/15H2O/14H2O/water CONF128

Title:	/15H2O/14H2O/water CONF128_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496891
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 )

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF128_orca
O	2.057865	2.696573	1.312480
H	0.591042	2.380289	2.266326
H	0.450165	-1.893574	-3.068852
O	1.820875	-3.304405	0.096545
H	1.082567	-3.440115	0.729231
O	2.112592	-0.568027	0.705428
H	2.174376	-1.521139	0.509106
H	2.470667	-3.982485	0.305592
H	1.628974	-0.194855	-0.063462
O	-0.219029	2.131646	2.761716
H	-0.216564	1.159188	2.737301
O	0.665232	-1.051960	-3.540799
H	-0.132245	-0.842460	-4.036435
O	-0.192626	-0.703857	2.181514
H	0.688711	-0.626123	1.745877
H	-0.816900	-0.486523	1.453016
O	0.566427	0.438870	-1.309861
H	0.730542	1.397130	-1.433884
H	0.634684	-0.012401	-2.183997
O	-1.745503	-0.024570	-0.004923
H	-2.057198	0.846924	0.308930
H	-0.943337	0.168747	-0.543831
O	-0.382927	-3.375113	1.704782
H	-0.464236	-3.915064	2.497141
H	-0.338291	-2.440524	2.013042
O	-2.181421	2.528967	1.009530
H	-1.466058	2.435158	1.694129
H	-2.985610	2.735585	1.496680
O	-1.414569	4.249294	-0.933669
H	-1.913906	3.967356	-1.706607
H	-1.744302	3.676615	-0.205129
O	-2.108117	-2.814908	-0.496879
H	-1.638231	-3.126132	0.295310
H	-2.127668	-1.850475	-0.386511
O	0.084676	-3.290452	-2.160705
H	0.773719	-3.354204	-1.476582
H	-0.730350	-3.103004	-1.650950
O	0.985125	3.115488	-1.214426
H	1.495846	3.583533	-1.882752
H	1.713678	2.896399	0.419253
H	0.113263	3.581538	-1.152400
H	2.391673	1.795813	1.239982

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	0.963355
O1	H40	0.977880
H2	O10	0.981555
H3	O12	0.988586
O4	H8	0.962145
O4	H5	0.981737
O6	H7	0.975081
O6	H9	0.982006
O10	H11	0.972768
O12	H13	0.962037
O14	H16	0.983698
O14	H15	0.986193
O17	H19	0.986113
O17	H18	0.980091
O20	H21	0.977323
O20	H22	0.985527
O23	H25	0.985126
O23	H24	0.962284
O26	H28	0.962666
O26	H27	0.994595
O29	H31	0.983593
O29	H30	0.962424
O32	H33	0.972223
O32	H34	0.970924
O35	H36	0.973072
O35	H37	0.979415
O38	H41	0.990552
O38	H39	0.962581

Solvation input


CPCM Dielectric	-0.09587807Eh
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	-1068.05387434	Eh
Nuclear Repulsion	1285.88862320	Eh
Electronic Energy	-2353.94249754	Eh
One Electron Energy	-4036.90640707	Eh
Two Electron Energy	1682.96390953	Eh
Potential Energy	-2129.32704413	Eh
Kinetic Energy	1061.27316979	Eh
Virial Ratio	2.00638922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60944	-0.02680	-0.63625
y	-0.18303	0.32192	0.13889
z	-0.25133	-0.02035	-0.27167
μ [Debye]			1.79355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05387434	Eh
Dispersion correction	-0.01877321	Eh
Final Single Point Energy	-1067.93554178	Eh
CPCM Dielectric	-0.09587807	Eh
Nuclear Repulsion	1285.8886232	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF128_orca
O	2.054963	2.699318	1.311613
H	0.589737	2.381670	2.264787
H	0.449780	-1.894193	-3.067985
O	1.820348	-3.307024	0.095898
H	1.082970	-3.441269	0.729865
O	2.117229	-0.569955	0.706048
H	2.175138	-1.522895	0.508530
H	2.467783	-3.988039	0.302796
H	1.633121	-0.194584	-0.061128
O	-0.220123	2.132583	2.761458
H	-0.215606	1.160093	2.737856
O	0.666540	-1.053039	-3.540138
H	-0.131424	-0.840476	-4.033921
O	-0.190411	-0.704393	2.183384
H	0.690492	-0.626570	1.747572
H	-0.814175	-0.485784	1.455031
O	0.570066	0.439547	-1.309779
H	0.730621	1.398084	-1.435564
H	0.637882	-0.012340	-2.183771
O	-1.743063	-0.025878	-0.005794
H	-2.057356	0.845633	0.305501
H	-0.940494	0.168286	-0.543643
O	-0.384106	-3.376816	1.704774
H	-0.463815	-3.918468	2.496127
H	-0.339622	-2.443195	2.014832
O	-2.183255	2.527137	1.008969
H	-1.466401	2.436870	1.692182
H	-2.987224	2.733040	1.496761
O	-1.415674	4.250703	-0.931533
H	-1.914501	3.975122	-1.707205
H	-1.749551	3.674194	-0.207809
O	-2.111289	-2.813777	-0.497083
H	-1.642113	-3.126685	0.294855
H	-2.127236	-1.849253	-0.385727
O	0.082824	-3.291036	-2.160231
H	0.771032	-3.356869	-1.475091
H	-0.731812	-3.102897	-1.649873
O	0.984320	3.117859	-1.214354
H	1.494948	3.588080	-1.880469
H	1.715264	2.896673	0.415800
H	0.110799	3.581372	-1.153841
H	2.397100	1.801982	1.240547

