/9H2O/9Agua-BF3/gas CONF6

Title:	/9H2O/9Agua-BF3/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498104
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/gas CONF6_orca
B	1.351562	-1.314091	-0.852576
F	1.005388	-1.077913	0.496046
F	2.640160	-0.812321	-1.060350
F	1.247566	-2.647986	-1.144950
O	0.420329	-0.563683	-1.761943
H	0.227051	0.457400	-1.582885
H	-0.446578	-1.049139	-1.970890
H	1.618855	3.422917	1.071931
H	3.253842	0.403197	0.166245
H	-0.139939	2.063362	1.957657
O	-1.789900	-1.792411	-2.131554
H	-2.371129	-1.536083	-1.382079
O	-0.111168	1.810409	-1.320679
H	0.436557	2.150889	-0.592524
H	-1.604166	-2.729382	-2.032999
H	-1.044516	1.889860	-1.000215
O	3.349670	0.926759	0.979013
H	3.286448	0.270093	1.677195
O	1.274633	2.527619	1.044809
H	2.065645	1.920466	1.051016
O	-0.993024	1.783590	2.352852
H	-1.060808	2.216801	3.205189
O	-1.427830	-0.960898	1.984233
H	-0.595599	-1.238178	1.579657
H	-1.276871	-0.031246	2.233403
O	-3.142263	-0.889228	0.030200
H	-2.525480	-0.974714	0.813869
H	-3.999086	-1.220902	0.305186
O	-2.534842	1.911999	-0.167809
H	-2.262381	2.027933	0.751804
H	-2.909629	1.017727	-0.203929

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	F2	1.412231
B1	F4	1.369516
B1	F3	1.398366
B1	O5	1.502417
O5	H7	1.015310
O5	H6	1.054528
H8	O19	0.959574
H9	O17	0.971541
H10	O21	0.980921
O11	H15	0.960273
O11	H12	0.982468
O13	H14	0.972697
O13	H16	0.990024
O17	H18	0.960555
O19	H20	0.997183
O21	H22	0.958512
O23	H24	0.966010
O23	H25	0.974232
O26	H28	0.959047
O26	H27	1.000933
O29	H30	0.966108
O29	H31	0.970305

Total SCF energy

	Value	Units
Total Energy	-1010.56103839	Eh
Nuclear Repulsion	1091.59479029	Eh
Electronic Energy	-2102.15582867	Eh
One Electron Energy	-3576.06396623	Eh
Two Electron Energy	1473.90813756	Eh
Potential Energy	-2014.99639165	Eh
Kinetic Energy	1004.43535327	Eh
Virial Ratio	2.00609864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50586	14.53991	-0.96595
y	14.66237	-13.66040	1.00197
z	9.05740	-6.72963	2.32777
μ [Debye]			6.89362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56103839	Eh
Dispersion correction	-0.01323869	Eh
Final Single Point Energy	-1010.46317055	Eh
Nuclear Repulsion	1091.59479029	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF6_orca
B	1.351461	-1.314391	-0.852385
F	1.005349	-1.078572	0.496334
F	2.639967	-0.812634	-1.060189
F	1.247194	-2.648085	-1.145247
O	0.420106	-0.563758	-1.761292
H	0.227148	0.457260	-1.581667
H	-0.446799	-1.049211	-1.970597
H	1.618470	3.422880	1.072504
H	3.252414	0.403612	0.165679
H	-0.140039	2.062911	1.957956
O	-1.789684	-1.792811	-2.131473
H	-2.371054	-1.536167	-1.382173
O	-0.110896	1.810490	-1.320869
H	0.437131	2.150686	-0.592793
H	-1.603835	-2.729692	-2.032571
H	-1.044091	1.890284	-1.000065
O	3.349729	0.927197	0.978280
H	3.288029	0.270720	1.676740
O	1.274286	2.527535	1.045442
H	2.065351	1.920372	1.050649
O	-0.993470	1.783622	2.352774
H	-1.061105	2.216323	3.205295
O	-1.427713	-0.961029	1.983868
H	-0.595523	-1.238030	1.579147
H	-1.276941	-0.031346	2.233163
O	-3.142085	-0.889179	0.029947
H	-2.525228	-0.974714	0.813593
H	-3.999081	-1.220240	0.305216
O	-2.534584	1.912217	-0.168056
H	-2.262239	2.028471	0.751563
H	-2.909769	1.018129	-0.203842

