/9H2O/7H2O-OH-H3O-BF3/gas CONF94

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF94_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497764
Program:	Orca 5.0.4 - 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/7H2O-OH-H3O-BF3/gas CONF94_orca
B	1.366423	-0.838515	0.725219
F	2.413696	-1.243329	-0.143614
F	1.899969	-0.423198	1.941872
F	0.680194	0.209005	0.114967
O	0.423825	-1.954257	0.909808
H	0.863786	-2.705531	1.315970
H	0.476712	2.702367	0.831988
H	-0.266462	-1.770512	-2.227556
O	-0.457861	2.833649	1.014571
H	-1.190558	2.297697	-0.197757
O	1.523043	-0.761611	-2.683971
H	2.125215	-1.096919	-3.350501
H	-0.613274	2.276518	1.821031
H	1.944580	-0.909936	-1.818112
O	-0.931802	-2.159636	-1.646046
H	-0.452011	-2.306269	-0.816463
O	0.276765	1.675792	-2.813021
H	0.731090	0.809106	-2.773973
H	0.964794	2.339248	-2.736781
O	-0.639845	1.168763	3.094273
H	-1.191638	0.424874	2.797493
H	0.250111	0.803324	3.123733
O	-2.595779	-0.282602	-0.671874
H	-2.527978	-0.514069	0.273620
H	-2.056310	-0.972778	-1.134823
O	-1.621315	1.935301	-1.057756
H	-0.898931	1.843186	-1.753645
H	-2.056375	0.968648	-0.882190
O	-1.887950	-1.068276	1.922359
H	-2.375133	-1.732634	2.413345
H	-1.045517	-1.483427	1.618585

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	1.419692
B1	O5	1.472224
B1	F4	1.393060
B1	F3	1.391907
O5	H6	0.960701
H7	O9	0.961248
H8	O15	0.965530
O9	H13	0.992434
H10	O26	1.027852
O11	H14	0.974374
O11	H12	0.958804
O15	H16	0.969489
O17	H18	0.979327
O17	H19	0.958838
O20	H21	0.972587
O20	H22	0.962515
O23	H24	0.975773
O23	H25	0.990803
O26	H27	1.007266
O26	H28	1.074485
O29	H31	0.987078
O29	H30	0.959055

Total SCF energy

	Value	Units
Total Energy	-1010.56029725	Eh
Nuclear Repulsion	1116.55419493	Eh
Electronic Energy	-2127.11449218	Eh
One Electron Energy	-3626.15189863	Eh
Two Electron Energy	1499.03740645	Eh
Potential Energy	-2014.97330721	Eh
Kinetic Energy	1004.41300996	Eh
Virial Ratio	2.00612028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06439	13.98059	0.91621
y	3.71407	-4.67664	-0.96257
z	-6.20167	5.71489	-0.48678
μ [Debye]			3.59729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56029725	Eh
Dispersion correction	-0.01377549	Eh
Final Single Point Energy	-1010.46200711	Eh
Nuclear Repulsion	1116.55419493	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF94_orca
B	1.366318	-0.838669	0.725318
F	2.413741	-1.243382	-0.143393
F	1.899677	-0.423655	1.942170
F	0.680332	0.209035	0.115143
O	0.423640	-1.954396	0.909550
H	0.863497	-2.705742	1.315703
H	0.476470	2.703625	0.831841
H	-0.266335	-1.769866	-2.227299
O	-0.458207	2.833695	1.014764
H	-1.190410	2.296895	-0.197410
O	1.523273	-0.761606	-2.683963
H	2.125577	-1.096958	-3.350346
H	-0.612604	2.276375	1.821282
H	1.944480	-0.910202	-1.817982
O	-0.931706	-2.159747	-1.646344
H	-0.452320	-2.306252	-0.816508
O	0.276550	1.675332	-2.813019
H	0.731976	0.809320	-2.772652
H	0.963828	2.339790	-2.738565
O	-0.639537	1.168568	3.094530
H	-1.191803	0.425152	2.797426
H	0.250350	0.802887	3.122622
O	-2.595761	-0.282673	-0.671933
H	-2.527759	-0.513804	0.273623
H	-2.056354	-0.972994	-1.134753
O	-1.621301	1.935265	-1.057638
H	-0.898929	1.843418	-1.753583
H	-2.056662	0.968611	-0.882717
O	-1.888164	-1.068315	1.922311
H	-2.375079	-1.732694	2.413510
H	-1.045316	-1.483033	1.619053

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	1.419699
B1	O5	1.472219
B1	F4	1.393045
B1	F3	1.391919
O5	H6	0.960706
H7	O9	0.961249
H8	O15	0.965523
O9	H13	0.992429
H10	O26	1.027830
O11	H14	0.974381
O11	H12	0.958800
O15	H16	0.969486
O17	H18	0.979295
O17	H19	0.958853
O20	H21	0.972592
O20	H22	0.962502
O23	H24	0.975767
O23	H25	0.990810
O26	H27	1.007272
O26	H28	1.074503
O29	H31	0.987091
O29	H30	0.959042

Total SCF energy

	Value	Units
Total Energy	-1010.56029587	Eh
Nuclear Repulsion	1116.54627052	Eh
Electronic Energy	-2127.10656639	Eh
One Electron Energy	-3626.13388652	Eh
Two Electron Energy	1499.02732013	Eh
Potential Energy	-2014.97329543	Eh
Kinetic Energy	1004.41299956	Eh
Virial Ratio	2.00612029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06330	13.98038	0.91708
y	3.71762	-4.67743	-0.95981
z	-6.20378	5.71615	-0.48763
μ [Debye]			3.59470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56029587	Eh
Dispersion correction	-0.01377555	Eh
Final Single Point Energy	-1010.46200287	Eh
Nuclear Repulsion	1116.54627052	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF94_orca
B	1.366294	-0.838685	0.725354
F	2.413736	-1.243366	-0.143338
F	1.899609	-0.423553	1.942188
F	0.680204	0.208928	0.115125
O	0.423671	-1.954449	0.909643
H	0.863566	-2.705762	1.315807
H	0.476538	2.703348	0.831848
H	-0.266361	-1.770204	-2.227515
O	-0.458104	2.833797	1.014651
H	-1.190563	2.297743	-0.197749
O	1.523325	-0.761419	-2.683853
H	2.125551	-1.096949	-3.350223
H	-0.612931	2.276293	1.820966
H	1.944610	-0.909840	-1.817888
O	-0.931735	-2.159599	-1.646226
H	-0.452096	-2.306288	-0.816570
O	0.276567	1.675637	-2.813013
H	0.731289	0.809172	-2.773823
H	0.964346	2.339462	-2.737744
O	-0.639399	1.168662	3.094228
H	-1.191538	0.424956	2.797645
H	0.250488	0.803011	3.123006
O	-2.595762	-0.282653	-0.671862
H	-2.527957	-0.514131	0.273627
H	-2.056368	-0.972882	-1.134826
O	-1.621347	1.935238	-1.057680
H	-0.898999	1.843200	-1.753618
H	-2.056224	0.968517	-0.881992
O	-1.888059	-1.068246	1.922448
H	-2.375221	-1.732529	2.413547
H	-1.045669	-1.483431	1.618582

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	1.419693
B1	O5	1.472219
B1	F4	1.393051
B1	F3	1.391921
O5	H6	0.960702
H7	O9	0.961244
H8	O15	0.965530
O9	H13	0.992434
H10	O26	1.027845
O11	H14	0.974374
O11	H12	0.958804
O15	H16	0.969485
O17	H18	0.979321
O17	H19	0.958837
O20	H21	0.972583
O20	H22	0.962511
O23	H24	0.975771
O23	H25	0.990807
O26	H27	1.007267
O26	H28	1.074492
O29	H31	0.987084
O29	H30	0.959050

Total SCF energy

	Value	Units
Total Energy	-1010.56030610	Eh
Nuclear Repulsion	1116.55212847	Eh
Electronic Energy	-2127.11243457	Eh
One Electron Energy	-3626.14793301	Eh
Two Electron Energy	1499.03549844	Eh
Potential Energy	-2014.97354508	Eh
Kinetic Energy	1004.41323897	Eh
Virial Ratio	2.00612006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06333	13.97977	0.91644
y	3.71610	-4.67794	-0.96185
z	-6.20416	5.71632	-0.48784
μ [Debye]			3.59734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5603061	Eh
Dispersion correction	-0.0137754	Eh
Final Single Point Energy	-1010.46201488	Eh
Nuclear Repulsion	1116.55212847	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF94_orca
B	1.366211	-0.838791	0.725460
F	2.413666	-1.243480	-0.143205
F	1.899531	-0.423674	1.942304
F	0.680123	0.208821	0.115242
O	0.423556	-1.954531	0.909714
H	0.863436	-2.705885	1.315818
H	0.476586	2.703628	0.831948
H	-0.266350	-1.770164	-2.227558
O	-0.458110	2.833816	1.014629
H	-1.190502	2.297256	-0.197577
O	1.523409	-0.761364	-2.683636
H	2.125651	-1.096631	-3.350130
H	-0.612880	2.276566	1.821144
H	1.944818	-0.909858	-1.817755
O	-0.931701	-2.159570	-1.646245
H	-0.452014	-2.306311	-0.816621
O	0.276424	1.675554	-2.813194
H	0.731441	0.809256	-2.773523
H	0.963948	2.339687	-2.738393
O	-0.639058	1.168595	3.094087
H	-1.191334	0.425033	2.797421
H	0.250760	0.802756	3.122819
O	-2.595803	-0.282677	-0.671882
H	-2.527882	-0.514010	0.273638
H	-2.056316	-0.972844	-1.134820
O	-1.621341	1.935226	-1.057676
H	-0.898997	1.843165	-1.753611
H	-2.056630	0.968595	-0.882428
O	-1.888162	-1.068267	1.922384
H	-2.375333	-1.732475	2.413581
H	-1.045684	-1.483443	1.618803

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	1.419688
B1	O5	1.472217
B1	F4	1.393045
B1	F3	1.391927
O5	H6	0.960702
H7	O9	0.961238
H8	O15	0.965533
O9	H13	0.992445
H10	O26	1.027842
O11	H14	0.974364
O11	H12	0.958808
O15	H16	0.969489
O17	H18	0.979330
O17	H19	0.958831
O20	H21	0.972576
O20	H22	0.962517
O23	H24	0.975775
O23	H25	0.990802
O26	H27	1.007264
O26	H28	1.074506
O29	H31	0.987067
O29	H30	0.959053

Total SCF energy

	Value	Units
Total Energy	-1010.56029711	Eh
Nuclear Repulsion	1116.55590437	Eh
Electronic Energy	-2127.11620148	Eh
One Electron Energy	-3626.15611878	Eh
Two Electron Energy	1499.03991730	Eh
Potential Energy	-2014.97333368	Eh
Kinetic Energy	1004.41303657	Eh
Virial Ratio	2.00612025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06257	13.97922	0.91665
y	3.71768	-4.67858	-0.96091
z	-6.20520	5.71733	-0.48786
μ [Debye]			3.59608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56029711	Eh
Dispersion correction	-0.01377534	Eh
Final Single Point Energy	-1010.46200382	Eh
Nuclear Repulsion	1116.55590437	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF94_orca
B	1.366053	-0.839021	0.725651
F	2.413617	-1.243658	-0.142890
F	1.899259	-0.424088	1.942631
F	0.680108	0.208697	0.115479
O	0.423323	-1.954731	0.909685
H	0.863116	-2.706151	1.315759
H	0.476403	2.704531	0.831835
H	-0.266147	-1.769648	-2.227331
O	-0.458355	2.833948	1.014753
H	-1.190642	2.297783	-0.197714
O	1.523842	-0.761013	-2.683440
H	2.126119	-1.096618	-3.349727
H	-0.612659	2.276127	1.820969
H	1.944864	-0.909767	-1.817411
O	-0.931616	-2.159590	-1.646524
H	-0.452330	-2.306292	-0.816656
O	0.276114	1.675389	-2.813427
H	0.731668	0.809400	-2.773276
H	0.963243	2.340043	-2.739587
O	-0.638409	1.168415	3.094167
H	-1.190989	0.425101	2.797455
H	0.251419	0.802498	3.121754
O	-2.595769	-0.282766	-0.671927
H	-2.528074	-0.514267	0.273569
H	-2.056364	-0.972983	-1.134897
O	-1.621361	1.935140	-1.057628
H	-0.899051	1.843139	-1.753604
H	-2.056187	0.968382	-0.881920
O	-1.888380	-1.068230	1.922411
H	-2.375475	-1.732419	2.413702
H	-1.045878	-1.483370	1.618868

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	1.419678
B1	O5	1.472215
B1	F4	1.393034
B1	F3	1.391948
O5	H6	0.960701
H7	O9	0.961239
H8	O15	0.965526
O9	H13	0.992451
H10	O26	1.027853
O11	H14	0.974368
O11	H12	0.958805
O15	H16	0.969493
O17	H18	0.979326
O17	H19	0.958834
O20	H21	0.972573
O20	H22	0.962523
O23	H24	0.975776
O23	H25	0.990807
O26	H27	1.007263
O26	H28	1.074508
O29	H31	0.987061
O29	H30	0.959049

Total SCF energy

	Value	Units
Total Energy	-1010.56030386	Eh
Nuclear Repulsion	1116.54651919	Eh
Electronic Energy	-2127.10682305	Eh
One Electron Energy	-3626.13581437	Eh
Two Electron Energy	1499.02899132	Eh
Potential Energy	-2014.97332126	Eh
Kinetic Energy	1004.41301741	Eh
Virial Ratio	2.00612028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06155	13.97828	0.91673
y	3.72068	-4.68027	-0.95959
z	-6.20800	5.71915	-0.48885
μ [Debye]			3.59480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56030386	Eh
Dispersion correction	-0.01377527	Eh
Final Single Point Energy	-1010.46200959	Eh
Nuclear Repulsion	1116.54651919	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF94_orca
B	1.366029	-0.839034	0.725657
F	2.413619	-1.243620	-0.142880
F	1.899206	-0.424056	1.942638
F	0.680044	0.208654	0.115467
O	0.423355	-1.954791	0.909706
H	0.863172	-2.706176	1.315818
H	0.476408	2.704576	0.831659
H	-0.266193	-1.769868	-2.227485
O	-0.458322	2.834033	1.014689
H	-1.190479	2.297206	-0.197523
O	1.523778	-0.761002	-2.683470
H	2.126181	-1.096608	-3.349638
H	-0.612430	2.276360	1.821041
H	1.944802	-0.909406	-1.817371
O	-0.931622	-2.159508	-1.646431
H	-0.452135	-2.306285	-0.816699
O	0.276127	1.675526	-2.813392
H	0.731275	0.809297	-2.773858
H	0.963576	2.339791	-2.739051
O	-0.638476	1.168469	3.093993
H	-1.190932	0.424957	2.797547
H	0.251362	0.802615	3.122070
O	-2.595802	-0.282745	-0.671884
H	-2.527882	-0.514051	0.273643
H	-2.056381	-0.972970	-1.134826
O	-1.621356	1.935156	-1.057593
H	-0.899094	1.843227	-1.753631
H	-2.056528	0.968463	-0.882348
O	-1.888358	-1.068266	1.922470
H	-2.375510	-1.732457	2.413699
H	-1.045972	-1.483508	1.618711

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	1.419680
B1	O5	1.472217
B1	F4	1.393039
B1	F3	1.391951
O5	H6	0.960700
H7	O9	0.961238
H8	O15	0.965525
O9	H13	0.992447
H10	O26	1.027840
O11	H14	0.974378
O11	H12	0.958802
O15	H16	0.969488
O17	H18	0.979324
O17	H19	0.958833
O20	H21	0.972573
O20	H22	0.962522
O23	H24	0.975775
O23	H25	0.990808
O26	H27	1.007265
O26	H28	1.074514
O29	H31	0.987071
O29	H30	0.959048

Total SCF energy

	Value	Units
Total Energy	-1010.56030375	Eh
Nuclear Repulsion	1116.54788850	Eh
Electronic Energy	-2127.10819225	Eh
One Electron Energy	-3626.13941307	Eh
Two Electron Energy	1499.03122082	Eh
Potential Energy	-2014.97336153	Eh
Kinetic Energy	1004.41305778	Eh
Virial Ratio	2.00612024

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06104	13.97800	0.91697
y	3.72008	-4.68047	-0.96039
z	-6.20807	5.71927	-0.48879
μ [Debye]			3.59652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56030375	Eh
Dispersion correction	-0.01377518	Eh
Final Single Point Energy	-1010.46201028	Eh
Nuclear Repulsion	1116.5478885	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF94_orca
B	1.366029	-0.839034	0.725657
F	2.413619	-1.243620	-0.142880
F	1.899206	-0.424056	1.942638
F	0.680044	0.208654	0.115467
O	0.423355	-1.954791	0.909706
H	0.863172	-2.706176	1.315818
H	0.476408	2.704576	0.831659
H	-0.266193	-1.769868	-2.227485
O	-0.458322	2.834033	1.014689
H	-1.190479	2.297206	-0.197523
O	1.523778	-0.761002	-2.683470
H	2.126181	-1.096608	-3.349638
H	-0.612430	2.276360	1.821041
H	1.944802	-0.909406	-1.817371
O	-0.931622	-2.159508	-1.646431
H	-0.452135	-2.306285	-0.816699
O	0.276127	1.675526	-2.813392
H	0.731275	0.809297	-2.773858
H	0.963576	2.339791	-2.739051
O	-0.638476	1.168469	3.093993
H	-1.190932	0.424957	2.797547
H	0.251362	0.802615	3.122070
O	-2.595802	-0.282745	-0.671884
H	-2.527882	-0.514051	0.273643
H	-2.056381	-0.972970	-1.134826
O	-1.621356	1.935156	-1.057593
H	-0.899094	1.843227	-1.753631
H	-2.056528	0.968463	-0.882348
O	-1.888358	-1.068266	1.922470
H	-2.375510	-1.732457	2.413699
H	-1.045972	-1.483508	1.618711

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	1.419680
B1	O5	1.472217
B1	F4	1.393039
B1	F3	1.391951
O5	H6	0.960700
H7	O9	0.961238
H8	O15	0.965525
O9	H13	0.992447
H10	O26	1.027840
O11	H14	0.974378
O11	H12	0.958802
O15	H16	0.969488
O17	H18	0.979324
O17	H19	0.958833
O20	H21	0.972573
O20	H22	0.962522
O23	H24	0.975775
O23	H25	0.990808
O26	H27	1.007265
O26	H28	1.074514
O29	H31	0.987071
O29	H30	0.959048

Total SCF energy

	Value	Units
Total Energy	-1010.56030186	Eh
Nuclear Repulsion	1116.54788850	Eh
Electronic Energy	-2127.10819036	Eh
One Electron Energy	-3626.13932420	Eh
Two Electron Energy	1499.03113384	Eh
Potential Energy	-2014.97330738	Eh
Kinetic Energy	1004.41300552	Eh
Virial Ratio	2.00612029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06104	13.97798	0.91694
y	3.72008	-4.68044	-0.96036
z	-6.20807	5.71932	-0.48874
μ [Debye]			3.59639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56030186	Eh
Dispersion correction	-0.01377518	Eh
Final Single Point Energy	-1010.46200839	Eh
Nuclear Repulsion	1116.5478885	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