/15H2O/14H2O/water CONF7

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.685211	-1.369427	0.256702
H	2.370118	-2.165463	0.592198
H	1.177069	-2.419793	-1.123806
O	-1.096062	0.870833	-3.156683
H	-1.150036	0.807545	-4.115618
O	-1.742161	2.909491	-0.065163
H	-2.370598	3.581936	0.215040
H	-0.731053	1.771039	-2.956757
H	-2.283882	2.153850	-0.395280
O	2.677303	-1.564123	1.310711
H	3.602231	-1.786828	1.457021
O	1.602578	-3.151166	-0.644059
H	0.882511	-3.526359	-0.102515
O	1.821129	0.809374	0.114555
H	2.259719	0.074496	0.587713
H	1.202736	1.231218	0.763223
O	-1.093073	-0.339827	2.655445
H	-1.914986	-0.253640	3.148845
H	-1.350572	-0.686123	1.763952
O	0.662477	-2.473424	3.110672
H	1.431384	-2.161908	2.599235
H	0.046363	-1.715978	3.091863
O	-3.082222	0.814939	-1.164148
H	-2.828215	0.028756	-0.659100
H	-2.511265	0.784510	-1.954326
O	-0.512704	-3.838079	1.069028
H	-0.107231	-3.422113	1.865787
H	-0.786753	-4.719517	1.339498
O	0.092558	1.986882	1.798954
H	-0.343779	1.201721	2.185451
H	-0.565537	2.351354	1.175939
O	0.295471	-0.775444	-1.479300
H	0.834451	-0.145106	-0.950380
H	-0.135464	-0.240915	-2.178885
O	2.431532	2.892696	-1.545888
H	2.324867	2.124781	-0.948221
H	2.567593	3.640980	-0.957003
O	-0.196116	3.265611	-2.384893
H	0.735055	3.141082	-2.103071
H	-0.951838	-1.142897	-0.366024
H	-0.712690	3.273992	-1.557238
H	-1.541896	-2.309640	0.461587

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	H40	0.988402
O1	H42	0.972891
H2	O10	0.986019
H3	O12	0.972688
O4	H5	0.962536
O4	H8	0.991752
O6	H9	0.986627
O6	H7	0.962096
O10	H11	0.962547
O12	H13	0.975980
O14	H15	0.977898
O14	H16	0.990521
O17	H18	0.962503
O17	H19	0.990448
O20	H21	0.974591
O20	H22	0.976563
O23	H25	0.975346
O23	H24	0.968337
O26	H28	0.961868
O26	H27	0.986033
O29	H31	0.976768
O29	H30	0.977879
O32	H34	0.980227
O32	H33	0.983657
O35	H36	0.978916
O35	H37	0.961887
O38	H41	0.975670
O38	H39	0.980821

Solvation input


CPCM Dielectric	-0.08520944Eh
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	-1068.05646186	Eh
Nuclear Repulsion	1295.89319259	Eh
Electronic Energy	-2363.94965444	Eh
One Electron Energy	-4057.11223441	Eh
Two Electron Energy	1693.16257997	Eh
Potential Energy	-2129.30753784	Eh
Kinetic Energy	1061.25107598	Eh
Virial Ratio	2.00641261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00108	-0.16615	-1.16723
y	-0.50416	-0.04695	-0.55110
z	0.93829	0.03615	0.97444
μ [Debye]			4.11086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05646186	Eh
Dispersion correction	-0.01895291	Eh
Final Single Point Energy	-1067.93655332	Eh
CPCM Dielectric	-0.08520944	Eh
Nuclear Repulsion	1295.89319259	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.686260	-1.369405	0.259134
H	2.368703	-2.164905	0.593830
H	1.174614	-2.416116	-1.121471
O	-1.094743	0.871007	-3.156269
H	-1.150364	0.806010	-4.114666
O	-1.738991	2.908852	-0.066208
H	-2.368252	3.581118	0.213085
H	-0.728796	1.771123	-2.957906
H	-2.280648	2.153897	-0.398113
O	2.676340	-1.562574	1.311311
H	3.600948	-1.786052	1.457325
O	1.603094	-3.145912	-0.642718
H	0.882980	-3.525174	-0.104151
O	1.820375	0.810211	0.115171
H	2.259657	0.075669	0.587605
H	1.201257	1.230748	0.763672
O	-1.090751	-0.340345	2.656678
H	-1.912005	-0.256591	3.151680
H	-1.350112	-0.686585	1.765752
O	0.661871	-2.476049	3.108215
H	1.431118	-2.163615	2.598149
H	0.045268	-1.719530	3.089818
O	-3.080911	0.816825	-1.165080
H	-2.827293	0.030293	-0.660852
H	-2.510945	0.784710	-1.956005
O	-0.511537	-3.837647	1.067398
H	-0.107180	-3.423022	1.865369
H	-0.784516	-4.719925	1.336237
O	0.091694	1.985569	1.799744
H	-0.346408	1.201412	2.186886
H	-0.568667	2.350069	1.178614
O	0.293472	-0.773213	-1.475691
H	0.832983	-0.142231	-0.947576
H	-0.136875	-0.239888	-2.176634
O	2.429639	2.889812	-1.549315
H	2.325984	2.125370	-0.947065
H	2.567808	3.640155	-0.963494
O	-0.195620	3.264315	-2.385993
H	0.733881	3.137252	-2.102477
H	-0.953357	-1.141152	-0.363260
H	-0.712378	3.274150	-1.558775
H	-1.541258	-2.309272	0.463195

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	H40	0.988241
O1	H42	0.972634
H2	O10	0.986013
H3	O12	0.972318
O4	H5	0.962207
O4	H8	0.991703
O6	H9	0.986666
O6	H7	0.962245
O10	H11	0.962373
O12	H13	0.975940
O14	H15	0.977607
O14	H16	0.990309
O17	H18	0.962549
O17	H19	0.990404
O20	H21	0.974435
O20	H22	0.976145
O23	H25	0.975426
O23	H24	0.968091
O26	H28	0.961877
O26	H27	0.985990
O29	H31	0.977108
O29	H30	0.978118
O32	H34	0.980283
O32	H33	0.983929
O35	H36	0.978683
O35	H37	0.961921
O38	H41	0.975410
O38	H39	0.980050

Solvation input


CPCM Dielectric	-0.08516029Eh
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	-1068.05672872	Eh
Nuclear Repulsion	1296.36154646	Eh
Electronic Energy	-2364.41827518	Eh
One Electron Energy	-4058.06023025	Eh
Two Electron Energy	1693.64195506	Eh
Potential Energy	-2129.32104616	Eh
Kinetic Energy	1061.26431744	Eh
Virial Ratio	2.00640030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00648	-0.16593	-1.17241
y	-0.51188	-0.04572	-0.55760
z	0.93725	0.03523	0.97248
μ [Debye]			4.12303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05672872	Eh
Dispersion correction	-0.01896623	Eh
Final Single Point Energy	-1067.93669837	Eh
CPCM Dielectric	-0.08516029	Eh
Nuclear Repulsion	1296.36154646	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.688251	-1.368435	0.265850
H	2.367087	-2.158423	0.590433
H	1.174184	-2.404585	-1.116044
O	-1.091489	0.870013	-3.156895
H	-1.147078	0.802554	-4.114623
O	-1.732081	2.905975	-0.069691
H	-2.361924	3.578411	0.208571
H	-0.727228	1.771098	-2.959055
H	-2.274846	2.151748	-0.402052
O	2.672690	-1.560803	1.313229
H	3.597492	-1.783765	1.457360
O	1.603347	-3.136345	-0.641399
H	0.882776	-3.514318	-0.102668
O	1.817838	0.813693	0.118388
H	2.256688	0.079312	0.590694
H	1.200196	1.236181	0.766792
O	-1.086039	-0.343227	2.661934
H	-1.907672	-0.261257	3.156668
H	-1.346817	-0.687807	1.770741
O	0.660123	-2.483715	3.103161
H	1.430373	-2.172118	2.594432
H	0.045291	-1.726444	3.086822
O	-3.079360	0.820845	-1.169446
H	-2.825892	0.034792	-0.665080
H	-2.507327	0.787293	-1.959066
O	-0.511625	-3.837137	1.063084
H	-0.103226	-3.425778	1.860979
H	-0.781789	-4.720755	1.330357
O	0.088204	1.983869	1.804262
H	-0.350941	1.198303	2.188807
H	-0.573823	2.344726	1.181721
O	0.288925	-0.767424	-1.466341
H	0.828492	-0.135555	-0.938207
H	-0.140562	-0.235689	-2.169157
O	2.428540	2.885954	-1.558792
H	2.323826	2.119674	-0.959316
H	2.564165	3.632300	-0.967354
O	-0.195109	3.260756	-2.389401
H	0.733898	3.134408	-2.106905
H	-0.955055	-1.140172	-0.355875
H	-0.708415	3.269651	-1.560399
H	-1.543723	-2.308293	0.468905

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	H40	0.988040
O1	H42	0.972344
H2	O10	0.986396
H3	O12	0.972081
O4	H5	0.961709
O4	H8	0.991857
O6	H9	0.986872
O6	H7	0.962446
O10	H11	0.962156
O12	H13	0.975867
O14	H15	0.977230
O14	H16	0.990154
O17	H18	0.962581
O17	H19	0.990437
O20	H21	0.974260
O20	H22	0.975574
O23	H25	0.975627
O23	H24	0.967735
O26	H28	0.961875
O26	H27	0.986226
O29	H31	0.977781
O29	H30	0.978692
O32	H34	0.980383
O32	H33	0.984539
O35	H37	0.961886
O35	H36	0.978530
O38	H41	0.975093
O38	H39	0.979194

Solvation input


CPCM Dielectric	-0.08531983Eh
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	-1068.05682495	Eh
Nuclear Repulsion	1297.17374461	Eh
Electronic Energy	-2365.23056956	Eh
One Electron Energy	-4059.64476665	Eh
Two Electron Energy	1694.41419709	Eh
Potential Energy	-2129.33264136	Eh
Kinetic Energy	1061.27581641	Eh
Virial Ratio	2.00638949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00156	-0.16487	-1.16643
y	-0.51819	-0.03969	-0.55788
z	0.93357	0.03202	0.96559
μ [Debye]			4.10179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05682495	Eh
Dispersion correction	-0.01899868	Eh
Final Single Point Energy	-1067.93654332	Eh
CPCM Dielectric	-0.08531983	Eh
Nuclear Repulsion	1297.17374461	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.689340	-1.368303	0.268717
H	2.365440	-2.159738	0.593727
H	1.173369	-2.400019	-1.116121
O	-1.091277	0.869395	-3.157646
H	-1.145720	0.801619	-4.115550
O	-1.729680	2.904740	-0.070474
H	-2.359177	3.577347	0.207922
H	-0.725894	1.770176	-2.959258
H	-2.273106	2.150807	-0.402802
O	2.672831	-1.558633	1.313208
H	3.597415	-1.782527	1.457833
O	1.603980	-3.131417	-0.641567
H	0.883737	-3.511392	-0.103557
O	1.816477	0.815331	0.120587
H	2.256137	0.080627	0.591792
H	1.197170	1.235229	0.769282
O	-1.084960	-0.344719	2.664350
H	-1.906302	-0.262205	3.159470
H	-1.346667	-0.689770	1.773466
O	0.661098	-2.486997	3.101270
H	1.430593	-2.173475	2.592347
H	0.045261	-1.730171	3.086803
O	-3.078683	0.822239	-1.171235
H	-2.825965	0.035832	-0.666886
H	-2.506566	0.788319	-1.960879
O	-0.509354	-3.838777	1.059954
H	-0.106543	-3.424638	1.859621
H	-0.781458	-4.721502	1.328147
O	0.086855	1.983658	1.806717
H	-0.351908	1.197319	2.190426
H	-0.574127	2.343804	1.182616
O	0.286994	-0.764851	-1.462876
H	0.828072	-0.133580	-0.935355
H	-0.141755	-0.233050	-2.166134
O	2.428276	2.882376	-1.562516
H	2.322265	2.119862	-0.958472
H	2.566039	3.631597	-0.975117
O	-0.195306	3.259823	-2.391593
H	0.734257	3.133364	-2.109497
H	-0.956763	-1.138177	-0.353329
H	-0.708375	3.268478	-1.562131
H	-1.543461	-2.308443	0.470245