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	F2	1.412249
B1	F4	1.369445
B1	F3	1.398281
B1	O5	1.502326
O5	H7	1.015380
O5	H6	1.054503
H8	O19	0.959603
H9	O17	0.971562
H10	O21	0.980932
O11	H15	0.960243
O11	H12	0.982501
O13	H14	0.972708
O13	H16	0.990018
O17	H18	0.960529
O19	H20	0.997225
O21	H22	0.958435
O23	H24	0.965955
O23	H25	0.974264
O26	H28	0.959071
O26	H27	1.000964
O29	H30	0.966119
O29	H31	0.970277

Total SCF energy

	Value	Units
Total Energy	-1010.56104180	Eh
Nuclear Repulsion	1091.61813440	Eh
Electronic Energy	-2102.17917620	Eh
One Electron Energy	-3576.10861246	Eh
Two Electron Energy	1473.92943626	Eh
Potential Energy	-2014.99706936	Eh
Kinetic Energy	1004.43602755	Eh
Virial Ratio	2.00609796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50401	14.53864	-0.96537
y	14.66595	-13.66313	1.00282
z	9.05743	-6.72870	2.32873
μ [Debye]			6.89599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5610418	Eh
Dispersion correction	-0.0132396	Eh
Final Single Point Energy	-1010.46316486	Eh
Nuclear Repulsion	1091.6181344	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF6_orca
B	1.351320	-1.314341	-0.852152
F	1.005346	-1.078241	0.496569
F	2.639781	-0.812553	-1.060113
F	1.247133	-2.648104	-1.144667
O	0.419899	-0.563939	-1.761129
H	0.227014	0.457211	-1.582087
H	-0.446935	-1.049561	-1.970464
H	1.618222	3.422788	1.072830
H	3.252983	0.403629	0.165221
H	-0.140349	2.063425	1.957902
O	-1.789751	-1.792884	-2.131325
H	-2.370929	-1.536424	-1.381811
O	-0.110777	1.810462	-1.320798
H	0.437076	2.150678	-0.592617
H	-1.603892	-2.729804	-2.032778
H	-1.044036	1.890181	-1.000134
O	3.349662	0.927307	0.977855
H	3.287854	0.270909	1.676375
O	1.274183	2.527393	1.045519
H	2.065343	1.920354	1.050964
O	-0.993264	1.783070	2.353097
H	-1.061414	2.216263	3.205330
O	-1.427640	-0.961205	1.983559
H	-0.595437	-1.238220	1.578847
H	-1.276794	-0.031589	2.233036
O	-3.142133	-0.888795	0.029871
H	-2.525192	-0.974472	0.813451
H	-3.998970	-1.220332	0.305057
O	-2.534461	1.912700	-0.167935
H	-2.261988	2.028437	0.751710
H	-2.909357	1.018507	-0.204253

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	F2	1.412264
B1	F4	1.369432
B1	F3	1.398274
B1	O5	1.502294
O5	H7	1.015407
O5	H6	1.054518
H8	O19	0.959605
H9	O17	0.971576
H10	O21	0.980939
O11	H15	0.960247
O11	H12	0.982502
O13	H14	0.972696
O13	H16	0.990027
O17	H18	0.960525
O19	H20	0.997226
O21	H22	0.958437
O23	H24	0.965966
O23	H25	0.974258
O26	H28	0.959069
O26	H27	1.000977
O29	H30	0.966118
O29	H31	0.970282

Total SCF energy

	Value	Units
Total Energy	-1010.56105376	Eh
Nuclear Repulsion	1091.64623442	Eh
Electronic Energy	-2102.20728818	Eh
One Electron Energy	-3576.16623684	Eh
Two Electron Energy	1473.95894866	Eh
Potential Energy	-2014.99731669	Eh
Kinetic Energy	1004.43626293	Eh
Virial Ratio	2.00609774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50302	14.53794	-0.96508
y	14.66500	-13.66252	1.00249
z	9.05413	-6.72688	2.32724
μ [Debye]			6.89217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56105376	Eh
Dispersion correction	-0.01324012	Eh
Final Single Point Energy	-1010.46317183	Eh
Nuclear Repulsion	1091.64623442	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF6_orca
B	1.351153	-1.314396	-0.851913
F	1.005377	-1.078249	0.496865
F	2.639611	-0.812578	-1.059919
F	1.247110	-2.648226	-1.144254
O	0.419682	-0.564106	-1.760912
H	0.226849	0.457164	-1.582498
H	-0.447102	-1.049855	-1.970304
H	1.617767	3.422737	1.073185
H	3.253291	0.403724	0.164660
H	-0.140092	2.062069	1.958202
O	-1.789660	-1.793211	-2.131245
H	-2.371136	-1.536412	-1.382072
O	-0.110558	1.810450	-1.320575
H	0.436950	2.150857	-0.592247
H	-1.603834	-2.730110	-2.032276
H	-1.043957	1.890155	-1.000289
O	3.349683	0.927626	0.977181
H	3.287920	0.271377	1.675846
O	1.274042	2.527237	1.045863
H	2.065422	1.920501	1.051437
O	-0.993930	1.783530	2.352728
H	-1.061130	2.215648	3.205629
O	-1.427594	-0.961089	1.983262
H	-0.595294	-1.238244	1.578733
H	-1.276743	-0.031455	2.232619
O	-3.141982	-0.888700	0.029638
H	-2.525105	-0.974296	0.813299
H	-3.998869	-1.220071	0.304829
O	-2.534215	1.912985	-0.168029
H	-2.262044	2.029009	0.751668
H	-2.909112	1.018783	-0.204177

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	F2	1.412278
B1	F4	1.369449
B1	F3	1.398289
B1	O5	1.502282
O5	H7	1.015437
O5	H6	1.054518
H8	O19	0.959590
H9	O17	0.971574
H10	O21	0.980956
O11	H15	0.960263
O11	H12	0.982507
O13	H14	0.972679
O13	H16	0.990035
O17	H18	0.960526
O19	H20	0.997217
O21	H22	0.958479
O23	H24	0.966013
O23	H25	0.974246
O26	H28	0.959058
O26	H27	1.000994
O29	H30	0.966117
O29	H31	0.970284

Total SCF energy

	Value	Units
Total Energy	-1010.56105462	Eh
Nuclear Repulsion	1091.67017390	Eh
Electronic Energy	-2102.23122853	Eh
One Electron Energy	-3576.21490704	Eh
Two Electron Energy	1473.98367852	Eh
Potential Energy	-2014.99713250	Eh
Kinetic Energy	1004.43607788	Eh
Virial Ratio	2.00609793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50171	14.53727	-0.96445
y	14.66448	-13.66334	1.00114
z	9.05240	-6.72447	2.32794
μ [Debye]			6.89185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56105462	Eh
Dispersion correction	-0.01324075	Eh
Final Single Point Energy	-1010.46316616	Eh
Nuclear Repulsion	1091.6701739	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF6_orca
B	1.351132	-1.314619	-0.851846
F	1.005450	-1.078767	0.497016
F	2.639619	-0.812841	-1.059807
F	1.246981	-2.648378	-1.144498
O	0.419622	-0.564108	-1.760598
H	0.226889	0.457094	-1.581796
H	-0.447208	-1.049782	-1.970098
H	1.617896	3.422674	1.073321
H	3.252560	0.404013	0.164404
H	-0.140455	2.062808	1.958174
O	-1.789576	-1.793371	-2.131194
H	-2.371131	-1.536547	-1.382080
O	-0.110477	1.810498	-1.320600
H	0.437188	2.150912	-0.592387
H	-1.603702	-2.730254	-2.032154
H	-1.043802	1.890448	-1.000172
O	3.349797	0.927894	0.976834
H	3.288645	0.271621	1.675533
O	1.273963	2.527259	1.046116
H	2.065212	1.920334	1.051222
O	-0.993697	1.782930	2.353029
H	-1.061713	2.215728	3.205523
O	-1.427575	-0.961306	1.983111
H	-0.595228	-1.238179	1.578468
H	-1.276931	-0.031689	2.232659
O	-3.141890	-0.888651	0.029468
H	-2.525002	-0.974364	0.813124
H	-3.998887	-1.219670	0.304739
O	-2.534090	1.913058	-0.168085
H	-2.261829	2.029140	0.751580
H	-2.909261	1.018971	-0.204068

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	F2	1.412286
B1	F4	1.369455
B1	F3	1.398295
B1	O5	1.502268
O5	H7	1.015462
O5	H6	1.054500
H8	O19	0.959582
H9	O17	0.971570
H10	O21	0.980951
O11	H15	0.960264
O11	H12	0.982515
O13	H14	0.972683
O13	H16	0.990031
O17	H18	0.960528
O19	H20	0.997226
O21	H22	0.958481
O23	H24	0.966021
O23	H25	0.974246
O26	H28	0.959058
O26	H27	1.001007
O29	H30	0.966118
O29	H31	0.970278

Total SCF energy

	Value	Units
Total Energy	-1010.56105151	Eh
Nuclear Repulsion	1091.66750770	Eh
Electronic Energy	-2102.22855921	Eh
One Electron Energy	-3576.20869609	Eh
Two Electron Energy	1473.98013688	Eh
Potential Energy	-2014.99700727	Eh
Kinetic Energy	1004.43595576	Eh
Virial Ratio	2.00609805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50262	14.53672	-0.96591
y	14.66865	-13.66506	1.00359
z	9.05189	-6.72443	2.32746
μ [Debye]			6.89442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56105151	Eh
Dispersion correction	-0.01324085	Eh
Final Single Point Energy	-1010.46316291	Eh
Nuclear Repulsion	1091.6675077	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF6_orca
B	1.351114	-1.314724	-0.851612
F	1.005582	-1.078684	0.497271
F	2.639582	-0.812987	-1.059877
F	1.246797	-2.648490	-1.144140
O	0.419496	-0.564249	-1.760233
H	0.226904	0.456963	-1.581341
H	-0.447343	-1.049954	-1.969772
H	1.617424	3.422752	1.073992
H	3.252412	0.404117	0.164060
H	-0.140580	2.062568	1.958260
O	-1.789685	-1.793340	-2.131037
H	-2.370857	-1.536868	-1.381495
O	-0.110448	1.810495	-1.320703
H	0.437446	2.150540	-0.592471
H	-1.603731	-2.730252	-2.032494
H	-1.043680	1.890591	-1.000011
O	3.349734	0.928104	0.976433
H	3.289254	0.271831	1.675186
O	1.273798	2.527219	1.046285
H	2.065291	1.920576	1.050755
O	-0.994024	1.783084	2.352973
H	-1.061520	2.215137	3.205857
O	-1.427645	-0.961237	1.982829
H	-0.595345	-1.238164	1.578162
H	-1.276879	-0.031664	2.232509
O	-3.142086	-0.888121	0.029375
H	-2.524848	-0.974246	0.812742
H	-3.998823	-1.219803	0.304675
O	-2.534199	1.913522	-0.168075
H	-2.261706	2.028858	0.751623
H	-2.908936	1.019284	-0.204787

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	F2	1.412300
B1	F4	1.369447
B1	F3	1.398308
B1	O5	1.502237
O5	H7	1.015493
O5	H6	1.054499
H8	O19	0.959597
H9	O17	0.971588
H10	O21	0.980957
O11	H15	0.960257
O11	H12	0.982523
O13	H14	0.972697
O13	H16	0.990041
O17	H18	0.960525
O19	H20	0.997245
O21	H22	0.958455
O23	H24	0.966006
O23	H25	0.974257
O26	H28	0.959063
O26	H27	1.001032
O29	H30	0.966126
O29	H31	0.970277

Total SCF energy

	Value	Units
Total Energy	-1010.56105825	Eh
Nuclear Repulsion	1091.67492558	Eh
Electronic Energy	-2102.23598383	Eh
One Electron Energy	-3576.22172588	Eh
Two Electron Energy	1473.98574205	Eh
Potential Energy	-2014.99698019	Eh
Kinetic Energy	1004.43592194	Eh
Virial Ratio	2.00609809

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50028	14.53713	-0.96315
y	14.66710	-13.66651	1.00059
z	9.05019	-6.72263	2.32756
μ [Debye]			6.88934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56105825	Eh
Dispersion correction	-0.01324153	Eh
Final Single Point Energy	-1010.46316514	Eh
Nuclear Repulsion	1091.67492558	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF6_orca
B	1.351114	-1.314724	-0.851612
F	1.005582	-1.078684	0.497271
F	2.639582	-0.812987	-1.059877
F	1.246797	-2.648490	-1.144140
O	0.419496	-0.564249	-1.760233
H	0.226904	0.456963	-1.581341
H	-0.447343	-1.049954	-1.969772
H	1.617424	3.422752	1.073992
H	3.252412	0.404117	0.164060
H	-0.140580	2.062568	1.958260
O	-1.789685	-1.793340	-2.131037
H	-2.370857	-1.536868	-1.381495
O	-0.110448	1.810495	-1.320703
H	0.437446	2.150540	-0.592471
H	-1.603731	-2.730252	-2.032494
H	-1.043680	1.890591	-1.000011
O	3.349734	0.928104	0.976433
H	3.289254	0.271831	1.675186
O	1.273798	2.527219	1.046285
H	2.065291	1.920576	1.050755
O	-0.994024	1.783084	2.352973
H	-1.061520	2.215137	3.205857
O	-1.427645	-0.961237	1.982829
H	-0.595345	-1.238164	1.578162
H	-1.276879	-0.031664	2.232509
O	-3.142086	-0.888121	0.029375
H	-2.524848	-0.974246	0.812742
H	-3.998823	-1.219803	0.304675
O	-2.534199	1.913522	-0.168075
H	-2.261706	2.028858	0.751623
H	-2.908936	1.019284	-0.204787

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	F2	1.412300
B1	F4	1.369447
B1	F3	1.398308
B1	O5	1.502237
O5	H7	1.015493
O5	H6	1.054499
H8	O19	0.959597
H9	O17	0.971588
H10	O21	0.980957
O11	H15	0.960257
O11	H12	0.982523
O13	H14	0.972697
O13	H16	0.990041
O17	H18	0.960525
O19	H20	0.997245
O21	H22	0.958455
O23	H24	0.966006
O23	H25	0.974257
O26	H28	0.959063
O26	H27	1.001032
O29	H30	0.966126
O29	H31	0.970277

Total SCF energy

	Value	Units
Total Energy	-1010.56106283	Eh
Nuclear Repulsion	1091.67492558	Eh
Electronic Energy	-2102.23598841	Eh
One Electron Energy	-3576.22190781	Eh
Two Electron Energy	1473.98591941	Eh
Potential Energy	-2014.99706132	Eh
Kinetic Energy	1004.43599849	Eh
Virial Ratio	2.00609801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50028	14.53695	-0.96333
y	14.66710	-13.66637	1.00074
z	9.05019	-6.72261	2.32759
μ [Debye]			6.88970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56106283	Eh
Dispersion correction	-0.01324153	Eh
Final Single Point Energy	-1010.46316971	Eh
Nuclear Repulsion	1091.67492558	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