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	0.962975
O1	H40	0.978174
H2	O10	0.982140
H3	O12	0.988662
O4	H8	0.962164
O4	H5	0.981663
O6	H7	0.974916
O6	H9	0.981745
O10	H11	0.972787
O12	H13	0.962160
O14	H16	0.983549
O14	H15	0.985890
O17	H19	0.986237
O17	H18	0.979996
O20	H22	0.985443
O20	H21	0.977352
O23	H25	0.984765
O23	H24	0.962279
O26	H28	0.962654
O26	H27	0.994388
O29	H31	0.983673
O29	H30	0.962518
O32	H33	0.972216
O32	H34	0.971062
O35	H36	0.973335
O35	H37	0.979537
O38	H41	0.990730
O38	H39	0.962059

Solvation input


CPCM Dielectric	-0.09601356Eh
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	-1068.05371066	Eh
Nuclear Repulsion	1285.54113186	Eh
Electronic Energy	-2353.59484252	Eh
One Electron Energy	-4036.22180150	Eh
Two Electron Energy	1682.62695899	Eh
Potential Energy	-2129.32417982	Eh
Kinetic Energy	1061.27046917	Eh
Virial Ratio	2.00639162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60879	-0.02791	-0.63670
y	-0.17719	0.32261	0.14542
z	-0.25757	-0.01965	-0.27723
μ [Debye]			1.80341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05371066	Eh
Dispersion correction	-0.01876009	Eh
Final Single Point Energy	-1067.93549212	Eh
CPCM Dielectric	-0.09601356	Eh
Nuclear Repulsion	1285.54113186	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF128_orca
O	2.054855	2.705782	1.309212
H	0.590527	2.383886	2.261298
H	0.450425	-1.895222	-3.066205
O	1.818578	-3.311552	0.094844
H	1.080509	-3.446609	0.727665
O	2.123412	-0.573593	0.707349
H	2.179397	-1.526322	0.509142
H	2.463697	-3.995395	0.299871
H	1.640263	-0.197190	-0.059418
O	-0.219789	2.135940	2.758883
H	-0.214368	1.163398	2.737256
O	0.668254	-1.054166	-3.538201
H	-0.129931	-0.839375	-4.030792
O	-0.187681	-0.704261	2.186526
H	0.693447	-0.628982	1.751729
H	-0.809587	-0.488044	1.456223
O	0.575262	0.440734	-1.309311
H	0.734777	1.399051	-1.436563
H	0.642307	-0.011616	-2.183202
O	-1.739544	-0.027988	-0.008184
H	-2.054837	0.842733	0.304202
H	-0.936500	0.167656	-0.544565
O	-0.386126	-3.379885	1.705352
H	-0.464147	-3.923150	2.495744
H	-0.338846	-2.447474	2.017186
O	-2.185445	2.526128	1.006314
H	-1.470591	2.434206	1.691089
H	-2.991075	2.729620	1.492379
O	-1.418503	4.254116	-0.931852
H	-1.918775	3.976916	-1.705986
H	-1.750393	3.677915	-0.206773
O	-2.115590	-2.811685	-0.497470
H	-1.647616	-3.125976	0.294507
H	-2.128951	-1.847021	-0.384801
O	0.079801	-3.292301	-2.159518
H	0.767076	-3.358264	-1.473070
H	-0.734734	-3.103608	-1.648995
O	0.982014	3.122028	-1.214484
H	1.492513	3.594326	-1.878764
H	1.711730	2.901491	0.413922
H	0.109428	3.587216	-1.150464
H	2.398668	1.809508	1.238141

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	0.962583
O1	H40	0.978561
H2	O10	0.982690
H3	O12	0.988739
O4	H8	0.962214
O4	H5	0.981554
O6	H7	0.974737
O6	H9	0.981348
O10	H11	0.972798
O12	H13	0.962227
O14	H16	0.983290
O14	H15	0.985445
O17	H19	0.986307
O17	H18	0.979801
O20	H22	0.985323
O20	H21	0.977318
O23	H25	0.984310
O23	H24	0.962260
O26	H28	0.962657
O26	H27	0.994174
O29	H31	0.983818
O29	H30	0.962494
O32	H33	0.972114
O32	H34	0.971313
O35	H36	0.973606
O35	H37	0.979646
O38	H41	0.990911
O38	H39	0.961739

Solvation input


CPCM Dielectric	-0.09613481Eh
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	-1068.05359864	Eh
Nuclear Repulsion	1284.94047627	Eh
Electronic Energy	-2352.99407491	Eh
One Electron Energy	-4035.01887829	Eh
Two Electron Energy	1682.02480338	Eh
Potential Energy	-2129.32211288	Eh
Kinetic Energy	1061.26851424	Eh
Virial Ratio	2.00639337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61144	-0.02946	-0.64090
y	-0.18722	0.32192	0.13471
z	-0.24818	-0.01895	-0.26713
μ [Debye]			1.79778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05359864	Eh
Dispersion correction	-0.01874094	Eh
Final Single Point Energy	-1067.93555816	Eh
CPCM Dielectric	-0.09613481	Eh
Nuclear Repulsion	1284.94047627	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF128_orca
O	2.053200	2.716249	1.307416
H	0.590864	2.389072	2.258418
H	0.451881	-1.895779	-3.062652
O	1.813624	-3.320410	0.090652
H	1.078250	-3.452951	0.726942
O	2.132404	-0.580745	0.708509
H	2.186596	-1.533301	0.509624
H	2.459588	-4.003162	0.296606
H	1.650362	-0.203053	-0.057824
O	-0.219877	2.139676	2.754638
H	-0.212722	1.167273	2.732402
O	0.670165	-1.054665	-3.534276
H	-0.127180	-0.840262	-4.028156
O	-0.181951	-0.706650	2.190188
H	0.698506	-0.630804	1.755297
H	-0.804009	-0.488309	1.461087
O	0.582642	0.442517	-1.307437
H	0.742046	1.400621	-1.434541
H	0.649089	-0.009338	-2.181553
O	-1.733426	-0.032177	-0.009814
H	-2.050133	0.838299	0.301316
H	-0.930571	0.163762	-0.546281
O	-0.387346	-3.386447	1.706619
H	-0.466233	-3.928910	2.497412
H	-0.341374	-2.454164	2.017450
O	-2.189779	2.522170	1.002098
H	-1.472363	2.433735	1.684530
H	-2.993981	2.726132	1.490267
O	-1.422393	4.258789	-0.929455
H	-1.923004	3.984778	-1.704535
H	-1.754796	3.680536	-0.206296
O	-2.121169	-2.809174	-0.496804
H	-1.652877	-3.123526	0.294629
H	-2.133627	-1.844223	-0.383953
O	0.074169	-3.293633	-2.159036
H	0.761399	-3.360693	-1.472548
H	-0.739831	-3.103953	-1.648100
O	0.979375	3.129663	-1.212245
H	1.489130	3.602127	-1.877399
H	1.708612	2.913058	0.412701
H	0.104689	3.591323	-1.151301
H	2.396241	1.819726	1.235575

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	0.962596
O1	H40	0.978769
H2	O10	0.982717
H3	O12	0.988711
O4	H8	0.962204
O4	H5	0.981431
O6	H7	0.974605
O6	H9	0.980960
O10	H11	0.972684
O12	H13	0.962105
O14	H16	0.982963
O14	H15	0.984930
O17	H19	0.986239
O17	H18	0.979555
O20	H22	0.985274
O20	H21	0.977156
O23	H25	0.983809
O23	H24	0.962207
O26	H28	0.962627
O26	H27	0.994093
O29	H31	0.983782
O29	H30	0.962519
O32	H33	0.971844
O32	H34	0.971607
O35	H36	0.973678
O35	H37	0.979607
O38	H41	0.990919
O38	H39	0.962030

Solvation input


CPCM Dielectric	-0.09627558Eh
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	-1068.05340609	Eh
Nuclear Repulsion	1284.19046841	Eh
Electronic Energy	-2352.24387451	Eh
One Electron Energy	-4033.51860865	Eh
Two Electron Energy	1681.27473414	Eh
Potential Energy	-2129.32123377	Eh
Kinetic Energy	1061.26782768	Eh
Virial Ratio	2.00639384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61155	-0.03176	-0.64331
y	-0.17672	0.32350	0.14679
z	-0.25220	-0.01828	-0.27048
μ [Debye]			1.81263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05340609	Eh
Dispersion correction	-0.0187167	Eh
Final Single Point Energy	-1067.93558596	Eh
CPCM Dielectric	-0.09627558	Eh
Nuclear Repulsion	1284.19046841	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF128_orca
O	2.046935	2.729285	1.305222
H	0.587157	2.396608	2.252579
H	0.449837	-1.895862	-3.058768
O	1.808794	-3.328124	0.088349
H	1.072094	-3.461491	0.722890
O	2.142266	-0.588522	0.710653
H	2.192688	-1.540759	0.509846
H	2.452593	-4.013676	0.291925
H	1.660931	-0.207142	-0.054090
O	-0.220612	2.142890	2.750440
H	-0.209060	1.170704	2.728862
O	0.672738	-1.056253	-3.530604
H	-0.123512	-0.838621	-4.024636
O	-0.176119	-0.707947	2.192547
H	0.705038	-0.636584	1.758787
H	-0.797114	-0.493248	1.461912
O	0.592148	0.443158	-1.304443
H	0.744380	1.402090	-1.432842
H	0.657084	-0.008987	-2.178405
O	-1.726268	-0.035860	-0.011673
H	-2.045705	0.833763	0.298537
H	-0.922006	0.161353	-0.545627
O	-0.390583	-3.391163	1.707932
H	-0.468398	-3.934582	2.498236
H	-0.337684	-2.460082	2.020322
O	-2.192633	2.518243	0.997473
H	-1.475123	2.433129	1.679990
H	-2.997269	2.720932	1.485509
O	-1.426996	4.263964	-0.926526
H	-1.925361	3.992059	-1.703805
H	-1.760305	3.683192	-0.206135
O	-2.126817	-2.806092	-0.495682
H	-1.659492	-3.122740	0.295111
H	-2.135544	-1.840907	-0.382847
O	0.068563	-3.294600	-2.157944
H	0.755720	-3.363786	-1.471747
H	-0.745746	-3.104477	-1.647942
O	0.975265	3.136177	-1.212492
H	1.485519	3.610965	-1.876419
H	1.708028	2.922889	0.407712
H	0.101344	3.598626	-1.149178
H	2.397764	1.834920	1.237088

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	0.963126
O1	H40	0.978706
H2	O10	0.982206
H3	O12	0.988563
O4	H8	0.962238
O4	H5	0.981405
O6	H7	0.974485
O6	H9	0.980799
O10	H11	0.972494
O12	H13	0.962001
O14	H16	0.982628
O14	H15	0.984722
O17	H19	0.986135
O17	H18	0.979393
O20	H22	0.985311
O20	H21	0.976993
O23	H25	0.983513
O23	H24	0.962258
O26	H28	0.962653
O26	H27	0.993929
O29	H31	0.983542
O29	H30	0.962529
O32	H33	0.971603
O32	H34	0.971797
O35	H36	0.973570
O35	H37	0.979463
O38	H41	0.990760
O38	H39	0.962591

Solvation input


CPCM Dielectric	-0.09641724Eh
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	-1068.05323082	Eh
Nuclear Repulsion	1283.59037455	Eh
Electronic Energy	-2351.64360537	Eh
One Electron Energy	-4032.33304563	Eh
Two Electron Energy	1680.68944026	Eh
Potential Energy	-2129.32287984	Eh
Kinetic Energy	1061.26964901	Eh
Virial Ratio	2.00639195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60388	-0.03280	-0.63668
y	-0.17648	0.32606	0.14957
z	-0.25773	-0.01789	-0.27563
μ [Debye]			1.80396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05323082	Eh
Dispersion correction	-0.01869569	Eh
Final Single Point Energy	-1067.93559144	Eh
CPCM Dielectric	-0.09641724	Eh
Nuclear Repulsion	1283.59037455	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF128_orca
O	2.046935	2.729285	1.305222
H	0.587157	2.396608	2.252579
H	0.449837	-1.895862	-3.058768
O	1.808794	-3.328124	0.088349
H	1.072094	-3.461491	0.722890
O	2.142266	-0.588522	0.710653
H	2.192688	-1.540759	0.509846
H	2.452593	-4.013676	0.291925
H	1.660931	-0.207142	-0.054090
O	-0.220612	2.142890	2.750440
H	-0.209060	1.170704	2.728862
O	0.672738	-1.056253	-3.530604
H	-0.123512	-0.838621	-4.024636
O	-0.176119	-0.707947	2.192547
H	0.705038	-0.636584	1.758787
H	-0.797114	-0.493248	1.461912
O	0.592148	0.443158	-1.304443
H	0.744380	1.402090	-1.432842
H	0.657084	-0.008987	-2.178405
O	-1.726268	-0.035860	-0.011673
H	-2.045705	0.833763	0.298537
H	-0.922006	0.161353	-0.545627
O	-0.390583	-3.391163	1.707932
H	-0.468398	-3.934582	2.498236
H	-0.337684	-2.460082	2.020322
O	-2.192633	2.518243	0.997473
H	-1.475123	2.433129	1.679990
H	-2.997269	2.720932	1.485509
O	-1.426996	4.263964	-0.926526
H	-1.925361	3.992059	-1.703805
H	-1.760305	3.683192	-0.206135
O	-2.126817	-2.806092	-0.495682
H	-1.659492	-3.122740	0.295111
H	-2.135544	-1.840907	-0.382847
O	0.068563	-3.294600	-2.157944
H	0.755720	-3.363786	-1.471747
H	-0.745746	-3.104477	-1.647942
O	0.975265	3.136177	-1.212492
H	1.485519	3.610965	-1.876419
H	1.708028	2.922889	0.407712
H	0.101344	3.598626	-1.149178
H	2.397764	1.834920	1.237088

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	0.963126
O1	H40	0.978706
H2	O10	0.982206
H3	O12	0.988563
O4	H8	0.962238
O4	H5	0.981405
O6	H7	0.974485
O6	H9	0.980799
O10	H11	0.972494
O12	H13	0.962001
O14	H16	0.982628
O14	H15	0.984722
O17	H19	0.986135
O17	H18	0.979393
O20	H22	0.985311
O20	H21	0.976993
O23	H25	0.983513
O23	H24	0.962258
O26	H28	0.962653
O26	H27	0.993929
O29	H31	0.983542
O29	H30	0.962529
O32	H33	0.971603
O32	H34	0.971797
O35	H36	0.973570
O35	H37	0.979463
O38	H41	0.990760
O38	H39	0.962591

Solvation input


CPCM Dielectric	-0.09641720Eh
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	-1068.05323493	Eh
Nuclear Repulsion	1283.59037455	Eh
Electronic Energy	-2351.64360947	Eh
One Electron Energy	-4032.33289793	Eh
Two Electron Energy	1680.68928846	Eh
Potential Energy	-2129.32282711	Eh
Kinetic Energy	1061.26959218	Eh
Virial Ratio	2.00639201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60388	-0.03290	-0.63678
y	-0.17648	0.32617	0.14969
z	-0.25773	-0.01775	-0.27548
μ [Debye]			1.80412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05323493	Eh
Dispersion correction	-0.01869569	Eh
Final Single Point Energy	-1067.93559554	Eh
CPCM Dielectric	-0.0964172	Eh
Nuclear Repulsion	1283.59037455	Eh

Report data

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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