/6H2O/6Agua-BF3/gas CONF53

Title:	/6H2O/6Agua-BF3/gas CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498658
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 CONF53_orca
B	-0.272568	0.770842	0.071510
F	-1.336820	0.486275	0.917108
F	-0.263446	2.110188	-0.287026
F	0.939989	0.415848	0.655669
O	-0.482120	-0.044770	-1.187490
H	-0.511397	-1.068734	-1.034462
H	0.150136	0.198063	-1.946206
H	1.582977	2.703272	-0.904446
H	-1.890389	-3.406968	1.922814
H	-0.972663	-0.285080	2.598786
O	1.187223	0.679479	-2.982022
H	1.739271	1.328338	-2.482894
O	-0.517955	-2.515935	-0.769093
H	-0.752852	-2.740454	0.174893
H	0.782771	1.171367	-3.701115
H	0.343454	-2.912088	-0.919039
O	-0.994286	-3.125365	1.727509
H	-0.814991	-2.366245	2.330424
O	2.404641	2.443573	-1.344272
H	2.871961	1.931056	-0.678482
O	-0.590021	-0.923744	3.219900
H	0.348546	-0.702798	3.228984

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	1.386535
B1	F2	1.388757
B1	O5	1.514667
B1	F4	1.391962
O5	H6	1.035749
O5	H7	1.017038
H8	O19	0.967482
H9	O17	0.959398
H10	O21	0.969582
O11	H15	0.960536
O11	H12	0.987372
O13	H14	0.998346
O13	H16	0.959920
O17	H18	0.985858
O19	H20	0.961425
O21	H22	0.964265

Total SCF energy

	Value	Units
Total Energy	-781.69057518	Eh
Nuclear Repulsion	672.29260766	Eh
Electronic Energy	-1453.98318284	Eh
One Electron Energy	-2423.42823041	Eh
Two Electron Energy	969.44504757	Eh
Potential Energy	-1558.68912701	Eh
Kinetic Energy	776.99855184	Eh
Virial Ratio	2.00603865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37501	-2.70870	0.66631
y	-9.35419	8.78577	-0.56841
z	-2.69572	2.24295	-0.45278
μ [Debye]			2.50605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69057518	Eh
Dispersion correction	-0.00802543	Eh
Final Single Point Energy	-781.62176196	Eh
Nuclear Repulsion	672.29260766	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.272005	0.772493	0.071652
F	-1.336136	0.490389	0.917702
F	-0.259304	2.111350	-0.288233
F	0.939673	0.415809	0.656639
O	-0.483359	-0.043113	-1.186562
H	-0.511500	-1.066816	-1.032023
H	0.149538	0.198423	-1.944994
H	1.586142	2.709247	-0.909290
H	-1.889167	-3.413003	1.921310
H	-0.972278	-0.289443	2.600410
O	1.185579	0.679526	-2.982202
H	1.743913	1.324289	-2.485629
O	-0.515607	-2.513559	-0.766829
H	-0.751038	-2.740647	0.176529
H	0.783012	1.173243	-3.700297
H	0.343420	-2.913654	-0.920405
O	-0.994450	-3.127271	1.728098
H	-0.820003	-2.367443	2.331302
O	2.404202	2.444080	-1.349105
H	2.868767	1.932601	-0.681283
O	-0.591594	-0.925030	3.222838
H	0.343651	-0.705366	3.231430

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	1.386440
B1	F2	1.388437
B1	O5	1.514261
B1	F4	1.391976
O5	H6	1.035684
O5	H7	1.016916
H8	O19	0.965905
H9	O17	0.958902
H10	O21	0.967630
O11	H15	0.959936
O11	H12	0.986935
O13	H14	0.998459
O13	H16	0.959994
O17	H18	0.985711
O19	H20	0.960946
O21	H22	0.960734

Total SCF energy

	Value	Units
Total Energy	-781.69054864	Eh
Nuclear Repulsion	672.25101829	Eh
Electronic Energy	-1453.94156693	Eh
One Electron Energy	-2423.34502608	Eh
Two Electron Energy	969.40345915	Eh
Potential Energy	-1558.70720269	Eh
Kinetic Energy	777.01665405	Eh
Virial Ratio	2.00601518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.36610	-2.69981	0.66629
y	-9.37389	8.79578	-0.57810
z	-2.69968	2.24285	-0.45683
μ [Debye]			2.52502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69054864	Eh
Dispersion correction	-0.00802219	Eh
Final Single Point Energy	-781.62180972	Eh
Nuclear Repulsion	672.25101829	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.270833	0.775938	0.072153
F	-1.335109	0.496461	0.918222
F	-0.253538	2.114327	-0.288730
F	0.939762	0.416408	0.658053
O	-0.484486	-0.039450	-1.185319
H	-0.508140	-1.063097	-1.029784
H	0.147775	0.202517	-1.943922
H	1.592006	2.716673	-0.925219
H	-1.887775	-3.423599	1.920143
H	-0.975394	-0.291917	2.605937
O	1.185280	0.678892	-2.982675
H	1.742273	1.326549	-2.489474
O	-0.512633	-2.509130	-0.762821
H	-0.747548	-2.738136	0.180201
H	0.781761	1.169313	-3.701945
H	0.342458	-2.915342	-0.922252
O	-0.994615	-3.133018	1.728378
H	-0.822959	-2.374543	2.333572
O	2.411512	2.445626	-1.356559
H	2.865032	1.933140	-0.682255
O	-0.598456	-0.929502	3.226249
H	0.335063	-0.712037	3.239129

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	1.386298
B1	F2	1.388029
B1	O5	1.513850
B1	F4	1.392150
O5	H6	1.035666
O5	H7	1.016750
H8	O19	0.964941
H9	O17	0.958617
H10	O21	0.966118
O11	H15	0.959526
O11	H12	0.986381
O13	H14	0.998458
O13	H16	0.960004
O17	H18	0.985398
O19	H20	0.960733
O21	H22	0.958600

Total SCF energy

	Value	Units
Total Energy	-781.69041296	Eh
Nuclear Repulsion	671.94039658	Eh
Electronic Energy	-1453.63080954	Eh
One Electron Energy	-2422.72558560	Eh
Two Electron Energy	969.09477605	Eh
Potential Energy	-1558.71926477	Eh
Kinetic Energy	777.02885180	Eh
Virial Ratio	2.00599921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34235	-2.68880	0.65355
y	-9.40502	8.81547	-0.58955
z	-2.70617	2.24795	-0.45822
μ [Debye]			2.52222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69041296	Eh
Dispersion correction	-0.00801335	Eh
Final Single Point Energy	-781.6218305	Eh
Nuclear Repulsion	671.94039658	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.269427	0.779077	0.072796
F	-1.334206	0.502650	0.918983
F	-0.248707	2.116907	-0.289975
F	0.940528	0.417295	0.658918
O	-0.485013	-0.037170	-1.183796
H	-0.507681	-1.060624	-1.026782
H	0.147220	0.203425	-1.942694
H	1.595733	2.723967	-0.932698
H	-1.886189	-3.431635	1.918620
H	-0.979447	-0.293814	2.609303
O	1.183422	0.678060	-2.984277
H	1.744476	1.323270	-2.492390
O	-0.510476	-2.506602	-0.760541
H	-0.745631	-2.738798	0.181638
H	0.780384	1.169908	-3.702954
H	0.343082	-2.914584	-0.922956
O	-0.993885	-3.137022	1.728654
H	-0.825927	-2.378726	2.334785
O	2.414118	2.446480	-1.362451
H	2.863124	1.933266	-0.685470
O	-0.604079	-0.933147	3.228919
H	0.329996	-0.716136	3.245471

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	1.386298
B1	F2	1.387876
B1	O5	1.513856
B1	F4	1.392270
O5	H6	1.035676
O5	H7	1.016627
H8	O19	0.965112
H9	O17	0.958692
H10	O21	0.966215
O11	H15	0.959610
O11	H12	0.986423
O13	H14	0.998456
O13	H16	0.959890
O17	H18	0.985199
O19	H20	0.960884
O21	H22	0.959095

Total SCF energy

	Value	Units
Total Energy	-781.69033606	Eh
Nuclear Repulsion	671.66650797	Eh
Electronic Energy	-1453.35684402	Eh
One Electron Energy	-2422.18982388	Eh
Two Electron Energy	968.83297986	Eh
Potential Energy	-1558.71625726	Eh
Kinetic Energy	777.02592121	Eh
Virial Ratio	2.00600291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32602	-2.67598	0.65004
y	-9.43296	8.83732	-0.59564
z	-2.70735	2.25255	-0.45480
μ [Debye]			2.52162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69033606	Eh
Dispersion correction	-0.008006	Eh
Final Single Point Energy	-781.62184574	Eh
Nuclear Repulsion	671.66650797	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.266300	0.785079	0.074329
F	-1.331991	0.513805	0.920833
F	-0.240978	2.122006	-0.291544
F	0.942944	0.420190	0.660240
O	-0.485176	-0.033113	-1.180975
H	-0.506442	-1.056318	-1.022254
H	0.145626	0.205787	-1.941270
H	1.602574	2.733473	-0.945122
H	-1.882110	-3.446686	1.915855
H	-0.987588	-0.297668	2.614089
O	1.180851	0.676617	-2.987224
H	1.744995	1.321642	-2.498514
O	-0.507705	-2.502589	-0.756891
H	-0.742305	-2.738720	0.184361
H	0.776702	1.167871	-3.705987
H	0.344833	-2.910779	-0.922765
O	-0.991323	-3.144678	1.729414
H	-0.831216	-2.385718	2.336610
O	2.420033	2.447125	-1.371879
H	2.861811	1.931933	-0.691293
O	-0.615566	-0.940139	3.233436
H	0.319706	-0.723128	3.257699

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	1.386318
B1	F2	1.387752
B1	O5	1.514309
B1	F4	1.392374
O5	H6	1.035661
O5	H7	1.016382
H8	O19	0.965586
H9	O17	0.958890
H10	O21	0.966830
O11	H15	0.959837
O11	H12	0.986485
O13	H14	0.998374
O13	H16	0.959664
O17	H18	0.985059
O19	H20	0.961139
O21	H22	0.960425

Total SCF energy

	Value	Units
Total Energy	-781.69019406	Eh
Nuclear Repulsion	671.13192720	Eh
Electronic Energy	-1452.82212125	Eh
One Electron Energy	-2421.13566460	Eh
Two Electron Energy	968.31354334	Eh
Potential Energy	-1558.70951868	Eh
Kinetic Energy	777.01932462	Eh
Virial Ratio	2.00601127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29113	-2.65057	0.64056
y	-9.48508	8.88150	-0.60358
z	-2.71384	2.26342	-0.45043
μ [Debye]			2.51305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69019406	Eh
Dispersion correction	-0.00799314	Eh
Final Single Point Energy	-781.62186186	Eh
Nuclear Repulsion	671.1319272	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.263330	0.789976	0.076085
F	-1.329764	0.522198	0.922804
F	-0.235564	2.126196	-0.291983
F	0.945344	0.423149	0.661544
O	-0.484649	-0.029911	-1.178450
H	-0.506443	-1.052849	-1.018986
H	0.144688	0.207514	-1.940127
H	1.607783	2.735921	-0.951268
H	-1.877169	-3.458154	1.914798
H	-0.994479	-0.299817	2.615906
O	1.178227	0.675914	-2.990136
H	1.744121	1.320892	-2.503353
O	-0.506147	-2.499867	-0.754911
H	-0.740434	-2.739526	0.185427
H	0.772731	1.166799	-3.708501
H	0.347730	-2.904963	-0.921246
O	-0.988034	-3.150285	1.729896
H	-0.833363	-2.391044	2.338208
O	2.423939	2.446896	-1.378597
H	2.863979	1.929757	-0.698468
O	-0.626633	-0.945089	3.235269
H	0.308798	-0.727765	3.267277

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	1.386264
B1	F2	1.387775
B1	O5	1.514944
B1	F4	1.392199
O5	H6	1.035522
O5	H7	1.016163
H8	O19	0.965534
H9	O17	0.958923
H10	O21	0.967108
O11	H15	0.959918
O11	H12	0.986504
O13	H14	0.998280
O13	H16	0.959623
O17	H18	0.985096
O19	H20	0.961064
O21	H22	0.960877

Total SCF energy

	Value	Units
Total Energy	-781.69011445	Eh
Nuclear Repulsion	670.77621458	Eh
Electronic Energy	-1452.46632903	Eh
One Electron Energy	-2420.42692582	Eh
Two Electron Energy	967.96059679	Eh
Potential Energy	-1558.70612749	Eh
Kinetic Energy	777.01601304	Eh
Virial Ratio	2.00601545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26503	-2.62800	0.63703
y	-9.52810	8.91896	-0.60915
z	-2.72064	2.27670	-0.44394
μ [Debye]			2.50848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69011445	Eh
Dispersion correction	-0.0079848	Eh
Final Single Point Energy	-781.62187194	Eh
Nuclear Repulsion	670.77621458	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.259980	0.794418	0.078384
F	-1.326836	0.529365	0.925546
F	-0.230531	2.130010	-0.291285
F	0.948145	0.425999	0.662819
O	-0.483946	-0.026589	-1.175844
H	-0.507244	-1.049242	-1.016640
H	0.143001	0.209870	-1.939486
H	1.613147	2.732843	-0.952827
H	-1.869370	-3.470903	1.914751
H	-1.002677	-0.303358	2.614090
O	1.174598	0.675974	-2.993477
H	1.741795	1.321398	-2.508999
O	-0.505323	-2.497514	-0.753545
H	-0.738644	-2.738677	0.186498
H	0.767096	1.166098	-3.711173
H	0.352068	-2.896465	-0.917693
O	-0.982732	-3.155434	1.730762
H	-0.835734	-2.394475	2.339199
O	2.427161	2.444303	-1.384273
H	2.870905	1.926613	-0.707198
O	-0.639009	-0.948798	3.235648
H	0.295385	-0.729552	3.275975

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	1.386120
B1	F2	1.387847
B1	O5	1.515685
B1	F4	1.391712
O5	H6	1.035233
O5	H7	1.015935
H8	O19	0.965412
H9	O17	0.958905
H10	O21	0.967048
O11	H15	0.959879
O11	H12	0.986409
O13	H14	0.998138
O13	H16	0.959805
O17	H18	0.985324
O19	H20	0.960907
O21	H22	0.960618

Total SCF energy

	Value	Units
Total Energy	-781.69009232	Eh
Nuclear Repulsion	670.54308036	Eh
Electronic Energy	-1452.23317268	Eh
One Electron Energy	-2419.95704219	Eh
Two Electron Energy	967.72386951	Eh
Potential Energy	-1558.70821234	Eh
Kinetic Energy	777.01812002	Eh
Virial Ratio	2.00601269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23864	-2.60190	0.63674
y	-9.56538	8.95548	-0.60989
z	-2.73201	2.29321	-0.43880
μ [Debye]			2.50332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69009232	Eh
Dispersion correction	-0.00797966	Eh
Final Single Point Energy	-781.62188304	Eh
Nuclear Repulsion	670.54308036	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.258930	0.795236	0.079507
F	-1.326000	0.530589	0.926671
F	-0.228354	2.130888	-0.289589
F	0.948575	0.425428	0.663661
O	-0.484262	-0.024991	-1.175010
H	-0.508097	-1.047463	-1.016204
H	0.141748	0.211433	-1.939396
H	1.615130	2.727686	-0.951433
H	-1.864602	-3.474864	1.916648
H	-1.006716	-0.303416	2.610582
O	1.171699	0.677067	-2.995001
H	1.740571	1.320953	-2.510483
O	-0.504421	-2.496455	-0.753289
H	-0.738257	-2.739785	0.186099
H	0.763928	1.168480	-3.711541
H	0.354449	-2.893085	-0.915976
O	-0.979440	-3.156670	1.731190
H	-0.833857	-2.395251	2.339378
O	2.428554	2.441893	-1.385792
H	2.876596	1.924699	-0.711084
O	-0.645282	-0.948348	3.233753
H	0.288223	-0.728161	3.278550

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	1.386049
B1	F2	1.387935
B1	O5	1.515704
B1	F4	1.391425
O5	H6	1.035006
O5	H7	1.015909
H8	O19	0.965404
H9	O17	0.958725
H10	O21	0.966909
O11	H15	0.959788
O11	H12	0.986388
O13	H14	0.998168
O13	H16	0.959917
O17	H18	0.985315
O19	H20	0.960969
O21	H22	0.960167

Total SCF energy

	Value	Units
Total Energy	-781.69013601	Eh
Nuclear Repulsion	670.57807391	Eh
Electronic Energy	-1452.26820992	Eh
One Electron Energy	-2420.02322100	Eh
Two Electron Energy	967.75501107	Eh
Potential Energy	-1558.71034130	Eh
Kinetic Energy	777.02020529	Eh
Virial Ratio	2.00601005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23342	-2.59279	0.64063
y	-9.57209	8.96255	-0.60955
z	-2.73872	2.30160	-0.43712
μ [Debye]			2.50729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69013601	Eh
Dispersion correction	-0.00798018	Eh
Final Single Point Energy	-781.62188707	Eh
Nuclear Repulsion	670.57807391	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF53_orca
B	-0.258930	0.795236	0.079507
F	-1.326000	0.530589	0.926671
F	-0.228354	2.130888	-0.289589
F	0.948575	0.425428	0.663661
O	-0.484262	-0.024991	-1.175010
H	-0.508097	-1.047463	-1.016204
H	0.141748	0.211433	-1.939396
H	1.615130	2.727686	-0.951433
H	-1.864602	-3.474864	1.916648
H	-1.006716	-0.303416	2.610582
O	1.171699	0.677067	-2.995001
H	1.740571	1.320953	-2.510483
O	-0.504421	-2.496455	-0.753289
H	-0.738257	-2.739785	0.186099
H	0.763928	1.168480	-3.711541
H	0.354449	-2.893085	-0.915976
O	-0.979440	-3.156670	1.731190
H	-0.833857	-2.395251	2.339378
O	2.428554	2.441893	-1.385792
H	2.876596	1.924699	-0.711084
O	-0.645282	-0.948348	3.233753
H	0.288223	-0.728161	3.278550

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	1.386049
B1	F2	1.387935
B1	O5	1.515704
B1	F4	1.391425
O5	H6	1.035006
O5	H7	1.015909
H8	O19	0.965404
H9	O17	0.958725
H10	O21	0.966909
O11	H15	0.959788
O11	H12	0.986388
O13	H14	0.998168
O13	H16	0.959917
O17	H18	0.985315
O19	H20	0.960969
O21	H22	0.960167

Total SCF energy

	Value	Units
Total Energy	-781.69014334	Eh
Nuclear Repulsion	670.57807391	Eh
Electronic Energy	-1452.26821725	Eh
One Electron Energy	-2420.02355996	Eh
Two Electron Energy	967.75534270	Eh
Potential Energy	-1558.71081564	Eh
Kinetic Energy	777.02067230	Eh
Virial Ratio	2.00600946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23342	-2.59281	0.64061
y	-9.57209	8.96259	-0.60950
z	-2.73872	2.30154	-0.43718
μ [Debye]			2.50724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69014334	Eh
Dispersion correction	-0.00798018	Eh
Final Single Point Energy	-781.6218944	Eh
Nuclear Repulsion	670.57807391	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