/8H2O/8h2O-BF3/gas CONF40

Title:	/8H2O/8h2O-BF3/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495787
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.585809	0.087930	0.374377
F	2.663473	0.737108	0.899991
F	0.667161	1.028936	-0.161343
F	1.931690	-0.815105	-0.631940
O	0.915352	-0.702117	1.465252
H	0.597674	-0.144925	2.267407
H	0.154102	-1.339657	1.167245
H	0.040493	2.448124	-3.084929
H	-1.379603	0.521710	-2.692861
O	-0.985553	-2.147008	0.692302
H	-1.716849	-1.509424	0.547798
O	-0.024506	0.744217	3.301248
H	-0.689923	1.260186	2.775947
H	-0.751822	-2.471309	-0.193282
H	0.603605	1.376673	3.657891
O	0.077949	1.507788	-2.904256
H	0.500029	1.417156	-2.040866
O	-2.018596	-0.175240	-2.440386
H	-1.514921	-0.995634	-2.526485
O	-1.626720	1.965039	1.569791
H	-2.112236	1.258765	1.103060
H	-0.956060	2.232855	0.935575
O	-0.048204	-2.321178	-1.981889
H	0.306774	-3.065649	-2.471506
H	0.713587	-1.786696	-1.712187
O	-2.731245	-0.137735	0.060864
H	-2.482459	-0.078220	-0.909148
H	-3.680256	-0.278121	0.087420

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	F3	1.420001
B1	F2	1.363474
B1	F4	1.395629
B1	O5	1.504558
O5	H7	1.036710
O5	H6	1.027052
H8	O16	0.958268
H9	O18	0.978670
O10	H14	0.971628
O10	H11	0.980912
O12	H15	0.960062
O12	H13	0.992444
O16	H17	0.965302
O18	H19	0.966513
O20	H21	0.975903
O20	H22	0.961114
O23	H25	0.968884
O23	H24	0.959151
O26	H27	1.003175
O26	H28	0.959706

Total SCF energy

	Value	Units
Total Energy	-934.26928765	Eh
Nuclear Repulsion	956.16462969	Eh
Electronic Energy	-1890.43391734	Eh
One Electron Energy	-3200.34811212	Eh
Two Electron Energy	1309.91419479	Eh
Potential Energy	-1862.89226303	Eh
Kinetic Energy	928.62297538	Eh
Virial Ratio	2.00608031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.86014	16.89205	-0.96808
y	-1.91750	2.01352	0.09602
z	-3.23782	2.36322	-0.87460
μ [Debye]			3.32513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26928765	Eh
Dispersion correction	-0.01177865	Eh
Final Single Point Energy	-934.1805083	Eh
Nuclear Repulsion	956.16462969	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.587052	0.086694	0.375192
F	2.663826	0.736312	0.900187
F	0.668617	1.027489	-0.161639
F	1.931945	-0.816782	-0.631418
O	0.916839	-0.702863	1.465666
H	0.598451	-0.145544	2.267494
H	0.154708	-1.339695	1.167666
H	0.035178	2.450616	-3.081140
H	-1.380379	0.520057	-2.692877
O	-0.986111	-2.146862	0.693486
H	-1.716594	-1.508712	0.548082
O	-0.025099	0.743902	3.300937
H	-0.688901	1.260638	2.774531
H	-0.751737	-2.471008	-0.191886
H	0.602993	1.376081	3.658072
O	0.076683	1.509802	-2.905109
H	0.500377	1.415924	-2.042864
O	-2.018509	-0.177882	-2.441295
H	-1.511278	-0.996778	-2.523649
O	-1.627771	1.967535	1.569610
H	-2.113109	1.260200	1.104353
H	-0.955861	2.232603	0.935605
O	-0.047750	-2.319901	-1.983846
H	0.306237	-3.065129	-2.472888
H	0.714671	-1.788002	-1.711159
O	-2.732247	-0.135934	0.059230
H	-2.482392	-0.077445	-0.910917
H	-3.681087	-0.276840	0.085767

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	F3	1.420143
B1	F2	1.362742
B1	F4	1.395881
B1	O5	1.503901
O5	H7	1.036920
O5	H6	1.027085
H8	O16	0.958040
H9	O18	0.978582
O10	H14	0.971538
O10	H11	0.980807
O12	H15	0.960050
O12	H13	0.992347
O16	H17	0.965296
O18	H19	0.966776
O20	H21	0.975879
O20	H22	0.961086
O23	H25	0.968793
O23	H24	0.959080
O26	H27	1.003511
O26	H28	0.959612

Total SCF energy

	Value	Units
Total Energy	-934.26928292	Eh
Nuclear Repulsion	956.01396199	Eh
Electronic Energy	-1890.28324491	Eh
One Electron Energy	-3200.03433925	Eh
Two Electron Energy	1309.75109433	Eh
Potential Energy	-1862.89336532	Eh
Kinetic Energy	928.62408240	Eh
Virial Ratio	2.00607910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.86453	16.90246	-0.96207
y	-1.91059	2.00145	0.09086
z	-3.23335	2.37025	-0.86309
μ [Debye]			3.29333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26928292	Eh
Dispersion correction	-0.01177537	Eh
Final Single Point Energy	-934.18053065	Eh
Nuclear Repulsion	956.01396199	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.588807	0.084471	0.376148
F	2.665289	0.733856	0.900002
F	0.669906	1.025265	-0.160549
F	1.931763	-0.819641	-0.631176
O	0.919389	-0.704598	1.466462
H	0.600509	-0.147120	2.267915
H	0.155823	-1.339973	1.168983
H	0.025407	2.455065	-3.075059
H	-1.380896	0.516473	-2.695464
O	-0.987103	-2.145918	0.695721
H	-1.717195	-1.507757	0.549278
O	-0.025210	0.742929	3.300319
H	-0.690270	1.258749	2.774898
H	-0.753793	-2.471888	-0.189063
H	0.601515	1.376522	3.657405
O	0.074486	1.513448	-2.905564
H	0.500344	1.416376	-2.044854
O	-2.016301	-0.182783	-2.441278
H	-1.504903	-0.999792	-2.520845
O	-1.626166	1.969828	1.568772
H	-2.115374	1.265974	1.102462
H	-0.954826	2.234041	0.933801
O	-0.046640	-2.318811	-1.983303
H	0.304946	-3.062496	-2.476387
H	0.716720	-1.787809	-1.711643
O	-2.732787	-0.133445	0.057144
H	-2.483162	-0.077891	-0.913566
H	-3.681508	-0.274582	0.084800

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	F3	1.420393
B1	F2	1.361961
B1	F4	1.396331
B1	O5	1.503175
O5	H7	1.036932
O5	H6	1.027031
H8	O16	0.958008
H9	O18	0.978422
O10	H14	0.971356
O10	H11	0.980678
O12	H15	0.960070
O12	H13	0.992191
O16	H17	0.965194
O18	H19	0.967141
O20	H21	0.975797
O20	H22	0.961090
O23	H25	0.968752
O23	H24	0.959068
O26	H27	1.003831
O26	H28	0.959560

Total SCF energy

	Value	Units
Total Energy	-934.26928070	Eh
Nuclear Repulsion	955.94247356	Eh
Electronic Energy	-1890.21175426	Eh
One Electron Energy	-3199.89835658	Eh
Two Electron Energy	1309.68660232	Eh
Potential Energy	-1862.89386685	Eh
Kinetic Energy	928.62458615	Eh
Virial Ratio	2.00607855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88208	16.91419	-0.96789
y	-1.88912	1.98139	0.09227
z	-3.23789	2.37831	-0.85958
μ [Debye]			3.29865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2692807	Eh
Dispersion correction	-0.01177103	Eh
Final Single Point Energy	-934.18054158	Eh
Nuclear Repulsion	955.94247356	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.589051	0.083380	0.376022
F	2.666602	0.731890	0.899162
F	0.670167	1.024589	-0.160098
F	1.931371	-0.820986	-0.631525
O	0.919912	-0.705456	1.466950
H	0.600862	-0.147411	2.267841
H	0.155980	-1.340117	1.169833
H	0.020063	2.457913	-3.072235
H	-1.380590	0.514802	-2.695625
O	-0.988018	-2.144932	0.697132
H	-1.717376	-1.506002	0.550383
O	-0.026026	0.742742	3.299713
H	-0.689372	1.260033	2.773664
H	-0.755031	-2.471695	-0.187387
H	0.600842	1.375332	3.658366
O	0.073094	1.515821	-2.905897
H	0.499011	1.418263	-2.045360
O	-2.014583	-0.185628	-2.441332
H	-1.501323	-1.001704	-2.518844
O	-1.625965	1.970778	1.567367
H	-2.113894	1.266026	1.101306
H	-0.953109	2.233747	0.933429
O	-0.046710	-2.318186	-1.983243
H	0.304455	-3.060672	-2.478474
H	0.716963	-1.788415	-1.709557
O	-2.733391	-0.132735	0.056009
H	-2.482053	-0.078852	-0.914337
H	-3.682155	-0.274027	0.082219

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	F3	1.420439
B1	F2	1.362115
B1	F4	1.396500
B1	O5	1.503374
O5	H7	1.036661
O5	H6	1.026954
H8	O16	0.958133
H9	O18	0.978373
O10	H14	0.971304
O10	H11	0.980678
O12	H15	0.960086
O12	H13	0.992142
O16	H17	0.965115
O18	H19	0.967173
O20	H21	0.975686
O20	H22	0.961127
O23	H25	0.968895
O23	H24	0.959091
O26	H27	1.003815
O26	H28	0.959585

Total SCF energy

	Value	Units
Total Energy	-934.26930239	Eh
Nuclear Repulsion	955.93187624	Eh
Electronic Energy	-1890.20117863	Eh
One Electron Energy	-3199.86877750	Eh
Two Electron Energy	1309.66759886	Eh
Potential Energy	-1862.89345286	Eh
Kinetic Energy	928.62415047	Eh
Virial Ratio	2.00607905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88362	16.91858	-0.96505
y	-1.87838	1.97095	0.09258
z	-3.23265	2.37818	-0.85447
μ [Debye]			3.28473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26930239	Eh
Dispersion correction	-0.01177237	Eh
Final Single Point Energy	-934.18054775	Eh
Nuclear Repulsion	955.93187624	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.589032	0.080518	0.374887
F	2.669295	0.727392	0.895468
F	0.670346	1.022365	-0.159941
F	1.929276	-0.824698	-0.632954
O	0.920981	-0.707490	1.468019
H	0.601650	-0.147987	2.267572
H	0.155995	-1.340644	1.172054
H	0.003275	2.468092	-3.061467
H	-1.379005	0.510329	-2.696490
O	-0.991373	-2.142683	0.701369
H	-1.719176	-1.502385	0.552329
O	-0.027320	0.741962	3.298743
H	-0.689316	1.259407	2.771235
H	-0.758896	-2.473319	-0.181677
H	0.598145	1.374503	3.659921
O	0.068514	1.524429	-2.907112
H	0.497247	1.422872	-2.048457
O	-2.008548	-0.193818	-2.441912
H	-1.489041	-1.006863	-2.511891
O	-1.622921	1.973107	1.563285
H	-2.111302	1.268389	1.097694
H	-0.946977	2.232053	0.930950
O	-0.046956	-2.317220	-1.981803
H	0.302846	-3.055627	-2.484135
H	0.717594	-1.791025	-1.702711
O	-2.733091	-0.130506	0.052892
H	-2.479452	-0.081111	-0.917122
H	-3.682015	-0.271526	0.077110

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	F3	1.420247
B1	F2	1.362505
B1	F4	1.396755
B1	O5	1.504057
O5	H7	1.036187
O5	H6	1.026792
H8	O16	0.958427
H9	O18	0.978242
O10	H14	0.971152
O10	H11	0.980761
O12	H15	0.960085
O12	H13	0.992095
O16	H17	0.965098
O18	H19	0.967381
O20	H21	0.975663
O20	H22	0.961146
O23	H25	0.969180
O23	H24	0.959137
O26	H27	1.003843
O26	H28	0.959651

Total SCF energy

	Value	Units
Total Energy	-934.26939016	Eh
Nuclear Repulsion	955.99555812	Eh
Electronic Energy	-1890.26494827	Eh
One Electron Energy	-3199.97868592	Eh
Two Electron Energy	1309.71373764	Eh
Potential Energy	-1862.89121742	Eh
Kinetic Energy	928.62182727	Eh
Virial Ratio	2.00608166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88746	16.92337	-0.96409
y	-1.85163	1.94440	0.09277
z	-3.21003	2.37122	-0.83881
μ [Debye]			3.25676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26939016	Eh
Dispersion correction	-0.0117774	Eh
Final Single Point Energy	-934.1805593	Eh
Nuclear Repulsion	955.99555812	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.588121	0.078596	0.372911
F	2.670198	0.724684	0.890913
F	0.669601	1.020429	-0.160983
F	1.925979	-0.827941	-0.634594
O	0.920973	-0.708233	1.468171
H	0.602100	-0.147728	2.267254
H	0.155075	-1.340839	1.173647
H	-0.010011	2.477597	-3.052673
H	-1.376661	0.507311	-2.698681
O	-0.994465	-2.142231	0.705252
H	-1.720947	-1.500706	0.554069
O	-0.028778	0.741726	3.297730
H	-0.688118	1.261719	2.769396
H	-0.763355	-2.477220	-0.176345
H	0.596247	1.372278	3.663110
O	0.064540	1.533102	-2.907977
H	0.496765	1.427916	-2.051522
O	-2.002317	-0.199213	-2.441487
H	-1.478788	-1.010247	-2.507296
O	-1.620282	1.973760	1.559886
H	-2.109362	1.269598	1.094200
H	-0.941927	2.229794	0.928926
O	-0.047116	-2.318427	-1.978295
H	0.301843	-3.052142	-2.488097
H	0.717626	-1.793379	-1.697336
O	-2.731721	-0.129972	0.051294
H	-2.475499	-0.081988	-0.918247
H	-3.680887	-0.269712	0.072987

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	F3	1.419779
B1	F2	1.362588
B1	F4	1.396790
B1	O5	1.504587
O5	H7	1.036115
O5	H6	1.026830
H8	O16	0.958418
H9	O18	0.978146
O10	H14	0.971001
O10	H11	0.980911
O12	H15	0.960081
O12	H13	0.992098
O16	H17	0.965089
O18	H19	0.967569
O20	H21	0.975657
O20	H22	0.961160
O23	H25	0.969249
O23	H24	0.959171
O26	H27	1.003973
O26	H28	0.959643

Total SCF energy

	Value	Units
Total Energy	-934.26948321	Eh
Nuclear Repulsion	956.16549385	Eh
Electronic Energy	-1890.43497706	Eh
One Electron Energy	-3200.31345603	Eh
Two Electron Energy	1309.87847897	Eh
Potential Energy	-1862.89196888	Eh
Kinetic Energy	928.62248567	Eh
Virial Ratio	2.00608105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87917	16.91734	-0.96182
y	-1.82962	1.92636	0.09674
z	-3.18660	2.35611	-0.83049
μ [Debye]			3.23934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26948321	Eh
Dispersion correction	-0.01178243	Eh
Final Single Point Energy	-934.18056463	Eh
Nuclear Repulsion	956.16549385	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.585099	0.076821	0.368764
F	2.669464	0.722046	0.882855
F	0.667033	1.018611	-0.163921
F	1.919288	-0.831685	-0.638142
O	0.919506	-0.708152	1.467060
H	0.601937	-0.147033	2.266432
H	0.152863	-1.341118	1.175100
H	-0.026843	2.491762	-3.042400
H	-1.371149	0.505667	-2.700089
O	-0.998889	-2.143166	0.711331
H	-1.723535	-1.500025	0.556513
O	-0.029942	0.741446	3.296745
H	-0.689320	1.261662	2.768464
H	-0.769231	-2.484407	-0.168024
H	0.592877	1.371437	3.666769
O	0.060750	1.546644	-2.910194
H	0.496119	1.437154	-2.056037
O	-1.992382	-0.203679	-2.440546
H	-1.464417	-1.012484	-2.501475
O	-1.614857	1.974134	1.555364
H	-2.105421	1.269879	1.091182
H	-0.934562	2.225779	0.924742
O	-0.047948	-2.322558	-1.973158
H	0.300942	-3.050067	-2.491696
H	0.716587	-1.799187	-1.688065
O	-2.727971	-0.129557	0.049622
H	-2.469716	-0.083749	-0.919659
H	-3.677413	-0.267635	0.069155

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	F3	1.419002
B1	F2	1.362517
B1	F4	1.396755
B1	O5	1.505141
O5	H7	1.036160
O5	H6	1.026986
H8	O16	0.958331
H9	O18	0.977990
O10	H14	0.970800
O10	H11	0.981178
O12	H15	0.960057
O12	H13	0.992212
O16	H17	0.964945
O18	H19	0.967794
O20	H21	0.975753
O20	H22	0.961151
O23	H25	0.969386
O23	H24	0.959101
O26	H27	1.004141
O26	H28	0.959629

Total SCF energy

	Value	Units
Total Energy	-934.26961951	Eh
Nuclear Repulsion	956.50244136	Eh
Electronic Energy	-1890.77206087	Eh
One Electron Energy	-3200.98052873	Eh
Two Electron Energy	1310.20846786	Eh
Potential Energy	-1862.89384272	Eh
Kinetic Energy	928.62422321	Eh
Virial Ratio	2.00607931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85689	16.89376	-0.96312
y	-1.81031	1.91003	0.09972
z	-3.13837	2.32412	-0.81425
μ [Debye]			3.21570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26961951	Eh
Dispersion correction	-0.01179141	Eh
Final Single Point Energy	-934.18056466	Eh
Nuclear Repulsion	956.50244136	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF40_orca
B	1.585099	0.076821	0.368764
F	2.669464	0.722046	0.882855
F	0.667033	1.018611	-0.163921
F	1.919288	-0.831685	-0.638142
O	0.919506	-0.708152	1.467060
H	0.601937	-0.147033	2.266432
H	0.152863	-1.341118	1.175100
H	-0.026843	2.491762	-3.042400
H	-1.371149	0.505667	-2.700089
O	-0.998889	-2.143166	0.711331
H	-1.723535	-1.500025	0.556513
O	-0.029942	0.741446	3.296745
H	-0.689320	1.261662	2.768464
H	-0.769231	-2.484407	-0.168024
H	0.592877	1.371437	3.666769
O	0.060750	1.546644	-2.910194
H	0.496119	1.437154	-2.056037
O	-1.992382	-0.203679	-2.440546
H	-1.464417	-1.012484	-2.501475
O	-1.614857	1.974134	1.555364
H	-2.105421	1.269879	1.091182
H	-0.934562	2.225779	0.924742
O	-0.047948	-2.322558	-1.973158
H	0.300942	-3.050067	-2.491696
H	0.716587	-1.799187	-1.688065
O	-2.727971	-0.129557	0.049622
H	-2.469716	-0.083749	-0.919659
H	-3.677413	-0.267635	0.069155

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	F3	1.419002
B1	F2	1.362517
B1	F4	1.396755
B1	O5	1.505141
O5	H7	1.036160
O5	H6	1.026986
H8	O16	0.958331
H9	O18	0.977990
O10	H14	0.970800
O10	H11	0.981178
O12	H15	0.960057
O12	H13	0.992212
O16	H17	0.964945
O18	H19	0.967794
O20	H21	0.975753
O20	H22	0.961151
O23	H25	0.969386
O23	H24	0.959101
O26	H27	1.004141
O26	H28	0.959629

Total SCF energy

	Value	Units
Total Energy	-934.26960414	Eh
Nuclear Repulsion	956.50244136	Eh
Electronic Energy	-1890.77204550	Eh
One Electron Energy	-3200.97976837	Eh
Two Electron Energy	1310.20772287	Eh
Potential Energy	-1862.89282677	Eh
Kinetic Energy	928.62322263	Eh
Virial Ratio	2.00608038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85689	16.89369	-0.96319
y	-1.81031	1.91005	0.09973
z	-3.13837	2.32402	-0.81435
μ [Debye]			3.21601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26960414	Eh
Dispersion correction	-0.01179141	Eh
Final Single Point Energy	-934.18054929	Eh
Nuclear Repulsion	956.50244136	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges