
H	0.207534	0.659085	1.653414
H	-0.885318	1.700704	1.284270
O	-3.592931	-1.386277	-1.149991
H	-3.110033	-0.762790	-1.702153
H	-3.728435	-0.903333	-0.311248
O	1.073170	-0.763871	1.124644
H	2.011481	-0.482948	1.140299
H	0.849343	-0.903137	0.172698
O	1.670402	2.388477	-1.704386
H	1.804659	3.228290	-2.155064
H	1.751122	2.590278	-0.738974
O	3.543497	0.405546	0.918846
H	3.714221	0.401393	-0.058222
H	4.380371	0.187278	1.340008
O	-3.822134	0.113020	1.148154
H	-3.268673	-0.101131	1.944010
H	-4.664575	0.437675	1.482210
O	2.637634	-1.718118	-2.753055
H	1.768612	-1.614405	-2.304175
H	2.465469	-1.490256	-3.672309
O	-0.755459	-2.509257	2.117403
H	0.023682	-1.971571	1.861289
H	-0.339926	-1.958026	-1.208312
H	-0.415229	-3.204646	2.689085
H	-0.123540	-0.460137	-1.709930

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.988939
O1	H43	0.987760
H2	O10	0.981147
H3	O12	0.977070
O4	H5	0.976224
O4	H8	0.978221
O6	H7	0.975366
O6	H9	0.982204
O10	H11	0.972747
O12	H13	0.974533
O14	H16	0.962447
O14	H15	0.985210
O17	H19	0.977916
O17	H18	0.972485
O20	H22	0.978506
O20	H21	0.984369
O23	H25	0.977285
O23	H24	0.962709
O26	H27	0.979587
O26	H28	0.987773
O29	H31	0.989576
O29	H30	0.962508
O32	H33	0.991880
O32	H34	0.961965
O35	H36	0.992757
O35	H37	0.962653
O38	H40	0.962595
O38	H39	0.983590
O41	H44	0.962363
O41	H42	0.980694

Solvation input


CPCM Dielectric	-0.10171646Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34837542	Eh
Nuclear Repulsion	1456.15202053	Eh
Electronic Energy	-2600.50039595	Eh
One Electron Energy	-4481.79606342	Eh
Two Electron Energy	1881.29566747	Eh
Potential Energy	-2281.43103800	Eh
Kinetic Energy	1137.08266258	Eh
Virial Ratio	2.00638978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76463	-0.48263	-1.24726
y	1.88462	0.07259	1.95721
z	0.57613	0.26916	0.84529
μ [Debye]			6.27822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34837542	Eh
Dispersion correction	-0.0205272	Eh
Final Single Point Energy	-1144.22029043	Eh
CPCM Dielectric	-0.10171646	Eh
Nuclear Repulsion	1456.15202053	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF160_orca
O	0.346419	-1.276738	-1.409426
H	-2.296471	-2.526414	-0.761772
H	1.213577	2.452846	1.352166
O	-0.726273	1.068844	-2.175613
H	-1.292899	1.361167	-1.436360
O	3.806812	0.542763	-1.733767
H	3.105041	1.210761	-1.846175
H	0.097553	1.584145	-2.062954
H	3.425241	-0.281653	-2.107219
O	-1.500601	-3.076375	-0.598115
H	-1.315481	-2.970753	0.350996
O	2.029968	2.794853	0.938399
H	2.665129	2.063848	1.047561
O	-2.160850	1.928725	0.036303
H	-2.845771	1.321958	0.401483
H	-2.561311	2.803847	0.026484
O	-2.163071	-0.354103	3.181498
H	-1.523546	0.343419	2.957451
H	-1.715049	-1.175396	2.896765
O	-0.228877	1.480468	1.975685
H	0.207534	0.659085	1.653414
H	-0.885318	1.700704	1.284270
O	-3.592931	-1.386277	-1.149991
H	-3.110033	-0.762790	-1.702153
H	-3.728435	-0.903333	-0.311248
O	1.073170	-0.763871	1.124644
H	2.011481	-0.482948	1.140299
H	0.849343	-0.903137	0.172698
O	1.670402	2.388477	-1.704386
H	1.804659	3.228290	-2.155064
H	1.751122	2.590278	-0.738974
O	3.543497	0.405546	0.918846
H	3.714221	0.401393	-0.058222
H	4.380371	0.187278	1.340008
O	-3.822134	0.113020	1.148154
H	-3.268673	-0.101131	1.944010
H	-4.664575	0.437675	1.482210
O	2.637634	-1.718118	-2.753055
H	1.768612	-1.614405	-2.304175
H	2.465469	-1.490256	-3.672309
O	-0.755459	-2.509257	2.117403
H	0.023682	-1.971571	1.861289
H	-0.339926	-1.958026	-1.208312
H	-0.415229	-3.204646	2.689085
H	-0.123540	-0.460137	-1.709930

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.988939
O1	H43	0.987760
H2	O10	0.981147
H3	O12	0.977070
O4	H5	0.976224
O4	H8	0.978221
O6	H7	0.975366
O6	H9	0.982204
O10	H11	0.972747
O12	H13	0.974533
O14	H16	0.962447
O14	H15	0.985210
O17	H19	0.977916
O17	H18	0.972485
O20	H22	0.978506
O20	H21	0.984369
O23	H25	0.977285
O23	H24	0.962709
O26	H27	0.979587
O26	H28	0.987773
O29	H31	0.989576
O29	H30	0.962508
O32	H33	0.991880
O32	H34	0.961965
O35	H36	0.992757
O35	H37	0.962653
O38	H40	0.962595
O38	H39	0.983590
O41	H44	0.962363
O41	H42	0.980694

Solvation input


CPCM Dielectric	-0.10171590Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34836312	Eh
Nuclear Repulsion	1456.15202053	Eh
Electronic Energy	-2600.50038366	Eh
One Electron Energy	-4481.79504936	Eh
Two Electron Energy	1881.29466570	Eh
Potential Energy	-2281.42999279	Eh
Kinetic Energy	1137.08162967	Eh
Virial Ratio	2.00639069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76463	-0.48262	-1.24725
y	1.88462	0.07262	1.95724
z	0.57613	0.26941	0.84554
μ [Debye]			6.27848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34836312	Eh
Dispersion correction	-0.0205272	Eh
Final Single Point Energy	-1144.22027814	Eh
CPCM Dielectric	-0.1017159	Eh
Nuclear Repulsion	1456.15202053	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF160_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496739
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances