/15H2O/15-agua/water CONF349

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.227276	0.020556	3.645495
H	-0.223724	0.554016	-3.055801
H	-0.216852	2.639590	-2.612134
O	0.139822	2.728053	2.983622
H	1.076911	2.946534	2.959956
O	-0.523630	2.232687	0.360034
H	-1.353248	1.709772	0.450173
H	-0.113788	2.664640	2.040664
H	-0.579405	2.721678	-0.494018
O	0.301879	1.244102	-3.491076
H	1.204399	1.078902	-3.154927
O	-0.512794	3.408686	-2.070017
H	-1.417414	3.576860	-2.351430
O	-2.809443	0.840708	0.775223
H	-2.987005	0.303078	-0.005839
H	-2.543813	0.191496	1.463270
O	-3.065894	-1.943238	-1.019492
H	-3.377965	-2.587120	-1.662649
H	-2.630489	-2.468872	-0.307759
O	2.057683	1.262795	0.340738
H	2.298693	1.060060	-0.586511
H	1.121981	1.551834	0.311468
O	-1.973865	-0.991508	2.606649
H	-2.604229	-1.130994	3.320267
H	-1.158041	-0.612005	3.035657
O	-0.789820	-0.670781	-1.677695
H	-1.659009	-1.116222	-1.540361
H	-0.768001	0.021620	-1.013363
O	2.706441	0.612466	-2.255747
H	2.820257	-0.371207	-2.252999
H	3.544741	0.977352	-2.555777
O	1.873505	-0.985655	1.658268
H	1.997651	-0.127679	1.158667
H	2.756883	-1.263878	1.919840
O	-1.659870	-3.191818	0.947603
H	-0.782280	-3.090179	0.544622
H	-1.719276	-2.462622	1.597202
O	0.866860	-2.490888	-0.410358
H	1.226836	-1.994699	0.356599
H	0.293450	-1.844849	-0.876315
O	2.921362	-2.057877	-2.186100
H	2.216643	-2.292532	-1.542594
H	0.875332	-0.350995	3.013849
H	2.577109	-2.349910	-3.036124
H	0.190599	0.977259	3.437914

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	0.979651
O1	H43	0.978266
H2	O10	0.970537
H3	O12	0.986398
O4	H8	0.978524
O4	H5	0.962512
O6	H7	0.984800
O6	H9	0.985712
O10	H11	0.977154
O12	H13	0.962192
O14	H15	0.964693
O14	H16	0.982570
O17	H19	0.986120
O17	H18	0.962093
O20	H22	0.979765
O20	H21	0.979274
O23	H24	0.962323
O23	H25	0.996815
O26	H28	0.959808
O26	H27	0.986290
O29	H31	0.962240
O29	H30	0.990239
O32	H33	1.000568
O32	H34	0.962385
O35	H36	0.971024
O35	H37	0.978384
O38	H39	0.981840
O38	H40	0.981469
O41	H44	0.962463
O41	H42	0.982747

Solvation input


CPCM Dielectric	-0.10697946Eh
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	-1144.33952441	Eh
Nuclear Repulsion	1451.86291913	Eh
Electronic Energy	-2596.20244354	Eh
One Electron Energy	-4472.57528047	Eh
Two Electron Energy	1876.37283693	Eh
Potential Energy	-2281.43937029	Eh
Kinetic Energy	1137.09984588	Eh
Virial Ratio	2.00636679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45607	0.10696	0.56303
y	-0.93694	-0.12762	-1.06456
z	-1.54215	-0.15166	-1.69381
μ [Debye]			5.28259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33952441	Eh
Dispersion correction	-0.02035323	Eh
Final Single Point Energy	-1144.21854546	Eh
CPCM Dielectric	-0.10697946	Eh
Nuclear Repulsion	1451.86291913	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.226373	0.021099	3.646009
H	-0.222206	0.554247	-3.052476
H	-0.217439	2.640508	-2.615150
O	0.138722	2.728245	2.983088
H	1.075819	2.945555	2.959948
O	-0.522378	2.232008	0.359460
H	-1.354897	1.713662	0.451893
H	-0.114709	2.666127	2.040142
H	-0.577380	2.718350	-0.496428
O	0.301289	1.242433	-3.494420
H	1.204371	1.080221	-3.157748
O	-0.514511	3.408439	-2.072231
H	-1.422125	3.567979	-2.347988
O	-2.812790	0.840139	0.778239
H	-2.989628	0.302271	-0.000421
H	-2.542715	0.190871	1.464640
O	-3.070462	-1.945300	-1.018471
H	-3.364064	-2.587298	-1.672277
H	-2.630334	-2.472055	-0.310886
O	2.059169	1.260328	0.341719
H	2.301865	1.057394	-0.584915
H	1.123393	1.548112	0.311860
O	-1.975533	-0.991670	2.609106
H	-2.605747	-1.129731	3.323458
H	-1.157697	-0.615030	3.037101
O	-0.789066	-0.671737	-1.679249
H	-1.665279	-1.104796	-1.536716
H	-0.757913	0.028511	-1.018152
O	2.705625	0.612976	-2.256691
H	2.819201	-0.370604	-2.254510
H	3.544721	0.976643	-2.556182
O	1.874299	-0.987014	1.662622
H	1.998371	-0.136703	1.150951
H	2.758500	-1.264025	1.923899
O	-1.661039	-3.190630	0.947783
H	-0.783688	-3.084956	0.545445
H	-1.721583	-2.462676	1.598562
O	0.867012	-2.487356	-0.408835
H	1.225913	-1.991423	0.358944
H	0.295630	-1.840145	-0.875085
O	2.920697	-2.058082	-2.188237
H	2.216648	-2.291354	-1.543629
H	0.874970	-0.349806	3.014477
H	2.576042	-2.352142	-3.037323
H	0.190994	0.977695	3.436872

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	0.979830
O1	H43	0.978305
H2	O10	0.971062
H3	O12	0.986271
O4	H8	0.978383
O4	H5	0.962242
O6	H7	0.985045
O6	H9	0.985950
O10	H11	0.977352
O12	H13	0.961903
O14	H15	0.962749
O14	H16	0.982668
O17	H19	0.985830
O17	H18	0.962198
O20	H22	0.979483
O20	H21	0.979150
O23	H24	0.962564
O23	H25	0.996942
O26	H28	0.963518
O26	H27	0.987727
O29	H31	0.962305
O29	H30	0.990118
O32	H33	1.000115
O32	H34	0.962711
O35	H36	0.970973
O35	H37	0.978313
O38	H39	0.981959
O38	H40	0.981197
O41	H44	0.962396
O41	H42	0.982660

Solvation input


CPCM Dielectric	-0.10746050Eh
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	-1144.33956009	Eh
Nuclear Repulsion	1451.53930411	Eh
Electronic Energy	-2595.87886420	Eh
One Electron Energy	-4471.88646812	Eh
Two Electron Energy	1876.00760392	Eh
Potential Energy	-2281.43452771	Eh
Kinetic Energy	1137.09496762	Eh
Virial Ratio	2.00637114

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48628	0.11137	0.59764
y	-0.92588	-0.12452	-1.05040
z	-1.54942	-0.15036	-1.69978
μ [Debye]			5.30121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33956009	Eh
Dispersion correction	-0.02035047	Eh
Final Single Point Energy	-1144.21863359	Eh
CPCM Dielectric	-0.1074605	Eh
Nuclear Repulsion	1451.53930411	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.225876	0.019789	3.646886
H	-0.219762	0.552517	-3.052919
H	-0.220066	2.641144	-2.620671
O	0.137075	2.727206	2.982099
H	1.074062	2.944065	2.960374
O	-0.520272	2.229336	0.357657
H	-1.354324	1.714162	0.452814
H	-0.115361	2.666934	2.038965
H	-0.576307	2.712890	-0.499988
O	0.300356	1.240002	-3.501386
H	1.204248	1.080053	-3.165304
O	-0.520159	3.406045	-2.075756
H	-1.433648	3.549384	-2.341281
O	-2.818787	0.840047	0.786289
H	-2.995789	0.302270	0.009639
H	-2.544672	0.189477	1.470122
O	-3.074177	-1.943704	-1.022026
H	-3.332252	-2.587016	-1.691122
H	-2.635923	-2.467400	-0.311329
O	2.062852	1.253465	0.339294
H	2.304782	1.048051	-0.586595
H	1.127552	1.541289	0.310686
O	-1.977893	-0.993055	2.614580
H	-2.608380	-1.128232	3.329542
H	-1.160272	-0.613318	3.040407
O	-0.785202	-0.663343	-1.679584
H	-1.662986	-1.094632	-1.532559
H	-0.750159	0.040605	-1.018094
O	2.704959	0.612967	-2.260947
H	2.817857	-0.370434	-2.260434
H	3.545786	0.974715	-2.558178
O	1.877024	-0.991423	1.667237
H	2.000544	-0.135525	1.167016
H	2.761170	-1.267277	1.931053
O	-1.663595	-3.187489	0.945480
H	-0.785717	-3.076273	0.545742
H	-1.725833	-2.462479	1.599383
O	0.866324	-2.479721	-0.408367
H	1.225792	-1.985314	0.360212
H	0.296283	-1.830677	-0.873475
O	2.919471	-2.059337	-2.193306
H	2.217065	-2.289400	-1.546126
H	0.874683	-0.350219	3.014664
H	2.573019	-2.356764	-3.040418
H	0.191196	0.976186	3.435063

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	0.980187
O1	H43	0.978551
H2	O10	0.971741
H3	O12	0.985932
O4	H8	0.978191
O4	H5	0.962000
O6	H7	0.984937
O6	H9	0.986164
O10	H11	0.977525
O12	H13	0.962035
O14	H15	0.961103
O14	H16	0.982857
O17	H19	0.985604
O17	H18	0.963402
O20	H22	0.979003
O20	H21	0.978772
O23	H24	0.962786
O23	H25	0.997012
O26	H28	0.966613
O26	H27	0.989005
O29	H31	0.962392
O29	H30	0.989860
O32	H33	0.999019
O32	H34	0.963020
O35	H36	0.970994
O35	H37	0.978316
O38	H39	0.982023
O38	H40	0.981086
O41	H44	0.962336
O41	H42	0.982418

Solvation input


CPCM Dielectric	-0.10791804Eh
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	-1144.33952864	Eh
Nuclear Repulsion	1451.16481029	Eh
Electronic Energy	-2595.50433892	Eh
One Electron Energy	-4471.08916673	Eh
Two Electron Energy	1875.58482781	Eh
Potential Energy	-2281.42561947	Eh
Kinetic Energy	1137.08609084	Eh
Virial Ratio	2.00637897

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52013	0.11904	0.63917
y	-0.91792	-0.11993	-1.03785
z	-1.52248	-0.14598	-1.66846
μ [Debye]			5.25202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33952864	Eh
Dispersion correction	-0.0203479	Eh
Final Single Point Energy	-1144.21866903	Eh
CPCM Dielectric	-0.10791804	Eh
Nuclear Repulsion	1451.16481029	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.224798	0.020326	3.648302
H	-0.218943	0.551145	-3.055228
H	-0.223090	2.639175	-2.622660
O	0.136693	2.727079	2.981574
H	1.073795	2.943783	2.960434
O	-0.519795	2.227063	0.356776
H	-1.354043	1.713159	0.452911
H	-0.114970	2.666051	2.038329
H	-0.576533	2.710837	-0.500633
O	0.300189	1.238563	-3.505054
H	1.204184	1.079536	-3.169020
O	-0.524518	3.402767	-2.076854
H	-1.439643	3.541419	-2.339463
O	-2.821123	0.840657	0.790392
H	-2.998993	0.302138	0.013782
H	-2.547237	0.190272	1.474474
O	-3.071304	-1.941567	-1.027054
H	-3.320264	-2.584967	-1.698928
H	-2.634098	-2.464402	-0.315027
O	2.064995	1.250998	0.339302
H	2.306448	1.046708	-0.587037
H	1.129837	1.538735	0.311324
O	-1.979285	-0.992693	2.617497
H	-2.609448	-1.127702	3.332678
H	-1.160619	-0.615030	3.043123
O	-0.782351	-0.656150	-1.677512
H	-1.658051	-1.091108	-1.532472
H	-0.750631	0.045627	-1.014980
O	2.704981	0.612651	-2.262588
H	2.817396	-0.370746	-2.262992
H	3.546150	0.973834	-2.559586
O	1.877903	-0.992046	1.671914
H	2.003321	-0.141551	1.163192
H	2.761705	-1.268728	1.935771
O	-1.665312	-3.185058	0.944911
H	-0.787284	-3.073743	0.545404
H	-1.727283	-2.460322	1.599084
O	0.865847	-2.476185	-0.406846
H	1.227005	-1.983287	0.361982
H	0.296996	-1.825655	-0.871647
O	2.918092	-2.060378	-2.195303
H	2.215615	-2.289117	-1.547869
H	0.874167	-0.350368	3.017015
H	2.571326	-2.358339	-3.042103
H	0.189812	0.976315	3.434749

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	0.980175
O1	H43	0.978579
H2	O10	0.971795
H3	O12	0.985817
O4	H8	0.978146
O4	H5	0.962064
O6	H7	0.984535
O6	H9	0.986107
O10	H11	0.977454
O12	H13	0.962103
O14	H15	0.961646
O14	H16	0.982844
O17	H19	0.985641
O17	H18	0.962995
O20	H22	0.978824
O20	H21	0.978845
O23	H24	0.962713
O23	H25	0.996996
O26	H28	0.965632
O26	H27	0.988471
O29	H31	0.962406
O29	H30	0.989801
O32	H33	0.998934
O32	H34	0.962953
O35	H36	0.971046
O35	H37	0.978277
O38	H39	0.982079
O38	H40	0.981234
O41	H44	0.962340
O41	H42	0.982327

Solvation input


CPCM Dielectric	-0.10795272Eh
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	-1144.33953663	Eh
Nuclear Repulsion	1451.13592368	Eh
Electronic Energy	-2595.47546031	Eh
One Electron Energy	-4471.02217054	Eh
Two Electron Energy	1875.54671023	Eh
Potential Energy	-2281.42686437	Eh
Kinetic Energy	1137.08732774	Eh
Virial Ratio	2.00637788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53022	0.12145	0.65168
y	-0.93090	-0.11794	-1.04884
z	-1.52680	-0.14465	-1.67145
μ [Debye]			5.28210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33953663	Eh
Dispersion correction	-0.02034796	Eh
Final Single Point Energy	-1144.2186982	Eh
CPCM Dielectric	-0.10795272	Eh
Nuclear Repulsion	1451.13592368	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.222742	0.020319	3.651733
H	-0.217176	0.548291	-3.059149
H	-0.230954	2.632378	-2.627359
O	0.136489	2.725753	2.980357
H	1.073668	2.943036	2.960166
O	-0.519360	2.220617	0.355191
H	-1.355321	1.711937	0.455923
H	-0.113872	2.663356	2.036926
H	-0.577842	2.703908	-0.502245
O	0.299340	1.233941	-3.514903
H	1.203925	1.079036	-3.179203
O	-0.536801	3.392608	-2.079507
H	-1.454871	3.521657	-2.336809
O	-2.827066	0.841596	0.800507
H	-3.006499	0.301734	0.023448
H	-2.552959	0.192058	1.485244
O	-3.062803	-1.937542	-1.041568
H	-3.290460	-2.580558	-1.720037
H	-2.626973	-2.458354	-0.327110
O	2.070310	1.245449	0.338348
H	2.310600	1.040910	-0.588488
H	1.135373	1.532784	0.310516
O	-1.982621	-0.992378	2.625132
H	-2.611890	-1.127011	3.340906
H	-1.163193	-0.615251	3.049698
O	-0.775932	-0.640862	-1.671772
H	-1.652142	-1.072587	-1.529514
H	-0.744737	0.060230	-1.011876
O	2.705098	0.611025	-2.267587
H	2.816722	-0.372330	-2.268984
H	3.547002	0.971441	-2.563466
O	1.881086	-0.994074	1.680657
H	2.009819	-0.147258	1.166762
H	2.763610	-1.272532	1.946215
O	-1.668959	-3.178077	0.942695
H	-0.790059	-3.065690	0.545203
H	-1.732465	-2.455232	1.598750
O	0.865065	-2.468524	-0.403897
H	1.228649	-1.980015	0.366530
H	0.299001	-1.814448	-0.867578
O	2.914184	-2.063475	-2.200866
H	2.212753	-2.288909	-1.551361
H	0.872613	-0.352372	3.022084
H	2.564816	-2.362417	-3.046268
H	0.188511	0.975927	3.436827

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	0.980073
O1	H43	0.978616
H2	O10	0.971914
H3	O12	0.985715
O4	H8	0.978078
O4	H5	0.962249
O6	H7	0.983734
O6	H9	0.985995
O10	H11	0.977223
O12	H13	0.962138
O14	H15	0.963051
O14	H16	0.982802
O17	H19	0.985720
O17	H18	0.962090
O20	H22	0.978490
O20	H21	0.979081
O23	H24	0.962516
O23	H25	0.996967
O26	H28	0.963310
O26	H27	0.987101
O29	H31	0.962417
O29	H30	0.989671
O32	H33	0.998878
O32	H34	0.962761
O35	H36	0.971131
O35	H37	0.978236
O38	H39	0.982035
O38	H40	0.981450
O41	H44	0.962356
O41	H42	0.982183

Solvation input


CPCM Dielectric	-0.10791246Eh
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	-1144.33951841	Eh
Nuclear Repulsion	1451.07861636	Eh
Electronic Energy	-2595.41813477	Eh
One Electron Energy	-4470.89177034	Eh
Two Electron Energy	1875.47363557	Eh
Potential Energy	-2281.42988606	Eh
Kinetic Energy	1137.09036764	Eh
Virial Ratio	2.00637518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55278	0.12659	0.67937
y	-0.93144	-0.11291	-1.04435
z	-1.51764	-0.13917	-1.65681
μ [Debye]			5.26908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33951841	Eh
Dispersion correction	-0.02034733	Eh
Final Single Point Energy	-1144.21873417	Eh
CPCM Dielectric	-0.10791246	Eh
Nuclear Repulsion	1451.07861636	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.217178	0.020766	3.662696
H	-0.211165	0.540850	-3.069184
H	-0.252102	2.614048	-2.643058
O	0.136673	2.722423	2.976237
H	1.074165	2.939657	2.959719
O	-0.518111	2.199249	0.350741
H	-1.360235	1.707009	0.469617
H	-0.108600	2.654390	2.032050
H	-0.584421	2.678612	-0.508392
O	0.296452	1.220674	-3.545188
H	1.203688	1.078382	-3.212682
O	-0.576613	3.361458	-2.088385
H	-1.505420	3.454394	-2.327440
O	-2.846048	0.843960	0.830911
H	-3.029684	0.301358	0.054824
H	-2.569744	0.196692	1.516817
O	-3.039133	-1.921994	-1.088383
H	-3.186891	-2.568532	-1.791480
H	-2.617494	-2.430650	-0.356118
O	2.087370	1.227188	0.334332
H	2.322029	1.023887	-0.594539
H	1.152497	1.511762	0.309911
O	-1.993366	-0.991048	2.649180
H	-2.618501	-1.126303	3.368163
H	-1.169498	-0.618777	3.069807
O	-0.753092	-0.591901	-1.655627
H	-1.627131	-1.026640	-1.524212
H	-0.729820	0.108705	-0.998996
O	2.705877	0.605794	-2.283218
H	2.812136	-0.377772	-2.289889
H	3.550687	0.962491	-2.575401
O	1.890919	-0.999441	1.707887
H	2.028931	-0.164469	1.177728
H	2.769932	-1.283178	1.978889
O	-1.680793	-3.152864	0.931188
H	-0.797143	-3.039021	0.544368
H	-1.749395	-2.438171	1.595663
O	0.861666	-2.444975	-0.395051
H	1.235009	-1.972955	0.380909
H	0.307039	-1.776049	-0.852408
O	2.900834	-2.073373	-2.217932
H	2.204042	-2.287823	-1.560139
H	0.870052	-0.355618	3.038393
H	2.541308	-2.375777	-3.057968
H	0.182280	0.975020	3.442859

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	0.979871
O1	H43	0.978603
H2	O10	0.972839
H3	O12	0.985693
O4	H8	0.977894
O4	H5	0.962473
O6	H7	0.982652
O6	H9	0.986050
O10	H11	0.976670
O12	H13	0.963570
O14	H15	0.964598
O14	H16	0.982734
O17	H19	0.986267
O17	H18	0.966535
O20	H22	0.977531
O20	H21	0.979386
O23	H24	0.962302
O23	H25	0.997132
O26	H28	0.960497
O26	H27	0.984993
O29	H31	0.962449
O29	H30	0.989312
O32	H33	0.998646
O32	H34	0.962607
O35	H36	0.971302
O35	H37	0.978274
O38	H39	0.981989
O38	H40	0.981962
O41	H44	0.962480
O41	H42	0.981937

Solvation input


CPCM Dielectric	-0.10785882Eh
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	-1144.33939291	Eh
Nuclear Repulsion	1450.86922199	Eh
Electronic Energy	-2595.20861490	Eh
One Electron Energy	-4470.43913911	Eh
Two Electron Energy	1875.23052421	Eh
Potential Energy	-2281.41700872	Eh
Kinetic Energy	1137.07761580	Eh
Virial Ratio	2.00638635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63004	0.13879	0.76882
y	-0.95415	-0.09952	-1.05367
z	-1.46576	-0.12082	-1.58657
μ [Debye]			5.22060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33939291	Eh
Dispersion correction	-0.02035017	Eh
Final Single Point Energy	-1144.21868109	Eh
CPCM Dielectric	-0.10785882	Eh
Nuclear Repulsion	1450.86922199	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.218790	0.020364	3.660932
H	-0.211885	0.543060	-3.066817
H	-0.249304	2.616220	-2.639880
O	0.137268	2.722891	2.977094
H	1.074648	2.939948	2.959626
O	-0.519612	2.201815	0.352414
H	-1.361115	1.707148	0.469845
H	-0.109042	2.655084	2.033121
H	-0.585554	2.681446	-0.506667
O	0.297235	1.223706	-3.539296
H	1.204244	1.079150	-3.207157
O	-0.570576	3.365435	-2.086037
H	-1.495596	3.467943	-2.330712
O	-2.842118	0.843048	0.824125
H	-3.023845	0.302228	0.047592
H	-2.566930	0.194909	1.509632
O	-3.039509	-1.922832	-1.081704
H	-3.215094	-2.567124	-1.773323
H	-2.617759	-2.435241	-0.352560
O	2.083977	1.231028	0.334479
H	2.319147	1.027456	-0.594021
H	1.148812	1.515524	0.309836
O	-1.991284	-0.991169	2.644775
H	-2.616394	-1.128063	3.363646
H	-1.168664	-0.616683	3.065812
O	-0.754779	-0.601994	-1.659879
H	-1.628913	-1.038987	-1.528957
H	-0.732612	0.099776	-1.002075
O	2.706210	0.606400	-2.280333
H	2.812829	-0.377209	-2.285434
H	3.550491	0.963670	-2.573165
O	1.889566	-0.997373	1.701797
H	2.025020	-0.157433	1.179393
H	2.769196	-1.280126	1.972116
O	-1.678454	-3.155659	0.931939
H	-0.795131	-3.043881	0.544062
H	-1.746060	-2.439536	1.594842
O	0.862725	-2.450831	-0.396282
H	1.233707	-1.975863	0.378634
H	0.306452	-1.784420	-0.854514
O	2.902419	-2.071764	-2.214340
H	2.205555	-2.288470	-1.557296
H	0.871178	-0.354717	3.035512
H	2.543369	-2.372689	-3.055040
H	0.183768	0.975075	3.443109

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	0.979871
O1	H43	0.978492
H2	O10	0.972481
H3	O12	0.985536
O4	H8	0.977932
O4	H5	0.962341
O6	H7	0.983165
O6	H9	0.986111
O10	H11	0.976667
O12	H13	0.962308
O14	H15	0.963595
O14	H16	0.982717
O17	H19	0.985945
O17	H18	0.961394
O20	H22	0.977793
O20	H21	0.979213
O23	H24	0.962433
O23	H25	0.997104
O26	H28	0.962122
O26	H27	0.986009
O29	H31	0.962394
O29	H30	0.989384
O32	H33	0.998375
O32	H34	0.962689
O35	H36	0.971186
O35	H37	0.978184
O38	H39	0.981691
O38	H40	0.981590
O41	H44	0.962418
O41	H42	0.981982

Solvation input


CPCM Dielectric	-0.10756235Eh
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	-1144.33950063	Eh
Nuclear Repulsion	1451.12600060	Eh
Electronic Energy	-2595.46550123	Eh
One Electron Energy	-4470.96809352	Eh
Two Electron Energy	1875.50259228	Eh
Potential Energy	-2281.42984175	Eh
Kinetic Energy	1137.09034111	Eh
Virial Ratio	2.00637518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59996	0.13227	0.73223
y	-0.94717	-0.10643	-1.05360
z	-1.46513	-0.12450	-1.58962
μ [Debye]			5.19246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33950063	Eh
Dispersion correction	-0.02035285	Eh
Final Single Point Energy	-1144.21874606	Eh
CPCM Dielectric	-0.10756235	Eh
Nuclear Repulsion	1451.1260006	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.219576	0.020185	3.661671
H	-0.210265	0.542954	-3.064730
H	-0.250824	2.615265	-2.640324
O	0.138048	2.722709	2.976932
H	1.075446	2.939171	2.959041
O	-0.521215	2.199257	0.353160
H	-1.363794	1.706052	0.472303
H	-0.108607	2.654081	2.033151
H	-0.587867	2.678513	-0.506161
O	0.296937	1.223651	-3.539400
H	1.204766	1.080483	-3.209024
O	-0.573394	3.363280	-2.085924
H	-1.498446	3.463769	-2.330045
O	-2.842113	0.842803	0.824014
H	-3.022307	0.303293	0.047172
H	-2.567475	0.193888	1.508997
O	-3.040379	-1.920477	-1.082849
H	-3.208967	-2.563996	-1.778012
H	-2.616505	-2.433136	-0.355525
O	2.083963	1.230883	0.333701
H	2.319307	1.026810	-0.594503
H	1.148612	1.514581	0.309135
O	-1.991259	-0.990836	2.645859
H	-2.615242	-1.129780	3.365467
H	-1.168983	-0.614839	3.066142
O	-0.753478	-0.603828	-1.660369
H	-1.630211	-1.037982	-1.528533
H	-0.728927	0.101163	-1.003944
O	2.706623	0.605955	-2.280974
H	2.812379	-0.377715	-2.284964
H	3.551446	0.962369	-2.573206
O	1.890733	-0.996412	1.702115
H	2.025221	-0.155427	1.181661
H	2.770502	-1.278670	1.972699
O	-1.679621	-3.152023	0.930032
H	-0.795976	-3.041415	0.542635
H	-1.746516	-2.436446	1.593430
O	0.863191	-2.451800	-0.394749
H	1.233455	-1.975989	0.379636
H	0.307406	-1.785532	-0.853277
O	2.900316	-2.072409	-2.214628
H	2.204871	-2.288915	-1.556034
H	0.871811	-0.354525	3.035954
H	2.538797	-2.372601	-3.054482
H	0.185325	0.975037	3.444211

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	0.979900
O1	H43	0.978437
H2	O10	0.972581
H3	O12	0.985361
O4	H8	0.977891
O4	H5	0.962232
O6	H7	0.983558
O6	H9	0.986185
O10	H11	0.976626
O12	H13	0.961985
O14	H15	0.962821
O14	H16	0.982710
O17	H19	0.985641
O17	H18	0.962180
O20	H22	0.977737
O20	H21	0.979079
O23	H24	0.962547
O23	H25	0.997070
O26	H28	0.963592
O26	H27	0.987183
O29	H31	0.962370
O29	H30	0.989347
O32	H33	0.998106
O32	H34	0.962745
O35	H36	0.971153
O35	H37	0.978071
O38	H39	0.981409
O38	H40	0.981355
O41	H44	0.962375
O41	H42	0.981970

Solvation input


CPCM Dielectric	-0.10765570Eh
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	-1144.33956563	Eh
Nuclear Repulsion	1451.24905756	Eh
Electronic Energy	-2595.58862319	Eh
One Electron Energy	-4471.20534419	Eh
Two Electron Energy	1875.61672100	Eh
Potential Energy	-2281.43175321	Eh
Kinetic Energy	1137.09218757	Eh
Virial Ratio	2.00637361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60977	0.13103	0.74080
y	-0.94175	-0.10846	-1.05021
z	-1.46355	-0.12358	-1.58713
μ [Debye]			5.19093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33956563	Eh
Dispersion correction	-0.02035806	Eh
Final Single Point Energy	-1144.21876561	Eh
CPCM Dielectric	-0.1076557	Eh
Nuclear Repulsion	1451.24905756	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF349_orca
O	0.219576	0.020185	3.661671
H	-0.210265	0.542954	-3.064730
H	-0.250824	2.615265	-2.640324
O	0.138048	2.722709	2.976932
H	1.075446	2.939171	2.959041
O	-0.521215	2.199257	0.353160
H	-1.363794	1.706052	0.472303
H	-0.108607	2.654081	2.033151
H	-0.587867	2.678513	-0.506161
O	0.296937	1.223651	-3.539400
H	1.204766	1.080483	-3.209024
O	-0.573394	3.363280	-2.085924
H	-1.498446	3.463769	-2.330045
O	-2.842113	0.842803	0.824014
H	-3.022307	0.303293	0.047172
H	-2.567475	0.193888	1.508997
O	-3.040379	-1.920477	-1.082849
H	-3.208967	-2.563996	-1.778012
H	-2.616505	-2.433136	-0.355525
O	2.083963	1.230883	0.333701
H	2.319307	1.026810	-0.594503
H	1.148612	1.514581	0.309135
O	-1.991259	-0.990836	2.645859
H	-2.615242	-1.129780	3.365467
H	-1.168983	-0.614839	3.066142
O	-0.753478	-0.603828	-1.660369
H	-1.630211	-1.037982	-1.528533
H	-0.728927	0.101163	-1.003944
O	2.706623	0.605955	-2.280974
H	2.812379	-0.377715	-2.284964
H	3.551446	0.962369	-2.573206
O	1.890733	-0.996412	1.702115
H	2.025221	-0.155427	1.181661
H	2.770502	-1.278670	1.972699
O	-1.679621	-3.152023	0.930032
H	-0.795976	-3.041415	0.542635
H	-1.746516	-2.436446	1.593430
O	0.863191	-2.451800	-0.394749
H	1.233455	-1.975989	0.379636
H	0.307406	-1.785532	-0.853277
O	2.900316	-2.072409	-2.214628
H	2.204871	-2.288915	-1.556034
H	0.871811	-0.354525	3.035954
H	2.538797	-2.372601	-3.054482
H	0.185325	0.975037	3.444211

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	0.979900
O1	H43	0.978437
H2	O10	0.972581
H3	O12	0.985361
O4	H8	0.977891
O4	H5	0.962232
O6	H7	0.983558
O6	H9	0.986185
O10	H11	0.976626
O12	H13	0.961985
O14	H15	0.962821
O14	H16	0.982710
O17	H19	0.985641
O17	H18	0.962180
O20	H22	0.977737
O20	H21	0.979079
O23	H24	0.962547
O23	H25	0.997070
O26	H28	0.963592
O26	H27	0.987183
O29	H31	0.962370
O29	H30	0.989347
O32	H33	0.998106
O32	H34	0.962745
O35	H36	0.971153
O35	H37	0.978071
O38	H39	0.981409
O38	H40	0.981355
O41	H44	0.962375
O41	H42	0.981970

Solvation input


CPCM Dielectric	-0.10765475Eh
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	-1144.33954287	Eh
Nuclear Repulsion	1451.24905756	Eh
Electronic Energy	-2595.58860043	Eh
One Electron Energy	-4471.20522845	Eh
Two Electron Energy	1875.61662802	Eh
Potential Energy	-2281.43110292	Eh
Kinetic Energy	1137.09156006	Eh
Virial Ratio	2.00637414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60977	0.13009	0.73986
y	-0.94175	-0.10908	-1.05083
z	-1.46355	-0.12327	-1.58682
μ [Debye]			5.19026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33954287	Eh
Dispersion correction	-0.02035806	Eh
Final Single Point Energy	-1144.21874284	Eh
CPCM Dielectric	-0.10765475	Eh
Nuclear Repulsion	1451.24905756	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF349_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496793
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 )

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