/6H2O/6Agua-BF3/gas CONF75

Title:	/6H2O/6Agua-BF3/gas CONF75_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498684
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 CONF75_orca
B	-0.014922	-0.633358	0.822793
F	0.803046	-1.418046	1.625854
F	-1.331540	-1.014691	0.882730
F	0.129342	0.719202	1.196305
O	0.441855	-0.797270	-0.606704
H	1.420526	-0.616993	-0.825774
H	-0.225032	-0.670447	-1.391734
H	-2.630705	1.741419	-1.152394
H	-1.477800	1.722418	0.770076
H	2.928767	0.938382	1.904752
O	-1.188286	-0.568060	-2.475386
H	-1.786044	-1.318706	-2.424237
O	2.932360	-0.392023	-0.945943
H	3.194920	-0.163787	-0.023500
H	-1.765330	0.243175	-2.390641
H	3.384370	-1.213588	-1.153791
O	-2.367235	2.007388	0.519873
H	-2.948241	1.418332	1.007855
O	-2.734073	1.493206	-2.098979
H	-2.578068	2.288196	-2.611096
O	3.260883	0.061255	1.696879
H	2.546344	-0.531366	1.965649

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	1.509627
B1	F2	1.389141
B1	F4	1.410582
B1	F3	1.372039
O5	H6	1.018964
O5	H7	1.037832
H8	O19	0.984031
H9	O17	0.966904
H10	O21	0.960658
O11	H15	0.999131
O11	H12	0.960937
O13	H14	0.985865
O13	H16	0.960460
O17	H18	0.960563
O19	H20	0.958442
O21	H22	0.966438

Total SCF energy

	Value	Units
Total Energy	-781.69012474	Eh
Nuclear Repulsion	669.54127987	Eh
Electronic Energy	-1451.23140460	Eh
One Electron Energy	-2418.04664567	Eh
Two Electron Energy	966.81524107	Eh
Potential Energy	-1558.68985045	Eh
Kinetic Energy	776.99972571	Eh
Virial Ratio	2.00603655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54158	-0.47225	0.06933
y	5.98883	-5.68086	0.30797
z	-10.50574	9.68913	-0.81661
μ [Debye]			2.22535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69012474	Eh
Dispersion correction	-0.00795365	Eh
Final Single Point Energy	-781.62234256	Eh
Nuclear Repulsion	669.54127987	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.018640	-0.629301	0.819149
F	0.797575	-1.405478	1.633604
F	-1.336529	-1.003912	0.885434
F	0.131214	0.728123	1.170077
O	0.440658	-0.815771	-0.606143
H	1.417098	-0.630371	-0.823812
H	-0.225408	-0.682191	-1.390270
H	-2.636270	1.738592	-1.144522
H	-1.479700	1.732524	0.767204
H	2.921886	0.934175	1.903951
O	-1.183559	-0.568073	-2.474550
H	-1.782931	-1.317834	-2.434005
O	2.925855	-0.389224	-0.942703
H	3.191347	-0.162067	-0.020449
H	-1.759474	0.243317	-2.387233
H	3.391170	-1.201198	-1.158174
O	-2.373388	2.009222	0.523035
H	-2.943907	1.407528	1.007497
O	-2.728326	1.493346	-2.093694
H	-2.571330	2.291578	-2.600442
O	3.263274	0.060895	1.695266
H	2.554524	-0.539230	1.963363

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	1.509034
B1	F2	1.389962
B1	F4	1.410038
B1	F3	1.371699
O5	H6	1.017442
O5	H7	1.037469
H8	O19	0.984656
H9	O17	0.966881
H10	O21	0.960580
O11	H15	0.998827
O11	H12	0.960746
O13	H14	0.986224
O13	H16	0.960337
O17	H18	0.960329
O19	H20	0.958444
O21	H22	0.966619

Total SCF energy

	Value	Units
Total Energy	-781.69038601	Eh
Nuclear Repulsion	669.93616363	Eh
Electronic Energy	-1451.62654964	Eh
One Electron Energy	-2418.83426771	Eh
Two Electron Energy	967.20771808	Eh
Potential Energy	-1558.69891717	Eh
Kinetic Energy	777.00853116	Eh
Virial Ratio	2.00602549

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57394	-0.49382	0.08013
y	5.91666	-5.62635	0.29032
z	-10.47420	9.65725	-0.81695
μ [Debye]			2.21314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69038601	Eh
Dispersion correction	-0.00796032	Eh
Final Single Point Energy	-781.62250752	Eh
Nuclear Repulsion	669.93616363	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.032861	-0.610613	0.803942
F	0.770734	-1.357401	1.663689
F	-1.357173	-0.957676	0.891875
F	0.137662	0.764555	1.075966
O	0.435584	-0.890630	-0.605411
H	1.405456	-0.677419	-0.815784
H	-0.225040	-0.726030	-1.388810
H	-2.626931	1.735571	-1.116342
H	-1.489644	1.771350	0.756322
H	2.904895	0.918616	1.895813
O	-1.169288	-0.568203	-2.473659
H	-1.775376	-1.314674	-2.475184
O	2.906110	-0.378814	-0.934857
H	3.173664	-0.151421	-0.011711
H	-1.739493	0.244902	-2.371667
H	3.421387	-1.156216	-1.173072
O	-2.402943	2.011671	0.541110
H	-2.928081	1.358016	1.015195
O	-2.710577	1.492320	-2.068467
H	-2.548316	2.294729	-2.566968
O	3.270305	0.053819	1.690415
H	2.575064	-0.561751	1.960173

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	1.511333
B1	F2	1.393780
B1	F4	1.412148
B1	F3	1.371855
O5	H6	1.015070
O5	H7	1.037898
H8	O19	0.986260
H9	O17	0.968600
H10	O21	0.961034
O11	H15	0.998337
O11	H12	0.961542
O13	H14	0.987670
O13	H16	0.962606
O17	H18	0.963219
O19	H20	0.958484
O21	H22	0.966983

Total SCF energy

	Value	Units
Total Energy	-781.69092962	Eh
Nuclear Repulsion	670.81261262	Eh
Electronic Energy	-1452.50354224	Eh
One Electron Energy	-2420.57446173	Eh
Two Electron Energy	968.07091949	Eh
Potential Energy	-1558.67966810	Eh
Kinetic Energy	776.98873848	Eh
Virial Ratio	2.00605181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73789	-0.58406	0.15382
y	5.64027	-5.39734	0.24293
z	-10.36459	9.53334	-0.83125
μ [Debye]			2.23570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69092962	Eh
Dispersion correction	-0.00798272	Eh
Final Single Point Energy	-781.6227951	Eh
Nuclear Repulsion	670.81261262	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.031712	-0.613923	0.804293
F	0.771936	-1.363394	1.658253
F	-1.356417	-0.960770	0.888388
F	0.138992	0.757026	1.086856
O	0.435355	-0.887632	-0.605300
H	1.406326	-0.673149	-0.816242
H	-0.224424	-0.722208	-1.389851
H	-2.639456	1.730996	-1.116663
H	-1.487528	1.766588	0.762707
H	2.909993	0.923841	1.895100
O	-1.169741	-0.569135	-2.475268
H	-1.774430	-1.315729	-2.474397
O	2.908950	-0.378389	-0.936807
H	3.174932	-0.155394	-0.012391
H	-1.741247	0.243267	-2.373188
H	3.414947	-1.158989	-1.174427
O	-2.395435	2.011908	0.538808
H	-2.928287	1.369854	1.014533
O	-2.708574	1.491096	-2.071224
H	-2.543996	2.295543	-2.565848
O	3.267312	0.055776	1.691143
H	2.567650	-0.552485	1.964094

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	1.509974
B1	F2	1.391691
B1	F4	1.410136
B1	F3	1.371940
O5	H6	1.016506
O5	H7	1.038361
H8	O19	0.986669
H9	O17	0.966751
H10	O21	0.960631
O11	H15	0.998517
O11	H12	0.960756
O13	H14	0.987430
O13	H16	0.960121
O17	H18	0.960458
O19	H20	0.958579
O21	H22	0.966442

Total SCF energy

	Value	Units
Total Energy	-781.69099198	Eh
Nuclear Repulsion	670.95682011	Eh
Electronic Energy	-1452.64781209	Eh
One Electron Energy	-2420.86608592	Eh
Two Electron Energy	968.21827383	Eh
Potential Energy	-1558.70103654	Eh
Kinetic Energy	777.01004456	Eh
Virial Ratio	2.00602431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71290	-0.57983	0.13307
y	5.68607	-5.42601	0.26006
z	-10.35822	9.53946	-0.81876
μ [Debye]			2.20963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69099198	Eh
Dispersion correction	-0.00798026	Eh
Final Single Point Energy	-781.6228496	Eh
Nuclear Repulsion	670.95682011	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.032884	-0.615428	0.803233
F	0.768967	-1.363952	1.657711
F	-1.359129	-0.957976	0.886044
F	0.141253	0.754288	1.084435
O	0.433417	-0.894141	-0.605034
H	1.404383	-0.677671	-0.816348
H	-0.224742	-0.724621	-1.390604
H	-2.632459	1.732426	-1.114592
H	-1.486982	1.770015	0.762796
H	2.912445	0.928265	1.893241
O	-1.169102	-0.568680	-2.476573
H	-1.772359	-1.316064	-2.479606
O	2.906913	-0.376852	-0.936380
H	3.173688	-0.157876	-0.011375
H	-1.742119	0.242586	-2.371235
H	3.414276	-1.154343	-1.179452
O	-2.396274	2.013469	0.543153
H	-2.925257	1.366755	1.016701
O	-2.706974	1.490310	-2.067589
H	-2.539755	2.292346	-2.564966
O	3.265254	0.057777	1.691980
H	2.562591	-0.545933	1.967030

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	1.509415
B1	F2	1.390462
B1	F4	1.409085
B1	F3	1.372269
O5	H6	1.016999
O5	H7	1.038764
H8	O19	0.986091
H9	O17	0.966605
H10	O21	0.960588
O11	H15	0.998798
O11	H12	0.960474
O13	H14	0.987296
O13	H16	0.959684
O17	H18	0.960370
O19	H20	0.958440
O21	H22	0.966361

Total SCF energy

	Value	Units
Total Energy	-781.69103625	Eh
Nuclear Repulsion	671.08937211	Eh
Electronic Energy	-1452.78040836	Eh
One Electron Energy	-2421.12960469	Eh
Two Electron Energy	968.34919633	Eh
Potential Energy	-1558.70779594	Eh
Kinetic Energy	777.01675969	Eh
Virial Ratio	2.00601567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73187	-0.58654	0.14533
y	5.69338	-5.43035	0.26303
z	-10.35486	9.52615	-0.82871
μ [Debye]			2.24063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69103625	Eh
Dispersion correction	-0.00798117	Eh
Final Single Point Energy	-781.62288245	Eh
Nuclear Repulsion	671.08937211	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.036139	-0.618036	0.800262
F	0.759745	-1.363455	1.660928
F	-1.366135	-0.950355	0.881833
F	0.145993	0.751926	1.071536
O	0.429458	-0.913020	-0.605052
H	1.399233	-0.689573	-0.816192
H	-0.225050	-0.734877	-1.392404
H	-2.631770	1.730462	-1.107414
H	-1.484286	1.781457	0.765273
H	2.915610	0.936270	1.888158
O	-1.165344	-0.568247	-2.480213
H	-1.768254	-1.315920	-2.493071
O	2.900493	-0.375445	-0.936456
H	3.166172	-0.155275	-0.011594
H	-1.738501	0.242545	-2.366822
H	3.418405	-1.144548	-1.185579
O	-2.397166	2.016865	0.551552
H	-2.916878	1.359843	1.022450
O	-2.699982	1.488302	-2.060968
H	-2.526726	2.289658	-2.557503
O	3.261798	0.061537	1.692604
H	2.554494	-0.535394	1.971241

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	1.509538
B1	F2	1.389182
B1	F4	1.408388
B1	F3	1.373310
O5	H6	1.017336
O5	H7	1.039249
H8	O19	0.986184
H9	O17	0.966666
H10	O21	0.960857
O11	H15	0.999375
O11	H12	0.960563
O13	H14	0.987132
O13	H16	0.960112
O17	H18	0.961001
O19	H20	0.958507
O21	H22	0.966563

Total SCF energy

	Value	Units
Total Energy	-781.69108196	Eh
Nuclear Repulsion	671.26903143	Eh
Electronic Energy	-1452.96011339	Eh
One Electron Energy	-2421.49713162	Eh
Two Electron Energy	968.53701822	Eh
Potential Energy	-1558.70468965	Eh
Kinetic Energy	777.01360768	Eh
Virial Ratio	2.00601981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77574	-0.61081	0.16493
y	5.70251	-5.42733	0.27519
z	-10.33046	9.49558	-0.83487
μ [Debye]			2.27337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69108196	Eh
Dispersion correction	-0.00798258	Eh
Final Single Point Energy	-781.62293263	Eh
Nuclear Repulsion	671.26903143	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.036867	-0.621609	0.799908
F	0.757530	-1.368643	1.660172
F	-1.367533	-0.952503	0.880512
F	0.147472	0.748002	1.071946
O	0.428417	-0.914863	-0.605722
H	1.397813	-0.692567	-0.817218
H	-0.225640	-0.736824	-1.393005
H	-2.626279	1.732050	-1.106558
H	-1.482470	1.782248	0.768355
H	2.914632	0.942797	1.888046
O	-1.164279	-0.567577	-2.481940
H	-1.766171	-1.316060	-2.496873
O	2.898610	-0.376129	-0.937094
H	3.164298	-0.155623	-0.012576
H	-1.738660	0.242168	-2.366386
H	3.417054	-1.144349	-1.186398
O	-2.394787	2.018173	0.554407
H	-2.914590	1.362330	1.025688
O	-2.698800	1.487933	-2.058829
H	-2.524282	2.287504	-2.557715
O	3.258595	0.067311	1.692134
H	2.551117	-0.529041	1.971718

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	1.509398
B1	F2	1.388949
B1	F4	1.408481
B1	F3	1.373557
O5	H6	1.016796
O5	H7	1.038895
H8	O19	0.985734
H9	O17	0.966311
H10	O21	0.960816
O11	H15	0.999476
O11	H12	0.960585
O13	H14	0.986887
O13	H16	0.959739
O17	H18	0.960433
O19	H20	0.958466
O21	H22	0.966606

Total SCF energy

	Value	Units
Total Energy	-781.69103314	Eh
Nuclear Repulsion	671.28235830	Eh
Electronic Energy	-1452.97339144	Eh
One Electron Energy	-2421.52559400	Eh
Two Electron Energy	968.55220257	Eh
Potential Energy	-1558.70810123	Eh
Kinetic Energy	777.01706809	Eh
Virial Ratio	2.00601527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78536	-0.61541	0.16995
y	5.73240	-5.45339	0.27901
z	-10.32763	9.49055	-0.83708
μ [Debye]			2.28398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69103314	Eh
Dispersion correction	-0.00798141	Eh
Final Single Point Energy	-781.62293923	Eh
Nuclear Repulsion	671.2823583	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.037743	-0.624611	0.799733
F	0.757035	-1.373114	1.658878
F	-1.367927	-0.956407	0.880805
F	0.146756	0.745095	1.073401
O	0.427990	-0.915301	-0.606455
H	1.397021	-0.692980	-0.817637
H	-0.226590	-0.738111	-1.393044
H	-2.625655	1.732253	-1.105129
H	-1.479640	1.782938	0.768308
H	2.910198	0.947353	1.886529
O	-1.163842	-0.567977	-2.483020
H	-1.766090	-1.316129	-2.499576
O	2.897882	-0.377759	-0.937609
H	3.163232	-0.154060	-0.013868
H	-1.737979	0.241658	-2.366648
H	3.417200	-1.146090	-1.184048
O	-2.392022	2.020595	0.556181
H	-2.911732	1.363898	1.026828
O	-2.697230	1.488402	-2.057645
H	-2.522254	2.288105	-2.556193
O	3.255910	0.072590	1.691102
H	2.550670	-0.525611	1.971677

