/15H2O/15-agua/gas CONF17

Title:	/15H2O/15-agua/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496821
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 )

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF17_orca
O	1.587544	2.091623	1.083449
H	-1.470940	3.351787	-0.092979
H	0.462838	3.932400	-0.971469
O	3.623489	-0.685662	-0.398632
H	4.424904	-0.822506	-0.908187
O	2.193815	1.185299	-1.484872
H	2.022675	1.655800	-0.645349
H	3.091686	0.008842	-0.897278
H	1.329591	0.779136	-1.697136
O	-2.396617	2.995551	-0.102233
H	-2.972309	3.761553	-0.067963
O	0.065877	3.973926	-0.096677
H	0.660102	3.438662	0.468985
O	-2.640137	0.869993	-1.966079
H	-2.649218	1.686593	-1.438851
H	-3.140213	0.224642	-1.438385
O	-1.983745	-3.031968	0.017044
H	-1.429706	-3.064288	-0.781240
H	-1.341084	-2.951454	0.741782
O	-2.639339	0.861079	1.760009
H	-2.655247	1.683817	1.242238
H	-3.134786	0.216356	1.224687
O	-3.639311	-1.000203	-0.084491
H	-4.520295	-1.377987	-0.056919
H	-3.007200	-1.771667	-0.046369
O	2.018988	-2.969875	-0.092471
H	2.609156	-2.200856	-0.201391
H	1.448766	-2.986462	-0.880814
O	-0.231128	-0.092540	-1.483030
H	-1.100766	0.297731	-1.771314
H	-0.249511	-0.060126	-0.497466
O	0.240667	-2.553002	1.743914
H	0.430967	-3.039781	2.547209
H	0.976140	-2.753467	1.091180
O	-0.186147	0.088229	1.235132
H	-0.014271	-0.806648	1.589092
H	-1.096116	0.362545	1.534932
O	-0.025294	-2.642671	-1.986220
H	-0.102778	-1.653773	-1.883585
H	-0.067939	-2.833669	-2.924545
O	3.898713	0.862495	1.923922
H	3.918420	0.265556	1.152385
H	2.430217	1.849773	1.517555
H	3.776131	0.293885	2.685922
H	0.964203	1.351979	1.263399

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	H43	0.978283
O1	H45	0.983875
H2	O10	0.991901
H3	O12	0.961542
O4	H8	1.006875
O4	H5	0.959499
O6	H9	0.978216
O6	H7	0.977476
O10	H11	0.958830
O12	H13	0.979584
O14	H15	0.972053
O14	H16	0.972119
O17	H19	0.971978
O17	H18	0.972245
O20	H22	0.973501
O20	H21	0.972233
O23	H24	0.958965
O23	H25	0.998085
O26	H27	0.975475
O26	H28	0.973095
O29	H31	0.986268
O29	H30	0.995836
O32	H33	0.958358
O32	H34	1.003578
O35	H37	0.996581
O35	H36	0.977565
O38	H39	0.997225
O38	H40	0.958516
O41	H44	0.958638
O41	H42	0.975702

Total SCF energy

	Value	Units
Total Energy	-1144.28587426	Eh
Nuclear Repulsion	1466.98168500	Eh
Electronic Energy	-2611.26755925	Eh
One Electron Energy	-4504.82176740	Eh
Two Electron Energy	1893.55420815	Eh
Potential Energy	-2281.54238919	Eh
Kinetic Energy	1137.25651493	Eh
Virial Ratio	2.00618098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15093	0.01936	-0.13157
y	-0.88744	0.19655	-0.69090
z	-0.23257	0.07047	-0.16210
μ [Debye]			1.83455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28587426	Eh
Dispersion correction	-0.02076626	Eh
Final Single Point Energy	-1144.15780601	Eh
Nuclear Repulsion	1466.981685	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF17_orca
O	1.589131	2.091880	1.081262
H	-1.472167	3.352457	-0.093895
H	0.463082	3.936795	-0.969133
O	3.624465	-0.686047	-0.399257
H	4.425879	-0.822254	-0.909041
O	2.194037	1.185282	-1.485072
H	2.023353	1.655956	-0.645565
H	3.091816	0.008011	-0.897099
H	1.329324	0.780086	-1.697067
O	-2.398467	2.996368	-0.102380
H	-2.973920	3.762515	-0.067596
O	0.065274	3.973892	-0.096214
H	0.661560	3.439613	0.469335
O	-2.639616	0.869632	-1.965820
H	-2.649241	1.686554	-1.439070
H	-3.139827	0.224238	-1.438060
O	-1.984137	-3.032454	0.016718
H	-1.429887	-3.063642	-0.781441
H	-1.341646	-2.951771	0.741522
O	-2.639427	0.860820	1.759887
H	-2.654019	1.683504	1.242517
H	-3.135380	0.217067	1.224010
O	-3.639592	-1.000311	-0.085179
H	-4.520376	-1.377985	-0.057713
H	-3.007190	-1.771598	-0.045976
O	2.020258	-2.969630	-0.091886
H	2.609995	-2.200516	-0.201866
H	1.450223	-2.987647	-0.880264
O	-0.231057	-0.093264	-1.483016
H	-1.100177	0.298459	-1.770679
H	-0.248813	-0.060716	-0.497209
O	0.241226	-2.552824	1.744502
H	0.430683	-3.040308	2.547609
H	0.975337	-2.755661	1.091056
O	-0.185424	0.088113	1.234819
H	-0.013902	-0.806734	1.588970
H	-1.095348	0.363018	1.534528
O	-0.022482	-2.643859	-1.986629
H	-0.111041	-1.655938	-1.883803
H	-0.067612	-2.835586	-2.924664
O	3.899013	0.862002	1.923426
H	3.917020	0.263451	1.153244
H	2.429780	1.849418	1.518783
H	3.776684	0.295356	2.686460
H	0.963390	1.354925	1.263752

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	H43	0.978214
O1	H45	0.983848
H2	O10	0.992423
H3	O12	0.960008
O4	H8	1.006617
O4	H5	0.959529
O6	H9	0.978189
O6	H7	0.977466
O10	H11	0.958821
O12	H13	0.980233
O14	H15	0.972070
O14	H16	0.972253
O17	H19	0.971929
O17	H18	0.972226
O20	H22	0.973423
O20	H21	0.971954
O23	H24	0.958735
O23	H25	0.998175
O26	H27	0.975408
O26	H28	0.973039
O29	H31	0.986504
O29	H30	0.995774
O32	H33	0.958392
O32	H34	1.003521
O35	H37	0.996674
O35	H36	0.977545
O38	H39	0.997198
O38	H40	0.958491
O41	H44	0.958266
O41	H42	0.975586

Total SCF energy

	Value	Units
Total Energy	-1144.28585077	Eh
Nuclear Repulsion	1466.84262159	Eh
Electronic Energy	-2611.12847236	Eh
One Electron Energy	-4504.54749478	Eh
Two Electron Energy	1893.41902242	Eh
Potential Energy	-2281.54356345	Eh
Kinetic Energy	1137.25771268	Eh
Virial Ratio	2.00617990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16549	0.02296	-0.14254
y	-0.88074	0.19572	-0.68502
z	-0.22364	0.07011	-0.15353
μ [Debye]			1.82079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28585077	Eh
Dispersion correction	-0.02076088	Eh
Final Single Point Energy	-1144.15781241	Eh
Nuclear Repulsion	1466.84262159	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF17_orca
O	1.589931	2.093480	1.080159
H	-1.473634	3.354343	-0.094222
H	0.463298	3.942637	-0.966377
O	3.625064	-0.686862	-0.399828
H	4.426943	-0.822371	-0.909109
O	2.193919	1.185444	-1.485025
H	2.022997	1.655597	-0.645199
H	3.092549	0.007459	-0.896851
H	1.329512	0.779587	-1.696863
O	-2.400160	2.997724	-0.102826
H	-2.976029	3.763523	-0.067041
O	0.064320	3.974868	-0.095106
H	0.661804	3.440591	0.470115
O	-2.639929	0.869478	-1.965374
H	-2.649777	1.686786	-1.439241
H	-3.140208	0.224211	-1.437318
O	-1.985607	-3.032778	0.017126
H	-1.431369	-3.065801	-0.780854
H	-1.342980	-2.952206	0.741717
O	-2.639412	0.861262	1.759718
H	-2.654141	1.683611	1.242300
H	-3.135704	0.217649	1.224129
O	-3.640239	-1.000000	-0.085669
H	-4.520986	-1.377354	-0.058950
H	-3.007854	-1.771357	-0.047088
O	2.020705	-2.970263	-0.092130
H	2.611094	-2.201703	-0.202606
H	1.450392	-2.987763	-0.880283
O	-0.232158	-0.094211	-1.482716
H	-1.101633	0.296477	-1.770282
H	-0.249374	-0.061072	-0.496694
O	0.240988	-2.553747	1.744417
H	0.430661	-3.041137	2.547566
H	0.977044	-2.753289	1.092279
O	-0.184926	0.087815	1.234740
H	-0.013118	-0.807128	1.588576
H	-1.095002	0.362297	1.534299
O	-0.025294	-2.645728	-1.986645
H	-0.101141	-1.656912	-1.884219
H	-0.068197	-2.837107	-2.924827
O	3.898351	0.861122	1.923647
H	3.916430	0.262289	1.153745
H	2.431121	1.850598	1.516334
H	3.777101	0.295083	2.686912
H	0.965422	1.355552	1.262345

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	H43	0.978182
O1	H45	0.983738
H2	O10	0.992825
H3	O12	0.958820
O4	H8	1.006323
O4	H5	0.959552
O6	H9	0.978159
O6	H7	0.977531
O10	H11	0.958829
O12	H13	0.980772
O14	H15	0.972062
O14	H16	0.972364
O17	H19	0.971851
O17	H18	0.972133
O20	H22	0.973344
O20	H21	0.971698
O23	H24	0.958554
O23	H25	0.998194
O26	H27	0.975422
O26	H28	0.973010
O29	H31	0.986729
O29	H30	0.995650
O32	H33	0.958422
O32	H34	1.003434
O35	H37	0.996652
O35	H36	0.977569
O38	H39	0.996996
O38	H40	0.958463
O41	H44	0.957954
O41	H42	0.975539

Total SCF energy

	Value	Units
Total Energy	-1144.28581305	Eh
Nuclear Repulsion	1466.62471231	Eh
Electronic Energy	-2610.91052537	Eh
One Electron Energy	-4504.11607012	Eh
Two Electron Energy	1893.20554475	Eh
Potential Energy	-2281.54581817	Eh
Kinetic Energy	1137.26000511	Eh
Virial Ratio	2.00617784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14640	0.02105	-0.12535
y	-0.87575	0.19370	-0.68205
z	-0.22197	0.07122	-0.15075
μ [Debye]			1.80384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28581305	Eh
Dispersion correction	-0.0207537	Eh
Final Single Point Energy	-1144.15781884	Eh
Nuclear Repulsion	1466.62471231	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF17_orca
O	1.589895	2.094286	1.080175
H	-1.473807	3.355409	-0.093768
H	0.462956	3.945762	-0.965712
O	3.625153	-0.687092	-0.399806
H	4.427389	-0.822531	-0.908483
O	2.194037	1.185317	-1.485067
H	2.022484	1.656138	-0.645671
H	3.093201	0.007359	-0.897195
H	1.329811	0.779418	-1.697376
O	-2.399800	2.998323	-0.103100
H	-2.976259	3.763680	-0.066871
O	0.063822	3.976386	-0.093424
H	0.660233	3.440105	0.470404
O	-2.639777	0.869327	-1.965030
H	-2.650216	1.686832	-1.439272
H	-3.140170	0.224152	-1.437051
O	-1.985836	-3.032895	0.016990
H	-1.431528	-3.065904	-0.780972
H	-1.343273	-2.952250	0.741626
O	-2.639107	0.861686	1.759360
H	-2.655419	1.684057	1.241753
H	-3.135263	0.217359	1.224478
O	-3.640332	-0.999937	-0.085877
H	-4.521358	-1.377031	-0.059771
H	-3.008294	-1.771524	-0.047501
O	2.021327	-2.970605	-0.091814
H	2.611449	-2.201809	-0.202169
H	1.451373	-2.988578	-0.880181
O	-0.231672	-0.094878	-1.482538
H	-1.100932	0.296583	-1.769990
H	-0.248794	-0.061817	-0.496633
O	0.241370	-2.553541	1.744529
H	0.430592	-3.041140	2.547629
H	0.976398	-2.754969	1.091944
O	-0.184655	0.087928	1.234836
H	-0.012891	-0.806949	1.588829
H	-1.094737	0.362174	1.534134
O	-0.024106	-2.646410	-1.986503
H	-0.105378	-1.658080	-1.884177
H	-0.068000	-2.838217	-2.924568
O	3.897558	0.860950	1.923849
H	3.917533	0.262759	1.153452
H	2.431982	1.851746	1.514945
H	3.776927	0.294195	2.686973
H	0.966885	1.354937	1.261324

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	H43	0.978244
O1	H45	0.983663
H2	O10	0.992502
H3	O12	0.959756
O4	H8	1.006296
O4	H5	0.959520
O6	H9	0.978118
O6	H7	0.977593
O10	H11	0.958848
O12	H13	0.980411
O14	H15	0.972031
O14	H16	0.972320
O17	H19	0.971848
O17	H18	0.972158
O20	H22	0.973359
O20	H21	0.971842
O23	H24	0.958691
O23	H25	0.998144
O26	H27	0.975433
O26	H28	0.972982
O29	H31	0.986608
O29	H30	0.995733
O32	H33	0.958398
O32	H34	1.003348
O35	H37	0.996514
O35	H36	0.977558
O38	H39	0.996931
O38	H40	0.958479
O41	H44	0.958186
O41	H42	0.975573

Total SCF energy

	Value	Units
Total Energy	-1144.28580383	Eh
Nuclear Repulsion	1466.54646349	Eh
Electronic Energy	-2610.83226732	Eh
One Electron Energy	-4503.96493455	Eh
Two Electron Energy	1893.13266723	Eh
Potential Energy	-2281.54421438	Eh
Kinetic Energy	1137.25841054	Eh
Virial Ratio	2.00617924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15221	0.02278	-0.12943
y	-0.87882	0.19431	-0.68451
z	-0.22726	0.07294	-0.15432
μ [Debye]			1.81365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28580383	Eh
Dispersion correction	-0.02075044	Eh
Final Single Point Energy	-1144.15782445	Eh
Nuclear Repulsion	1466.54646349	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF17_orca
O	1.590967	2.094196	1.078049
H	-1.474596	3.356200	-0.093478
H	0.461968	3.951938	-0.963506
O	3.626081	-0.687538	-0.400092
H	4.428087	-0.822575	-0.909195
O	2.194582	1.184513	-1.486063
H	2.023403	1.656371	-0.647195
H	3.093077	0.005972	-0.897572
H	1.330082	0.779072	-1.697952
O	-2.400528	2.999313	-0.103000
H	-2.976982	3.764643	-0.066533
O	0.062868	3.978178	-0.090662
H	0.660207	3.440767	0.470880
O	-2.639771	0.869172	-1.964821
H	-2.649626	1.686870	-1.439411
H	-3.139947	0.224282	-1.436309
O	-1.986583	-3.033423	0.016765
H	-1.432209	-3.066304	-0.781152
H	-1.344071	-2.952509	0.741389
O	-2.638931	0.861333	1.758998
H	-2.654161	1.684141	1.241907
H	-3.135427	0.217854	1.223488
O	-3.640854	-1.000108	-0.086866
H	-4.522030	-1.376993	-0.061038
H	-3.008982	-1.771687	-0.046799
O	2.022268	-2.971343	-0.091481
H	2.612135	-2.202384	-0.202143
H	1.452264	-2.989796	-0.879759
O	-0.231516	-0.096050	-1.482628
H	-1.100578	0.296018	-1.769865
H	-0.248363	-0.062705	-0.496797
O	0.241395	-2.554018	1.744413
H	0.430628	-3.041493	2.547571
H	0.976784	-2.754959	1.092232
O	-0.183813	0.087783	1.234621
H	-0.012680	-0.806961	1.589181
H	-1.093465	0.363080	1.534028
O	-0.023751	-2.647951	-1.986339
H	-0.106688	-1.659797	-1.884064
H	-0.067942	-2.839890	-2.924366
O	3.897984	0.861066	1.922951
H	3.916542	0.261576	1.153605
H	2.430997	1.851395	1.516748
H	3.776531	0.295826	2.687209
H	0.965405	1.357670	1.261681

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	H43	0.978294
O1	H45	0.983625
H2	O10	0.992375
H3	O12	0.960118
O4	H8	1.006248
O4	H5	0.959497
O6	H9	0.978080
O6	H7	0.977574
O10	H11	0.958832
O12	H13	0.980283
O14	H15	0.971999
O14	H16	0.972309
O17	H19	0.971827
O17	H18	0.972154
O20	H22	0.973316
O20	H21	0.971920
O23	H24	0.958739
O23	H25	0.998099
O26	H27	0.975442
O26	H28	0.972948
O29	H31	0.986539
O29	H30	0.995736
O32	H33	0.958386
O32	H34	1.003252
O35	H37	0.996444
O35	H36	0.977531
O38	H39	0.996889
O38	H40	0.958482
O41	H44	0.958299
O41	H42	0.975513

Total SCF energy

	Value	Units
Total Energy	-1144.28577636	Eh
Nuclear Repulsion	1466.35960090	Eh
Electronic Energy	-2610.64537725	Eh
One Electron Energy	-4503.59362903	Eh
Two Electron Energy	1892.94825178	Eh
Potential Energy	-2281.54321738	Eh
Kinetic Energy	1137.25744103	Eh
Virial Ratio	2.00618007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15851	0.02426	-0.13426
y	-0.86951	0.19305	-0.67645
z	-0.22049	0.07188	-0.14861
μ [Debye]			1.79319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28577636	Eh
Dispersion correction	-0.02074395	Eh
Final Single Point Energy	-1144.15782771	Eh
Nuclear Repulsion	1466.3596009	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF17_orca
O	1.590967	2.094196	1.078049
H	-1.474596	3.356200	-0.093478
H	0.461968	3.951938	-0.963506
O	3.626081	-0.687538	-0.400092
H	4.428087	-0.822575	-0.909195
O	2.194582	1.184513	-1.486063
H	2.023403	1.656371	-0.647195
H	3.093077	0.005972	-0.897572
H	1.330082	0.779072	-1.697952
O	-2.400528	2.999313	-0.103000
H	-2.976982	3.764643	-0.066533
O	0.062868	3.978178	-0.090662
H	0.660207	3.440767	0.470880
O	-2.639771	0.869172	-1.964821
H	-2.649626	1.686870	-1.439411
H	-3.139947	0.224282	-1.436309
O	-1.986583	-3.033423	0.016765
H	-1.432209	-3.066304	-0.781152
H	-1.344071	-2.952509	0.741389
O	-2.638931	0.861333	1.758998
H	-2.654161	1.684141	1.241907
H	-3.135427	0.217854	1.223488
O	-3.640854	-1.000108	-0.086866
H	-4.522030	-1.376993	-0.061038
H	-3.008982	-1.771687	-0.046799
O	2.022268	-2.971343	-0.091481
H	2.612135	-2.202384	-0.202143
H	1.452264	-2.989796	-0.879759
O	-0.231516	-0.096050	-1.482628
H	-1.100578	0.296018	-1.769865
H	-0.248363	-0.062705	-0.496797
O	0.241395	-2.554018	1.744413
H	0.430628	-3.041493	2.547571
H	0.976784	-2.754959	1.092232
O	-0.183813	0.087783	1.234621
H	-0.012680	-0.806961	1.589181
H	-1.093465	0.363080	1.534028
O	-0.023751	-2.647951	-1.986339
H	-0.106688	-1.659797	-1.884064
H	-0.067942	-2.839890	-2.924366
O	3.897984	0.861066	1.922951
H	3.916542	0.261576	1.153605
H	2.430997	1.851395	1.516748
H	3.776531	0.295826	2.687209
H	0.965405	1.357670	1.261681

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	H43	0.978294
O1	H45	0.983625
H2	O10	0.992375
H3	O12	0.960118
O4	H8	1.006248
O4	H5	0.959497
O6	H9	0.978080
O6	H7	0.977574
O10	H11	0.958832
O12	H13	0.980283
O14	H15	0.971999
O14	H16	0.972309
O17	H19	0.971827
O17	H18	0.972154
O20	H22	0.973316
O20	H21	0.971920
O23	H24	0.958739
O23	H25	0.998099
O26	H27	0.975442
O26	H28	0.972948
O29	H31	0.986539
O29	H30	0.995736
O32	H33	0.958386
O32	H34	1.003252
O35	H37	0.996444
O35	H36	0.977531
O38	H39	0.996889
O38	H40	0.958482
O41	H44	0.958299
O41	H42	0.975513

Total SCF energy

	Value	Units
Total Energy	-1144.28577376	Eh
Nuclear Repulsion	1466.35960090	Eh
Electronic Energy	-2610.64537466	Eh
One Electron Energy	-4503.59345372	Eh
Two Electron Energy	1892.94807907	Eh
Potential Energy	-2281.54304160	Eh
Kinetic Energy	1137.25726784	Eh
Virial Ratio	2.00618023

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15851	0.02432	-0.13420
y	-0.86951	0.19303	-0.67648
z	-0.22049	0.07183	-0.14867
μ [Debye]			1.79325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28577376	Eh
Dispersion correction	-0.02074395	Eh
Final Single Point Energy	-1144.15782511	Eh
Nuclear Repulsion	1466.3596009	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results