/9H2O/9Agua-BF3/water CONF246

Title:	/9H2O/9Agua-BF3/water CONF246_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497976
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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 )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF246_orca
B	0.082783	-1.645534	0.173704
F	1.028142	-2.655515	0.267926
F	-1.163012	-2.100159	0.632953
F	0.474968	-0.551186	0.939441
O	-0.074967	-1.273244	-1.263963
H	-0.609554	-0.361703	-1.469849
H	0.802452	-1.223768	-1.804543
H	-2.382669	-0.657416	1.392204
H	3.566962	-0.991102	0.010861
H	-0.347329	2.432513	0.700751
O	2.071684	-1.072473	-2.582645
H	2.712355	-0.750735	-1.893946
O	-1.212464	0.829323	-1.799805
H	-2.161125	0.812121	-1.515234
H	1.940848	-0.323715	-3.175084
H	-0.771332	1.515608	-1.244815
O	3.678648	-0.280633	-0.629229
H	3.279419	0.507251	-0.193908
O	-2.888680	0.140605	1.596113
H	-3.510865	-0.124146	2.282504
O	0.088109	2.561980	-0.179825
H	-0.016796	3.496641	-0.387161
O	-1.005247	2.091555	2.219377
H	-1.677500	1.400948	2.056123
H	-0.285706	1.627794	2.660113
O	-3.761194	0.726995	-0.956779
H	-3.575314	0.526779	-0.018112
H	-4.103825	-0.097260	-1.316724
O	2.643855	1.881487	0.650993
H	1.774103	2.144723	0.288189
H	2.432512	1.510829	1.513940

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493443
B1	F4	1.392034
B1	F2	1.386594
B1	F3	1.403424
O5	H7	1.031765
O5	H6	1.076605
H8	O19	0.966677
H9	O17	0.962785
H10	O21	0.990849
O11	H15	0.963712
O11	H12	0.994123
O13	H16	0.986711
O13	H14	0.990573
O17	H18	0.984708
O19	H20	0.963504
O21	H22	0.963112
O23	H25	0.962840
O23	H24	0.977504
O26	H27	0.977616
O26	H28	0.962472
O29	H31	0.962669
O29	H30	0.978462

Solvation input


CPCM Dielectric	-0.08792017Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60377828	Eh
Nuclear Repulsion	1081.84386627	Eh
Electronic Energy	-2092.44764455	Eh
One Electron Energy	-3556.67029818	Eh
Two Electron Energy	1464.22265363	Eh
Potential Energy	-2014.94305626	Eh
Kinetic Energy	1004.33927798	Eh
Virial Ratio	2.00623743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96267	0.69387	-2.26880
y	18.00132	-16.13866	1.86266
z	-3.13555	4.58525	1.44970
μ [Debye]			8.32167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60377828	Eh
Dispersion correction	-0.01287198	Eh
Final Single Point Energy	-1010.51323431	Eh
CPCM Dielectric	-0.08792017	Eh
Nuclear Repulsion	1081.84386627	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF246_orca
B	0.082926	-1.646175	0.173411
F	1.028545	-2.656623	0.266192
F	-1.163101	-2.101488	0.632721
F	0.476110	-0.552695	0.940541
O	-0.075040	-1.272522	-1.264030
H	-0.610830	-0.361741	-1.470707
H	0.803123	-1.221200	-1.802898
H	-2.383426	-0.657101	1.391528
H	3.566870	-0.993306	0.012636
H	-0.347720	2.434319	0.701427
O	2.072468	-1.071431	-2.581748
H	2.713830	-0.750788	-1.892849
O	-1.213043	0.830249	-1.800169
H	-2.161668	0.812080	-1.515519
H	1.942612	-0.322071	-3.173988
H	-0.772592	1.516560	-1.244727
O	3.680597	-0.282710	-0.626917
H	3.280502	0.506024	-0.192449
O	-2.888597	0.141120	1.596845
H	-3.510427	-0.123153	2.283587
O	0.086191	2.563027	-0.180223
H	-0.017083	3.497968	-0.387252
O	-1.004790	2.090439	2.219542
H	-1.678872	1.401519	2.056101
H	-0.283005	1.623469	2.653399
O	-3.760878	0.727390	-0.955724
H	-3.574866	0.526629	-0.017287
H	-4.104370	-0.096526	-1.315466
O	2.641322	1.879478	0.646595
H	1.769668	2.140902	0.286805
H	2.434810	1.516906	1.514237

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493588
B1	F4	1.392401
B1	F2	1.387014
B1	F3	1.403873
O5	H7	1.031592
O5	H6	1.076712
H8	O19	0.966700
H9	O17	0.962761
H10	O21	0.991035
O11	H15	0.963925
O11	H12	0.994354
O13	H16	0.986679
O13	H14	0.990578
O17	H18	0.985363
O19	H20	0.963394
O21	H22	0.963141
O23	H25	0.962947
O23	H24	0.977604
O26	H27	0.977532
O26	H28	0.962413
O29	H31	0.962761
O29	H30	0.978556

Solvation input


CPCM Dielectric	-0.08798126Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60373539	Eh
Nuclear Repulsion	1081.79767571	Eh
Electronic Energy	-2092.40141110	Eh
One Electron Energy	-3556.57820352	Eh
Two Electron Energy	1464.17679242	Eh
Potential Energy	-2014.93750172	Eh
Kinetic Energy	1004.33376633	Eh
Virial Ratio	2.00624291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96451	0.69527	-2.26925
y	18.01528	-16.14326	1.87202
z	-3.13220	4.58404	1.45184
μ [Debye]			8.33841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60373539	Eh
Dispersion correction	-0.01287285	Eh
Final Single Point Energy	-1010.51319714	Eh
CPCM Dielectric	-0.08798126	Eh
Nuclear Repulsion	1081.79767571	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF246_orca
B	0.083039	-1.646531	0.173087
F	1.028435	-2.657433	0.265214
F	-1.163128	-2.101454	0.632812
F	0.477115	-0.553393	0.940415
O	-0.075524	-1.272117	-1.264099
H	-0.611047	-0.361021	-1.470175
H	0.802600	-1.220456	-1.802897
H	-2.383250	-0.657055	1.392510
H	3.568705	-0.993862	0.013461
H	-0.348886	2.433125	0.699558
O	2.072979	-1.070747	-2.580657
H	2.714239	-0.750080	-1.891662
O	-1.213590	0.830726	-1.800432
H	-2.161925	0.813109	-1.514676
H	1.943391	-0.321408	-3.173044
H	-0.772321	1.517282	-1.245892
O	3.681146	-0.282705	-0.625720
H	3.280171	0.505576	-0.190731
O	-2.888947	0.140990	1.597147
H	-3.510587	-0.122703	2.284248
O	0.086922	2.563510	-0.180976
H	-0.017810	3.498423	-0.387458
O	-1.004904	2.089300	2.217266
H	-1.677479	1.398710	2.054688
H	-0.283797	1.625262	2.655336
O	-3.761058	0.727598	-0.955047
H	-3.575098	0.527608	-0.016433
H	-4.103961	-0.096833	-1.314136
O	2.641253	1.879640	0.646130
H	1.770688	2.143016	0.284734
H	2.431897	1.512475	1.511019

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493597
B1	F4	1.392494
B1	F2	1.387150
B1	F3	1.404006
O5	H7	1.031540
O5	H6	1.076730
H8	O19	0.966686
H9	O17	0.962777
H10	O21	0.991095
O11	H15	0.963963
O11	H12	0.994362
O13	H16	0.986708
O13	H14	0.990609
O17	H18	0.985588
O19	H20	0.963368
O21	H22	0.963154
O23	H25	0.962929
O23	H24	0.977601
O26	H27	0.977534
O26	H28	0.962400
O29	H31	0.962639
O29	H30	0.978702

Solvation input


CPCM Dielectric	-0.08799241Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60381378	Eh
Nuclear Repulsion	1081.80911317	Eh
Electronic Energy	-2092.41292694	Eh
One Electron Energy	-3556.59978555	Eh
Two Electron Energy	1464.18685860	Eh
Potential Energy	-2014.93732440	Eh
Kinetic Energy	1004.33351063	Eh
Virial Ratio	2.00624325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96738	0.69465	-2.27273
y	18.01831	-16.14696	1.87135
z	-3.12752	4.58303	1.45551
μ [Debye]			8.34769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60381378	Eh
Dispersion correction	-0.01287386	Eh
Final Single Point Energy	-1010.51326808	Eh
CPCM Dielectric	-0.08799241	Eh
Nuclear Repulsion	1081.80911317	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF246_orca
B	0.082950	-1.646595	0.172666
F	1.028328	-2.657413	0.264730
F	-1.163221	-2.101501	0.632110
F	0.476793	-0.553638	0.940168
O	-0.075564	-1.271747	-1.264308
H	-0.610730	-0.360345	-1.469778
H	0.802540	-1.220060	-1.803092
H	-2.382948	-0.657021	1.393226
H	3.568275	-0.994136	0.015337
H	-0.349022	2.433773	0.699820
O	2.073787	-1.069734	-2.579653
H	2.715195	-0.750182	-1.890414
O	-1.214055	0.830794	-1.800672
H	-2.162535	0.812865	-1.515313
H	1.944599	-0.319814	-3.171233
H	-0.773290	1.517335	-1.245708
O	3.681900	-0.283621	-0.624346
H	3.280899	0.505262	-0.190733
O	-2.888719	0.140955	1.597794
H	-3.510616	-0.122811	2.284689
O	0.086180	2.563424	-0.181118
H	-0.017590	3.498389	-0.387864
O	-1.004303	2.088465	2.217254
H	-1.678472	1.399544	2.053778
H	-0.284144	1.622123	2.654315
O	-3.761117	0.728159	-0.954152
H	-3.574977	0.527656	-0.015633
H	-4.104519	-0.095980	-1.313537
O	2.640908	1.879074	0.643385
H	1.769768	2.141183	0.282317
H	2.432973	1.514143	1.509577

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493497
B1	F4	1.392382
B1	F2	1.387072
B1	F3	1.403913
O5	H7	1.031517
O5	H6	1.076696
H8	O19	0.966653
H9	O17	0.962775
H10	O21	0.991091
O11	H15	0.963865
O11	H12	0.994268
O13	H16	0.986710
O13	H14	0.990639
O17	H18	0.985474
O19	H20	0.963407
O21	H22	0.963157
O23	H25	0.962874
O23	H24	0.977671
O26	H27	0.977582
O26	H28	0.962438
O29	H31	0.962653
O29	H30	0.978752

Solvation input


CPCM Dielectric	-0.08796967Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60383051	Eh
Nuclear Repulsion	1081.87587417	Eh
Electronic Energy	-2092.47970469	Eh
One Electron Energy	-3556.73382681	Eh
Two Electron Energy	1464.25412212	Eh
Potential Energy	-2014.93900027	Eh
Kinetic Energy	1004.33516976	Eh
Virial Ratio	2.00624160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96699	0.69219	-2.27480
y	18.02001	-16.14684	1.87317
z	-3.12339	4.58033	1.45694
μ [Debye]			8.35558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60383051	Eh
Dispersion correction	-0.01287546	Eh
Final Single Point Energy	-1010.51326715	Eh
CPCM Dielectric	-0.08796967	Eh
Nuclear Repulsion	1081.87587417	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF246_orca
B	0.082515	-1.646624	0.172078
F	1.027825	-2.657521	0.263265
F	-1.163587	-2.101874	0.631137
F	0.476553	-0.554418	0.940430
O	-0.075501	-1.271079	-1.264723
H	-0.611838	-0.360542	-1.470979
H	0.803222	-1.218365	-1.802254
H	-2.384365	-0.657665	1.393079
H	3.569438	-0.996062	0.017069
H	-0.349969	2.433148	0.699234
O	2.075259	-1.068048	-2.577849
H	2.716555	-0.749501	-1.888088
O	-1.215050	0.831060	-1.800759
H	-2.163116	0.813961	-1.513873
H	1.947114	-0.317762	-3.169112
H	-0.773050	1.517710	-1.246895
O	3.683669	-0.285006	-0.621907
H	3.280640	0.503195	-0.188945
O	-2.888951	0.140802	1.598579
H	-3.510114	-0.122312	2.286413
O	0.085251	2.563654	-0.181671
H	-0.018452	3.498770	-0.387731
O	-1.005054	2.087085	2.216333
H	-1.677911	1.396644	2.053639
H	-0.282488	1.621692	2.650478
O	-3.761549	0.728930	-0.953028
H	-3.575283	0.529230	-0.014310
H	-4.104687	-0.095627	-1.311740
O	2.639940	1.877479	0.638894
H	1.768395	2.140663	0.279454
H	2.433866	1.516923	1.507419

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493452
B1	F4	1.392316
B1	F2	1.387025
B1	F3	1.403837
O5	H7	1.031442
O5	H6	1.076697
H8	O19	0.966637
H9	O17	0.962777
H10	O21	0.991182
O11	H15	0.963816
O11	H12	0.994235
O13	H16	0.986721
O13	H14	0.990669
O17	H18	0.985469
O19	H20	0.963425
O21	H22	0.963150
O23	H25	0.962899
O23	H24	0.977709
O26	H27	0.977633
O26	H28	0.962451
O29	H31	0.962706
O29	H30	0.978802

Solvation input


CPCM Dielectric	-0.08802602Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60383925	Eh
Nuclear Repulsion	1081.94923836	Eh
Electronic Energy	-2092.55307760	Eh
One Electron Energy	-3556.88016870	Eh
Two Electron Energy	1464.32709110	Eh
Potential Energy	-2014.94005237	Eh
Kinetic Energy	1004.33621312	Eh
Virial Ratio	2.00624057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96095	0.68840	-2.27255
y	18.02537	-16.14666	1.87871
z	-3.11511	4.57714	1.46203
μ [Debye]			8.36540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60383925	Eh
Dispersion correction	-0.0128777	Eh
Final Single Point Energy	-1010.51325576	Eh
CPCM Dielectric	-0.08802602	Eh
Nuclear Repulsion	1081.94923836	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF246_orca
B	0.082534	-1.646692	0.171965
F	1.027441	-2.658075	0.262535
F	-1.163661	-2.101575	0.631216
F	0.477395	-0.554930	0.940611
O	-0.075422	-1.270662	-1.264778
H	-0.611830	-0.360143	-1.470931
H	0.803571	-1.217670	-1.801803
H	-2.383992	-0.657469	1.393821
H	3.569220	-0.995822	0.018403
H	-0.349352	2.432850	0.698752
O	2.075552	-1.067582	-2.577447
H	2.716901	-0.749407	-1.887406
O	-1.215273	0.831266	-1.800841
H	-2.163602	0.812900	-1.514930
H	1.947798	-0.317083	-3.168640
H	-0.774631	1.517940	-1.245967
O	3.684209	-0.285561	-0.621311
H	3.282274	0.503910	-0.189147
O	-2.889052	0.140809	1.598991
H	-3.510170	-0.122432	2.286773
O	0.085423	2.563710	-0.182352
H	-0.018620	3.498850	-0.388113
O	-1.004421	2.086685	2.215523
H	-1.678883	1.397577	2.053452
H	-0.282823	1.620158	2.650100
O	-3.761510	0.729397	-0.952376
H	-3.575136	0.528772	-0.013934
H	-4.105600	-0.094545	-1.311528
O	2.639765	1.878060	0.638662
H	1.768216	2.139919	0.278271
H	2.432956	1.515383	1.506053

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493512
B1	F4	1.392364
B1	F2	1.387064
B1	F3	1.403863
O5	H7	1.031423
O5	H6	1.076697
H8	O19	0.966658
H9	O17	0.962771
H10	O21	0.991210
O11	H15	0.963887
O11	H12	0.994344
O13	H16	0.986697
O13	H14	0.990662
O17	H18	0.985689
O19	H20	0.963394
O21	H22	0.963146
O23	H25	0.962917
O23	H24	0.977771
O26	H27	0.977578
O26	H28	0.962428
O29	H31	0.962638
O29	H30	0.978800

Solvation input


CPCM Dielectric	-0.08801754Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60384936	Eh
Nuclear Repulsion	1081.94437069	Eh
Electronic Energy	-2092.54822006	Eh
One Electron Energy	-3556.86869707	Eh
Two Electron Energy	1464.32047702	Eh
Potential Energy	-2014.93907542	Eh
Kinetic Energy	1004.33522606	Eh
Virial Ratio	2.00624156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96438	0.68732	-2.27706
y	18.02551	-16.14854	1.87697
z	-3.11386	4.57670	1.46284
μ [Debye]			8.37172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60384936	Eh
Dispersion correction	-0.01287804	Eh
Final Single Point Energy	-1010.51326326	Eh
CPCM Dielectric	-0.08801754	Eh
Nuclear Repulsion	1081.94437069	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF246_orca
B	0.082534	-1.646692	0.171965
F	1.027441	-2.658075	0.262535
F	-1.163661	-2.101575	0.631216
F	0.477395	-0.554930	0.940611
O	-0.075422	-1.270662	-1.264778
H	-0.611830	-0.360143	-1.470931
H	0.803571	-1.217670	-1.801803
H	-2.383992	-0.657469	1.393821
H	3.569220	-0.995822	0.018403
H	-0.349352	2.432850	0.698752
O	2.075552	-1.067582	-2.577447
H	2.716901	-0.749407	-1.887406
O	-1.215273	0.831266	-1.800841
H	-2.163602	0.812900	-1.514930
H	1.947798	-0.317083	-3.168640
H	-0.774631	1.517940	-1.245967
O	3.684209	-0.285561	-0.621311
H	3.282274	0.503910	-0.189147
O	-2.889052	0.140809	1.598991
H	-3.510170	-0.122432	2.286773
O	0.085423	2.563710	-0.182352
H	-0.018620	3.498850	-0.388113
O	-1.004421	2.086685	2.215523
H	-1.678883	1.397577	2.053452
H	-0.282823	1.620158	2.650100
O	-3.761510	0.729397	-0.952376
H	-3.575136	0.528772	-0.013934
H	-4.105600	-0.094545	-1.311528
O	2.639765	1.878060	0.638662
H	1.768216	2.139919	0.278271
H	2.432956	1.515383	1.506053

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493512
B1	F4	1.392364
B1	F2	1.387064
B1	F3	1.403863
O5	H7	1.031423
O5	H6	1.076697
H8	O19	0.966658
H9	O17	0.962771
H10	O21	0.991210
O11	H15	0.963887
O11	H12	0.994344
O13	H16	0.986697
O13	H14	0.990662
O17	H18	0.985689
O19	H20	0.963394
O21	H22	0.963146
O23	H25	0.962917
O23	H24	0.977771
O26	H27	0.977578
O26	H28	0.962428
O29	H31	0.962638
O29	H30	0.978800

Solvation input


CPCM Dielectric	-0.08802126Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60386127	Eh
Nuclear Repulsion	1081.94437069	Eh
Electronic Energy	-2092.54823197	Eh
One Electron Energy	-3556.86876099	Eh
Two Electron Energy	1464.32052902	Eh
Potential Energy	-2014.93912165	Eh
Kinetic Energy	1004.33526038	Eh
Virial Ratio	2.00624154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96438	0.68716	-2.27722
y	18.02551	-16.14849	1.87702
z	-3.11386	4.57686	1.46301
μ [Debye]			8.37225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60386127	Eh
Dispersion correction	-0.01287804	Eh
Final Single Point Energy	-1010.51327517	Eh
CPCM Dielectric	-0.08802126	Eh
Nuclear Repulsion	1081.94437069	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