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	H40	0.988215
O1	H42	0.972501
H2	O10	0.986646
H3	O12	0.972404
O4	H5	0.961841
O4	H8	0.992103
O6	H9	0.987000
O6	H7	0.962378
O10	H11	0.962237
O12	H13	0.976005
O14	H15	0.977305
O14	H16	0.990283
O17	H18	0.962577
O17	H19	0.990568
O20	H21	0.974382
O20	H22	0.975833
O23	H25	0.975708
O23	H24	0.967817
O26	H28	0.961858
O26	H27	0.986527
O29	H31	0.977806
O29	H30	0.978813
O32	H34	0.980413
O32	H33	0.984656
O35	H37	0.961950
O35	H36	0.978537
O38	H41	0.975357
O38	H39	0.979621

Solvation input


CPCM Dielectric	-0.08534626Eh
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	-1068.05700510	Eh
Nuclear Repulsion	1297.33694501	Eh
Electronic Energy	-2365.39395011	Eh
One Electron Energy	-4059.96857131	Eh
Two Electron Energy	1694.57462120	Eh
Potential Energy	-2129.32776642	Eh
Kinetic Energy	1061.27076132	Eh
Virial Ratio	2.00639445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00703	-0.16479	-1.17182
y	-0.51776	-0.03561	-0.55336
z	0.93626	0.02930	0.96555
μ [Debye]			4.10771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0570051	Eh
Dispersion correction	-0.01900559	Eh
Final Single Point Energy	-1067.9366548	Eh
CPCM Dielectric	-0.08534626	Eh
Nuclear Repulsion	1297.33694501	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.694087	-1.366860	0.276801
H	2.363005	-2.153386	0.595072
H	1.168687	-2.385783	-1.113527
O	-1.089537	0.867395	-3.159356
H	-1.142903	0.795269	-4.117610
O	-1.723099	2.901045	-0.071288
H	-2.350948	3.575790	0.204978
H	-0.725266	1.770132	-2.963832
H	-2.268606	2.150073	-0.408144
O	2.672483	-1.555350	1.317388
H	3.597621	-1.779938	1.459450
O	1.604174	-3.116638	-0.640447
H	0.884754	-3.508228	-0.108434
O	1.813564	0.819112	0.127880
H	2.253954	0.083464	0.597891
H	1.193091	1.236738	0.777704
O	-1.083033	-0.348211	2.670739
H	-1.901751	-0.268503	3.170809
H	-1.348989	-0.693521	1.780661
O	0.661502	-2.496677	3.096227
H	1.432285	-2.177231	2.591971
H	0.045671	-1.738619	3.088076
O	-3.076171	0.826423	-1.177404
H	-2.829451	0.038708	-0.671508
H	-2.504193	0.788239	-1.967263
O	-0.508582	-3.840138	1.052195
H	-0.103437	-3.429138	1.853303
H	-0.777960	-4.725092	1.316089
O	0.082991	1.983002	1.813548
H	-0.352002	1.194567	2.197578
H	-0.576167	2.341501	1.186777
O	0.281207	-0.756785	-1.451701
H	0.823906	-0.125072	-0.926086
H	-0.143295	-0.227562	-2.159704
O	2.427251	2.871168	-1.572598
H	2.320132	2.118571	-0.955875
H	2.572015	3.629254	-0.997676
O	-0.195668	3.257548	-2.398068
H	0.735701	3.125610	-2.119018
H	-0.962691	-1.130124	-0.345249
H	-0.707762	3.267150	-1.566886
H	-1.544452	-2.308194	0.472223

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	H40	0.988904
O1	H42	0.972980
H2	O10	0.987504
H3	O12	0.973449
O4	H5	0.962445
O4	H8	0.992903
O6	H9	0.987425
O6	H7	0.962184
O10	H11	0.962550
O12	H13	0.976701
O14	H15	0.977769
O14	H16	0.990792
O17	H18	0.962664
O17	H19	0.991065
O20	H21	0.974898
O20	H22	0.976712
O23	H25	0.975958
O23	H24	0.968141
O26	H28	0.961950
O26	H27	0.987339
O29	H31	0.977677
O29	H30	0.978942
O32	H34	0.980585
O32	H33	0.984812
O35	H37	0.962386
O35	H36	0.978889
O38	H41	0.976318
O38	H39	0.981185

Solvation input


CPCM Dielectric	-0.08507028Eh
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	-1068.05723145	Eh
Nuclear Repulsion	1297.76447902	Eh
Electronic Energy	-2365.82171047	Eh
One Electron Energy	-4060.87231480	Eh
Two Electron Energy	1695.05060434	Eh
Potential Energy	-2129.31507942	Eh
Kinetic Energy	1061.25784797	Eh
Virial Ratio	2.00640691

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99471	-0.16435	-1.15906
y	-0.52055	-0.03050	-0.55105
z	0.91888	0.02355	0.94242
μ [Debye]			4.04716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05723145	Eh
Dispersion correction	-0.01901737	Eh
Final Single Point Energy	-1067.9366924	Eh
CPCM Dielectric	-0.08507028	Eh
Nuclear Repulsion	1297.76447902	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.698526	-1.365876	0.284002
H	2.360943	-2.148223	0.595789
H	1.165709	-2.370043	-1.108059
O	-1.088208	0.865756	-3.161307
H	-1.139670	0.789379	-4.119303
O	-1.717008	2.898271	-0.073427
H	-2.344137	3.574452	0.201135
H	-0.724528	1.769730	-2.968558
H	-2.263382	2.148233	-0.411676
O	2.671282	-1.552298	1.320151
H	3.596582	-1.777069	1.460753
O	1.604674	-3.103250	-0.641320
H	0.887554	-3.502398	-0.111714
O	1.811672	0.823482	0.135177
H	2.252235	0.087205	0.604246
H	1.192375	1.241376	0.786282
O	-1.080729	-0.352973	2.677115
H	-1.897202	-0.276032	3.181336
H	-1.350085	-0.695676	1.786688
O	0.662133	-2.505512	3.092282
H	1.433043	-2.182748	2.590059
H	0.046422	-1.747382	3.087846
O	-3.075116	0.830594	-1.183350
H	-2.833754	0.042132	-0.676276
H	-2.501551	0.789466	-1.972130
O	-0.506433	-3.841160	1.044849
H	-0.103558	-3.432019	1.848402
H	-0.773880	-4.728003	1.304455
O	0.078806	1.981044	1.820203
H	-0.355551	1.192232	2.203978
H	-0.578509	2.339217	1.191161
O	0.275299	-0.748983	-1.441059
H	0.818540	-0.116223	-0.916788
H	-0.145641	-0.222933	-2.153731
O	2.425550	2.859819	-1.583396
H	2.317910	2.115068	-0.956901
H	2.578150	3.624553	-1.019092
O	-0.194787	3.254204	-2.403314
H	0.736770	3.120415	-2.125528
H	-0.967153	-1.125036	-0.336784
H	-0.705761	3.264782	-1.571438
H	-1.546481	-2.307728	0.475107

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	H42	0.972997
O1	H40	0.989083
H2	O10	0.987997
H3	O12	0.973719
O4	H8	0.993270
O4	H5	0.962413
O6	H9	0.987671
O6	H7	0.962235
O10	H11	0.962534
O12	H13	0.976761
O14	H15	0.977868
O14	H16	0.991011
O17	H18	0.962698
O17	H19	0.991392
O20	H21	0.975042
O20	H22	0.976668
O23	H25	0.976136
O23	H24	0.968014
O26	H28	0.961984
O26	H27	0.987624
O29	H31	0.977775
O29	H30	0.978863
O32	H34	0.980724
O32	H33	0.985067
O35	H37	0.962571
O35	H36	0.979151
O38	H41	0.976332
O38	H39	0.981256

Solvation input


CPCM Dielectric	-0.08495287Eh
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	-1068.05740125	Eh
Nuclear Repulsion	1298.21541153	Eh
Electronic Energy	-2366.27281278	Eh
One Electron Energy	-4061.79038071	Eh
Two Electron Energy	1695.51756794	Eh
Potential Energy	-2129.31260679	Eh
Kinetic Energy	1061.25520554	Eh
Virial Ratio	2.00640958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98371	-0.16452	-1.14823
y	-0.51565	-0.02535	-0.54100
z	0.91230	0.01808	0.93038
μ [Debye]			4.00019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05740125	Eh
Dispersion correction	-0.01903091	Eh
Final Single Point Energy	-1067.93671946	Eh
CPCM Dielectric	-0.08495287	Eh
Nuclear Repulsion	1298.21541153	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.708930	-1.363454	0.299186
H	2.358226	-2.135390	0.596487
H	1.159243	-2.335675	-1.098189
O	-1.086214	0.862008	-3.165856
H	-1.131977	0.776608	-4.123189
O	-1.705304	2.892916	-0.077961
H	-2.329749	3.573387	0.192575
H	-0.722716	1.767783	-2.978533
H	-2.254548	2.146414	-0.420234
O	2.668709	-1.545642	1.326837
H	3.594390	-1.770003	1.464529
O	1.605004	-3.073327	-0.644250
H	0.892411	-3.487206	-0.120077
O	1.809297	0.835468	0.153458
H	2.249583	0.096108	0.618139
H	1.188298	1.248557	0.806532
O	-1.076671	-0.363621	2.691093
H	-1.887374	-0.293024	3.205580
H	-1.354145	-0.703071	1.801375
O	0.663263	-2.523646	3.085646
H	1.434378	-2.195351	2.587092
H	0.048031	-1.765628	3.087414
O	-3.074620	0.839410	-1.196642
H	-2.844776	0.049599	-0.687186
H	-2.497094	0.792369	-1.982587
O	-0.503166	-3.842904	1.029634
H	-0.096963	-3.441867	1.835789
H	-0.764683	-4.734571	1.278861
O	0.069363	1.978391	1.835933
H	-0.362125	1.187620	2.218376
H	-0.584522	2.333600	1.201409
O	0.263566	-0.731292	-1.417548
H	0.808419	-0.096529	-0.896610
H	-0.150182	-0.212281	-2.139931
O	2.422543	2.833526	-1.607839
H	2.312706	2.105948	-0.960905
H	2.594242	3.611965	-1.067335
O	-0.192068	3.247509	-2.414431
H	0.739462	3.106658	-2.140704
H	-0.978437	-1.113517	-0.319341
H	-0.699266	3.258532	-1.580659
H	-1.551467	-2.306268	0.480225

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	H42	0.972866
O1	H40	0.989275
H2	O10	0.988743
H3	O12	0.974112
O4	H8	0.993805
O4	H5	0.962223
O6	H9	0.987970
O6	H7	0.962373
O10	H11	0.962384
O12	H13	0.976648
O14	H15	0.977974
O14	H16	0.991357
O17	H18	0.962767
O17	H19	0.991875
O20	H21	0.975168
O20	H22	0.976271
O23	H25	0.976452
O23	H24	0.967561
O26	H28	0.962068
O26	H27	0.987784
O29	H31	0.977936
O29	H30	0.978654
O32	H34	0.981018
O32	H33	0.985477
O35	H37	0.963116
O35	H36	0.979774
O38	H41	0.975985
O38	H39	0.981078

Solvation input


CPCM Dielectric	-0.08477746Eh
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	-1068.05764162	Eh
Nuclear Repulsion	1298.92924729	Eh
Electronic Energy	-2366.98688890	Eh
One Electron Energy	-4063.24530868	Eh
Two Electron Energy	1696.25841978	Eh
Potential Energy	-2129.31558231	Eh
Kinetic Energy	1061.25794070	Eh
Virial Ratio	2.00640721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94904	-0.16503	-1.11408
y	-0.52098	-0.01533	-0.53631
z	0.88595	0.00570	0.89165
μ [Debye]			3.87476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05764162	Eh
Dispersion correction	-0.01905217	Eh
Final Single Point Energy	-1067.9367591	Eh
CPCM Dielectric	-0.08477746	Eh
Nuclear Repulsion	1298.92924729	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.710086	-1.363694	0.298977
H	2.360059	-2.133316	0.595220
H	1.159378	-2.334169	-1.099340
O	-1.086840	0.861433	-3.166202
H	-1.131571	0.775513	-4.123427
O	-1.706426	2.893495	-0.077869
H	-2.330205	3.574853	0.191894
H	-0.723676	1.767110	-2.979222
H	-2.256086	2.147748	-0.420426
O	2.669094	-1.545551	1.327409
H	3.594913	-1.769115	1.465125
O	1.604863	-3.072234	-0.646298
H	0.892593	-3.485135	-0.121723
O	1.810804	0.837512	0.155329
H	2.249687	0.097472	0.620026
H	1.190879	1.252134	0.808235
O	-1.077378	-0.365184	2.691961
H	-1.887751	-0.295275	3.206744
H	-1.354676	-0.703483	1.802001
O	0.664343	-2.523655	3.086983
H	1.435266	-2.195635	2.588312
H	0.048827	-1.766043	3.088151
O	-3.076721	0.839559	-1.197610
H	-2.846818	0.050095	-0.688062
H	-2.498973	0.792545	-1.983259
O	-0.502787	-3.843215	1.029381
H	-0.098709	-3.442194	1.836099
H	-0.762865	-4.735518	1.277377
O	0.068351	1.978511	1.837382
H	-0.362864	1.187434	2.219258
H	-0.585666	2.333270	1.202921
O	0.264123	-0.730051	-1.416924
H	0.807603	-0.094923	-0.895518
H	-0.149839	-0.211739	-2.139356
O	2.424018	2.831289	-1.609264
H	2.313749	2.102187	-0.965360
H	2.595779	3.607205	-1.067257
O	-0.190798	3.247348	-2.414504
H	0.740456	3.105439	-2.141110
H	-0.979670	-1.113895	-0.319288
H	-0.697611	3.258244	-1.580729
H	-1.552625	-2.306273	0.480064

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	H42	0.972647
O1	H40	0.989019
H2	O10	0.988469
H3	O12	0.973881
O4	H8	0.993529
O4	H5	0.962114
O6	H9	0.987730
O6	H7	0.962352
O10	H11	0.962334
O12	H13	0.976214
O14	H15	0.977865
O14	H16	0.991214
O17	H18	0.962597
O17	H19	0.991650
O20	H21	0.974983
O20	H22	0.976134
O23	H25	0.976344
O23	H24	0.967341
O26	H28	0.961950
O26	H27	0.987366
O29	H31	0.977821
O29	H30	0.978559
O32	H34	0.980775
O32	H33	0.985202
O35	H37	0.961935
O35	H36	0.978959
O38	H41	0.975786
O38	H39	0.980875

Solvation input


CPCM Dielectric	-0.08478039Eh
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	-1068.05754141	Eh
Nuclear Repulsion	1298.67667833	Eh
Electronic Energy	-2366.73421975	Eh
One Electron Energy	-4062.72877961	Eh
Two Electron Energy	1695.99455986	Eh
Potential Energy	-2129.32314696	Eh
Kinetic Energy	1061.26560554	Eh
Virial Ratio	2.00639985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94850	-0.16598	-1.11449
y	-0.52155	-0.01433	-0.53588
z	0.88218	0.00493	0.88711
μ [Debye]			3.86839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05754141	Eh
Dispersion correction	-0.0190428	Eh
Final Single Point Energy	-1067.93677257	Eh
CPCM Dielectric	-0.08478039	Eh
Nuclear Repulsion	1298.67667833	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF7_orca
O	-1.710086	-1.363694	0.298977
H	2.360059	-2.133316	0.595220
H	1.159378	-2.334169	-1.099340
O	-1.086840	0.861433	-3.166202
H	-1.131571	0.775513	-4.123427
O	-1.706426	2.893495	-0.077869
H	-2.330205	3.574853	0.191894
H	-0.723676	1.767110	-2.979222
H	-2.256086	2.147748	-0.420426
O	2.669094	-1.545551	1.327409
H	3.594913	-1.769115	1.465125
O	1.604863	-3.072234	-0.646298
H	0.892593	-3.485135	-0.121723
O	1.810804	0.837512	0.155329
H	2.249687	0.097472	0.620026
H	1.190879	1.252134	0.808235
O	-1.077378	-0.365184	2.691961
H	-1.887751	-0.295275	3.206744
H	-1.354676	-0.703483	1.802001
O	0.664343	-2.523655	3.086983
H	1.435266	-2.195635	2.588312
H	0.048827	-1.766043	3.088151
O	-3.076721	0.839559	-1.197610
H	-2.846818	0.050095	-0.688062
H	-2.498973	0.792545	-1.983259
O	-0.502787	-3.843215	1.029381
H	-0.098709	-3.442194	1.836099
H	-0.762865	-4.735518	1.277377
O	0.068351	1.978511	1.837382
H	-0.362864	1.187434	2.219258
H	-0.585666	2.333270	1.202921
O	0.264123	-0.730051	-1.416924
H	0.807603	-0.094923	-0.895518
H	-0.149839	-0.211739	-2.139356
O	2.424018	2.831289	-1.609264
H	2.313749	2.102187	-0.965360
H	2.595779	3.607205	-1.067257
O	-0.190798	3.247348	-2.414504
H	0.740456	3.105439	-2.141110
H	-0.979670	-1.113895	-0.319288
H	-0.697611	3.258244	-1.580729
H	-1.552625	-2.306273	0.480064

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	H42	0.972647
O1	H40	0.989019
H2	O10	0.988469
H3	O12	0.973881
O4	H8	0.993529
O4	H5	0.962114
O6	H9	0.987730
O6	H7	0.962352
O10	H11	0.962334
O12	H13	0.976214
O14	H15	0.977865
O14	H16	0.991214
O17	H18	0.962597
O17	H19	0.991650
O20	H21	0.974983
O20	H22	0.976134
O23	H25	0.976344
O23	H24	0.967341
O26	H28	0.961950
O26	H27	0.987366
O29	H31	0.977821
O29	H30	0.978559
O32	H34	0.980775
O32	H33	0.985202
O35	H37	0.961935
O35	H36	0.978959
O38	H41	0.975786
O38	H39	0.980875

Solvation input


CPCM Dielectric	-0.08478067Eh
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	-1068.05751538	Eh
Nuclear Repulsion	1298.67667833	Eh
Electronic Energy	-2366.73419372	Eh
One Electron Energy	-4062.72724998	Eh
Two Electron Energy	1695.99305626	Eh
Potential Energy	-2129.32123675	Eh
Kinetic Energy	1061.26372137	Eh
Virial Ratio	2.00640161

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94850	-0.16600	-1.11450
y	-0.52155	-0.01427	-0.53582
z	0.88218	0.00496	0.88713
μ [Debye]			3.86840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05751538	Eh
Dispersion correction	-0.0190428	Eh
Final Single Point Energy	-1067.93674654	Eh
CPCM Dielectric	-0.08478067	Eh
Nuclear Repulsion	1298.67667833	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496985
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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