/6H2O/6Agua-BF3/gas CONF72

Title:	/6H2O/6Agua-BF3/gas CONF72_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498682
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.449820	0.593584	0.441087
F	-0.771919	1.045518	0.914438
F	1.301307	1.670384	0.218539
F	1.015693	-0.334027	1.309139
O	0.260311	-0.120321	-0.880228
H	-0.067503	-1.101147	-0.846936
H	-0.194402	0.425202	-1.609586
H	2.058488	2.930166	-2.697734
H	-1.545019	-0.284645	2.865077
H	-1.797879	-2.237979	1.961533
O	-0.739559	1.418388	-2.639688
H	-0.059274	2.132552	-2.633720
O	-0.462694	-2.510802	-0.780002
H	0.310390	-3.042856	-0.578427
H	-1.552496	1.822879	-2.326913
H	-1.116952	-2.681481	-0.047803
O	-1.136186	-1.129329	3.074892
H	-0.230272	-1.005316	2.766687
O	1.253825	3.171582	-2.234345
H	1.397313	2.896718	-1.318738
O	-2.089499	-2.839670	1.237939
H	-2.253591	-3.694128	1.637471

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	1.390703
B1	F4	1.390751
B1	O5	1.513753
B1	F2	1.385984
O5	H7	1.017999
O5	H6	1.034693
H8	O19	0.959424
H9	O17	0.961591
H10	O21	0.985222
O11	H15	0.960369
O11	H12	0.986333
O13	H16	0.996644
O13	H14	0.959882
O17	H18	0.964909
O19	H20	0.966683
O21	H22	0.957419

Total SCF energy

	Value	Units
Total Energy	-781.68877836	Eh
Nuclear Repulsion	666.11017576	Eh
Electronic Energy	-1447.79895412	Eh
One Electron Energy	-2411.24150957	Eh
Two Electron Energy	963.44255546	Eh
Potential Energy	-1558.70974635	Eh
Kinetic Energy	777.02096799	Eh
Virial Ratio	2.00600732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.77677	5.82460	0.04783
y	-6.98238	6.19074	-0.79164
z	-5.85035	5.41103	-0.43932
μ [Debye]			2.30448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68877836	Eh
Dispersion correction	-0.00788529	Eh
Final Single Point Energy	-781.62079578	Eh
Nuclear Repulsion	666.11017576	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.448693	0.592885	0.441408
F	-0.773742	1.043047	0.915412
F	1.299256	1.670930	0.220239
F	1.015257	-0.334874	1.308579
O	0.260181	-0.119278	-0.880748
H	-0.067424	-1.100112	-0.848421
H	-0.195765	0.426805	-1.609419
H	2.059989	2.931189	-2.698842
H	-1.552129	-0.288994	2.880103
H	-1.794161	-2.237560	1.961471
O	-0.739364	1.417294	-2.640667
H	-0.058287	2.130647	-2.636008
O	-0.462903	-2.509778	-0.782021
H	0.310646	-3.041716	-0.581419
H	-1.551979	1.823922	-2.329879
H	-1.116532	-2.680093	-0.049060
O	-1.133346	-1.132297	3.077825
H	-0.230202	-0.997469	2.765535
O	1.254472	3.168257	-2.234199
H	1.398414	2.891873	-1.319099
O	-2.089585	-2.836534	1.237026
H	-2.251579	-3.692863	1.634880

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	1.390883
B1	F4	1.390582
B1	O5	1.513542
B1	F2	1.386244
O5	H7	1.018359
O5	H6	1.034604
H8	O19	0.959662
H9	O17	0.962098
H10	O21	0.985325
O11	H15	0.960353
O11	H12	0.986286
O13	H16	0.996730
O13	H14	0.959988
O17	H18	0.965077
O19	H20	0.966703
O21	H22	0.958034

Total SCF energy

	Value	Units
Total Energy	-781.68878895	Eh
Nuclear Repulsion	666.13297990	Eh
Electronic Energy	-1447.82176885	Eh
One Electron Energy	-2411.29894778	Eh
Two Electron Energy	963.47717893	Eh
Potential Energy	-1558.70677777	Eh
Kinetic Energy	777.01798882	Eh
Virial Ratio	2.00601119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.76805	5.81457	0.04652
y	-6.97003	6.18714	-0.78289
z	-5.85450	5.41465	-0.43985
μ [Debye]			2.28557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68878895	Eh
Dispersion correction	-0.0078844	Eh
Final Single Point Energy	-781.62080876	Eh
Nuclear Repulsion	666.1329799	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.442469	0.593430	0.441744
F	-0.781850	1.040812	0.914146
F	1.292219	1.673812	0.225139
F	1.008226	-0.334549	1.309042
O	0.259472	-0.115588	-0.882186
H	-0.068388	-1.096178	-0.851715
H	-0.196687	0.430715	-1.612170
H	2.066214	2.931726	-2.701248
H	-1.572929	-0.308716	2.931332
H	-1.785711	-2.232513	1.960808
O	-0.738468	1.414183	-2.644210
H	-0.054968	2.125345	-2.640226
O	-0.463798	-2.506381	-0.789376
H	0.310188	-3.038098	-0.589710
H	-1.550671	1.825619	-2.338546
H	-1.116326	-2.673185	-0.054453
O	-1.121447	-1.144899	3.091456
H	-0.231156	-0.977679	2.754285
O	1.258560	3.157233	-2.234438
H	1.402207	2.874961	-1.320949
O	-2.086063	-2.827590	1.234684
H	-2.241154	-3.687139	1.629345

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	1.391481
B1	F4	1.390479
B1	O5	1.512939
B1	F2	1.386460
O5	H7	1.019512
O5	H6	1.034397
H8	O19	0.959724
H9	O17	0.963679
H10	O21	0.985690
O11	H15	0.960408
O11	H12	0.986377
O13	H16	0.996859
O13	H14	0.960023
O17	H18	0.966574
O19	H20	0.966837
O21	H22	0.958454

Total SCF energy

	Value	Units
Total Energy	-781.68880275	Eh
Nuclear Repulsion	666.19136137	Eh
Electronic Energy	-1447.88016412	Eh
One Electron Energy	-2411.43068777	Eh
Two Electron Energy	963.55052365	Eh
Potential Energy	-1558.69947036	Eh
Kinetic Energy	777.01066761	Eh
Virial Ratio	2.00602068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72558	5.76131	0.03573
y	-6.95673	6.19756	-0.75916
z	-5.86403	5.41884	-0.44519
μ [Debye]			2.23880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68880275	Eh
Dispersion correction	-0.00788452	Eh
Final Single Point Energy	-781.62080976	Eh
Nuclear Repulsion	666.19136137	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.439726	0.594671	0.441869
F	-0.784716	1.042095	0.912995
F	1.290136	1.674883	0.226322
F	1.004377	-0.333609	1.310036
O	0.258559	-0.114308	-0.882242
H	-0.068703	-1.095138	-0.852661
H	-0.197773	0.431780	-1.612484
H	2.067547	2.929972	-2.700980
H	-1.572975	-0.311122	2.942133
H	-1.781058	-2.234594	1.962405
O	-0.737440	1.413720	-2.645995
H	-0.053699	2.124754	-2.642216
O	-0.464656	-2.505239	-0.790489
H	0.309492	-3.037198	-0.592215
H	-1.549726	1.825324	-2.340773
H	-1.115952	-2.672380	-0.054582
O	-1.119467	-1.146774	3.093257
H	-0.231961	-0.975999	2.751757
O	1.259787	3.154590	-2.234174
H	1.403548	2.872192	-1.320711
O	-2.085401	-2.825759	1.234767
H	-2.239696	-3.686530	1.626750

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	1.391587
B1	F4	1.390773
B1	O5	1.512859
B1	F2	1.386148
O5	H7	1.019659
O5	H6	1.034409
H8	O19	0.959603
H9	O17	0.962716
H10	O21	0.985676
O11	H15	0.960410
O11	H12	0.986451
O13	H16	0.996836
O13	H14	0.959999
O17	H18	0.966154
O19	H20	0.966866
O21	H22	0.958324