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	1.509560
B1	F2	1.389266
B1	F4	1.408910
B1	F3	1.373336
O5	H6	1.016388
O5	H7	1.038554
H8	O19	0.985836
H9	O17	0.966395
H10	O21	0.960687
O11	H15	0.999342
O11	H12	0.960577
O13	H14	0.986787
O13	H16	0.959560
O17	H18	0.960655
O19	H20	0.958484
O21	H22	0.966401

Total SCF energy

	Value	Units
Total Energy	-781.69099120	Eh
Nuclear Repulsion	671.23573978	Eh
Electronic Energy	-1452.92673098	Eh
One Electron Energy	-2421.43119492	Eh
Two Electron Energy	968.50446394	Eh
Potential Energy	-1558.70790816	Eh
Kinetic Energy	777.01691696	Eh
Virial Ratio	2.00601541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79003	-0.61993	0.17010
y	5.75980	-5.47934	0.28046
z	-10.32782	9.48961	-0.83822
μ [Debye]			2.28789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6909912	Eh
Dispersion correction	-0.0079804	Eh
Final Single Point Energy	-781.62294194	Eh
Nuclear Repulsion	671.23573978	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF75_orca
B	-0.037743	-0.624611	0.799733
F	0.757035	-1.373114	1.658878
F	-1.367927	-0.956407	0.880805
F	0.146756	0.745095	1.073401
O	0.427990	-0.915301	-0.606455
H	1.397021	-0.692980	-0.817637
H	-0.226590	-0.738111	-1.393044
H	-2.625655	1.732253	-1.105129
H	-1.479640	1.782938	0.768308
H	2.910198	0.947353	1.886529
O	-1.163842	-0.567977	-2.483020
H	-1.766090	-1.316129	-2.499576
O	2.897882	-0.377759	-0.937609
H	3.163232	-0.154060	-0.013868
H	-1.737979	0.241658	-2.366648
H	3.417200	-1.146090	-1.184048
O	-2.392022	2.020595	0.556181
H	-2.911732	1.363898	1.026828
O	-2.697230	1.488402	-2.057645
H	-2.522254	2.288105	-2.556193
O	3.255910	0.072590	1.691102
H	2.550670	-0.525611	1.971677

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	1.509560
B1	F2	1.389266
B1	F4	1.408910
B1	F3	1.373336
O5	H6	1.016388
O5	H7	1.038554
H8	O19	0.985836
H9	O17	0.966395
H10	O21	0.960687
O11	H15	0.999342
O11	H12	0.960577
O13	H14	0.986787
O13	H16	0.959560
O17	H18	0.960655
O19	H20	0.958484
O21	H22	0.966401

Total SCF energy

	Value	Units
Total Energy	-781.69099581	Eh
Nuclear Repulsion	671.23573978	Eh
Electronic Energy	-1452.92673558	Eh
One Electron Energy	-2421.43153253	Eh
Two Electron Energy	968.50479695	Eh
Potential Energy	-1558.70819704	Eh
Kinetic Energy	777.01720123	Eh
Virial Ratio	2.00601505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79003	-0.61992	0.17011
y	5.75980	-5.47930	0.28050
z	-10.32782	9.48963	-0.83819
μ [Debye]			2.28787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69099581	Eh
Dispersion correction	-0.0079804	Eh
Final Single Point Energy	-781.62294654	Eh
Nuclear Repulsion	671.23573978	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