Total SCF energy

	Value	Units
Total Energy	-781.68881282	Eh
Nuclear Repulsion	666.24849210	Eh
Electronic Energy	-1447.93730492	Eh
One Electron Energy	-2411.54584172	Eh
Two Electron Energy	963.60853681	Eh
Potential Energy	-1558.70285780	Eh
Kinetic Energy	777.01404497	Eh
Virial Ratio	2.00601632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70127	5.74032	0.03905
y	-6.96698	6.20735	-0.75963
z	-5.86574	5.42037	-0.44536
μ [Debye]			2.24040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68881282	Eh
Dispersion correction	-0.00788514	Eh
Final Single Point Energy	-781.62081035	Eh
Nuclear Repulsion	666.2484921	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.434808	0.597875	0.442215
F	-0.789351	1.046224	0.910894
F	1.287101	1.676948	0.227924
F	0.997389	-0.330907	1.312381
O	0.256566	-0.112077	-0.881760
H	-0.069580	-1.093342	-0.853181
H	-0.199169	0.433185	-1.613156
H	2.070027	2.924430	-2.699570
H	-1.570290	-0.316444	2.957420
H	-1.781782	-2.233683	1.962729
O	-0.735603	1.413403	-2.649279
H	-0.051424	2.124226	-2.644726
O	-0.465717	-2.503418	-0.792293
H	0.308304	-3.036118	-0.595695
H	-1.548155	1.824571	-2.344240
H	-1.115674	-2.671259	-0.055364
O	-1.114612	-1.151490	3.094484
H	-0.231436	-0.975184	2.747079
O	1.262248	3.151188	-2.234232
H	1.404679	2.869707	-1.320226
O	-2.082569	-2.825892	1.234728
H	-2.235790	-3.686593	1.626670

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	1.391662
B1	F4	1.391518
B1	O5	1.512849
B1	F2	1.385367
O5	H7	1.019777
O5	H6	1.034441
H8	O19	0.959409
H9	O17	0.961109
H10	O21	0.985479
O11	H15	0.960390
O11	H12	0.986606
O13	H16	0.996835
O13	H14	0.959963
O17	H18	0.965284
O19	H20	0.966915
O21	H22	0.958072

Total SCF energy

	Value	Units
Total Energy	-781.68882451	Eh
Nuclear Repulsion	666.32009045	Eh
Electronic Energy	-1448.00891496	Eh
One Electron Energy	-2411.68755143	Eh
Two Electron Energy	963.67863647	Eh
Potential Energy	-1558.70979957	Eh
Kinetic Energy	777.02097506	Eh
Virial Ratio	2.00600737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.66592	5.70313	0.03721
y	-6.99031	6.23193	-0.75838
z	-5.86584	5.42478	-0.44106
μ [Debye]			2.23194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68882451	Eh
Dispersion correction	-0.0078861	Eh
Final Single Point Energy	-781.62080394	Eh
Nuclear Repulsion	666.32009045	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.418226	0.608942	0.443671
F	-0.805886	1.059317	0.904059
F	1.275668	1.685324	0.234010
F	0.975045	-0.320366	1.320434
O	0.250477	-0.104123	-0.879836
H	-0.073112	-1.086366	-0.853572
H	-0.201227	0.437900	-1.617126
H	2.081371	2.905501	-2.695766
H	-1.574981	-0.340355	3.028449
H	-1.772617	-2.235306	1.964574
O	-0.729994	1.411374	-2.660008
H	-0.043197	2.120313	-2.652298
O	-0.470159	-2.496314	-0.799425
H	0.303188	-3.031884	-0.608282
H	-1.543417	1.823735	-2.358843
H	-1.116199	-2.664628	-0.058900
O	-1.093642	-1.171057	3.103361
H	-0.230945	-0.961939	2.719040
O	1.272289	3.137653	-2.236071
H	1.407940	2.857534	-1.320374
O	-2.075952	-2.823233	1.234173
H	-2.222830	-3.686599	1.621659

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	1.392035
B1	F4	1.393691
B1	O5	1.512704
B1	F2	1.383201
O5	H7	1.020501
O5	H6	1.034505
H8	O19	0.959076
H9	O17	0.962998
H10	O21	0.985472
O11	H15	0.960416
O11	H12	0.987089
O13	H16	0.997033
O13	H14	0.959915
O17	H18	0.967305
O19	H20	0.967145
O21	H22	0.957664

Total SCF energy

	Value	Units
Total Energy	-781.68889778	Eh
Nuclear Repulsion	666.40677198	Eh
Electronic Energy	-1448.09566976	Eh
One Electron Energy	-2411.86404673	Eh
Two Electron Energy	963.76837697	Eh
Potential Energy	-1558.70575919	Eh
Kinetic Energy	777.01686142	Eh
Virial Ratio	2.00601279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.54851	5.57754	0.02903
y	-7.07140	6.31983	-0.75157
z	-5.87326	5.43884	-0.43441
μ [Debye]			2.20774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68889778	Eh
Dispersion correction	-0.00788817	Eh
Final Single Point Energy	-781.62075212	Eh
Nuclear Repulsion	666.40677198	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.422254	0.607829	0.444016
F	-0.801601	1.057903	0.906456
F	1.278487	1.684441	0.232280
F	0.981192	-0.320748	1.319620
O	0.251347	-0.105697	-0.878980
H	-0.072962	-1.087696	-0.851352
H	-0.199823	0.436443	-1.615984
H	2.079728	2.906200	-2.695713
H	-1.571473	-0.335002	3.007193
H	-1.774064	-2.237114	1.964509
O	-0.731182	1.412271	-2.657601
H	-0.045018	2.121608	-2.649910
O	-0.469783	-2.497404	-0.796757
H	0.303210	-3.033247	-0.604837
H	-1.544824	1.824495	-2.356809
H	-1.117241	-2.666126	-0.057504
O	-1.098235	-1.165964	3.100572
H	-0.231245	-0.967541	2.723104
O	1.270822	3.142035	-2.237045
H	1.405465	2.863574	-1.320750
O	-2.078465	-2.825959	1.235012
H	-2.226556	-3.688894	1.623377

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	1.391783
B1	F4	1.393323
B1	O5	1.512827
B1	F2	1.383560
O5	H7	1.020120
O5	H6	1.034535
H8	O19	0.959335
H9	O17	0.960818
H10	O21	0.985680
O11	H15	0.960426
O11	H12	0.986934
O13	H16	0.997078
O13	H14	0.959937
O17	H18	0.966191
O19	H20	0.967091
O21	H22	0.957818

Total SCF energy

	Value	Units
Total Energy	-781.68887309	Eh
Nuclear Repulsion	666.32134421	Eh
Electronic Energy	-1448.01021730	Eh
One Electron Energy	-2411.68360293	Eh
Two Electron Energy	963.67338563	Eh
Potential Energy	-1558.71087826	Eh
Kinetic Energy	777.02200518	Eh
Virial Ratio	2.00600609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57886	5.60914	0.03028
y	-7.06982	6.30899	-0.76083
z	-5.87841	5.43898	-0.43942
μ [Debye]			2.23458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68887309	Eh
Dispersion correction	-0.0078872	Eh
Final Single Point Energy	-781.6207743	Eh
Nuclear Repulsion	666.32134421	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.422551	0.609322	0.445569
F	-0.801312	1.058002	0.909606
F	1.277421	1.686555	0.232521
F	0.983549	-0.318645	1.320393
O	0.250122	-0.104596	-0.877046
H	-0.073881	-1.086785	-0.849241
H	-0.201021	0.437296	-1.613778
H	2.081339	2.901824	-2.695323
H	-1.571703	-0.338368	3.010092
H	-1.775720	-2.238718	1.963854
O	-0.730071	1.412177	-2.658607
H	-0.044334	2.121731	-2.651933
O	-0.470584	-2.496078	-0.795143
H	0.301974	-3.033204	-0.605063
H	-1.544529	1.825585	-2.361542
H	-1.118644	-2.666822	-0.056866
O	-1.095232	-1.168379	3.098188
H	-0.230209	-0.965019	2.718717
O	1.272282	3.142464	-2.238999
H	1.404748	2.867312	-1.321434
O	-2.080346	-2.828503	1.235111
H	-2.226350	-3.691736	1.623834

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	1.391626
B1	F4	1.393255
B1	O5	1.512852
B1	F2	1.383649
O5	H7	1.019780
O5	H6	1.034624
H8	O19	0.959538
H9	O17	0.961095
H10	O21	0.985753
O11	H15	0.960466
O11	H12	0.986786
O13	H16	0.997090
O13	H14	0.959938
O17	H18	0.966239
O19	H20	0.967048
O21	H22	0.957911

Total SCF energy

	Value	Units
Total Energy	-781.68887550	Eh
Nuclear Repulsion	666.24981197	Eh
Electronic Energy	-1447.93868747	Eh
One Electron Energy	-2411.54326285	Eh
Two Electron Energy	963.60457538	Eh
Potential Energy	-1558.70945231	Eh
Kinetic Energy	777.02057681	Eh
Virial Ratio	2.00600795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58633	5.61172	0.02539
y	-7.08100	6.31915	-0.76185
z	-5.89009	5.44964	-0.44046
μ [Debye]			2.23774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6888755	Eh
Dispersion correction	-0.00788505	Eh
Final Single Point Energy	-781.62077507	Eh
Nuclear Repulsion	666.24981197	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF72_orca
B	0.422551	0.609322	0.445569
F	-0.801312	1.058002	0.909606
F	1.277421	1.686555	0.232521
F	0.983549	-0.318645	1.320393
O	0.250122	-0.104596	-0.877046
H	-0.073881	-1.086785	-0.849241
H	-0.201021	0.437296	-1.613778
H	2.081339	2.901824	-2.695323
H	-1.571703	-0.338368	3.010092
H	-1.775720	-2.238718	1.963854
O	-0.730071	1.412177	-2.658607
H	-0.044334	2.121731	-2.651933
O	-0.470584	-2.496078	-0.795143
H	0.301974	-3.033204	-0.605063
H	-1.544529	1.825585	-2.361542
H	-1.118644	-2.666822	-0.056866
O	-1.095232	-1.168379	3.098188
H	-0.230209	-0.965019	2.718717
O	1.272282	3.142464	-2.238999
H	1.404748	2.867312	-1.321434
O	-2.080346	-2.828503	1.235111
H	-2.226350	-3.691736	1.623834

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	1.391626
B1	F4	1.393255
B1	O5	1.512852
B1	F2	1.383649
O5	H7	1.019780
O5	H6	1.034624
H8	O19	0.959538
H9	O17	0.961095
H10	O21	0.985753
O11	H15	0.960466
O11	H12	0.986786
O13	H16	0.997090
O13	H14	0.959938
O17	H18	0.966239
O19	H20	0.967048
O21	H22	0.957911

Total SCF energy

	Value	Units
Total Energy	-781.68886569	Eh
Nuclear Repulsion	666.24981197	Eh
Electronic Energy	-1447.93867766	Eh
One Electron Energy	-2411.54268204	Eh
Two Electron Energy	963.60400438	Eh
Potential Energy	-1558.70883542	Eh
Kinetic Energy	777.01996973	Eh
Virial Ratio	2.00600872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58633	5.61175	0.02541
y	-7.08100	6.31908	-0.76192
z	-5.89009	5.44968	-0.44041
μ [Debye]			2.23783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68886569	Eh
Dispersion correction	-0.00788505	Eh
Final Single Point Energy	-781.62076526	Eh
Nuclear Repulsion	666.24981197	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges