/6H2O/6Agua-BF3/acidity/gas CONF5

Title:	/6H2O/6Agua-BF3/acidity/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498574
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.653392	0.561989	0.072827
F	-0.767717	1.440774	0.710324
F	-2.950417	0.727191	0.558083
F	-1.647569	0.846962	-1.313990
O	-1.187171	-0.812444	0.317105
H	-1.928843	-1.411857	0.229872
H	-0.125543	-1.444423	1.763769
H	1.828733	-1.593349	-0.513279
H	2.240356	-1.079355	1.542492
O	1.089147	0.646701	-2.447939
H	1.178267	-0.286507	-2.176803
O	2.096420	1.618129	-0.030630
H	1.231734	1.713895	0.384304
H	0.167775	0.847312	-2.243764
H	1.866773	1.378109	-0.951011
O	1.118911	-1.857522	-1.132166
H	0.305791	-1.536514	-0.711305
O	0.499237	-2.018126	2.240630
H	0.696865	-2.700234	1.595836
O	2.869900	-0.881852	0.836688
H	2.695227	0.052068	0.593260

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394647
B1	F4	1.415805
B1	F2	1.401102
B1	O5	1.471768
O5	H6	0.957592
H7	O18	0.973078
H8	O16	0.978088
H9	O20	0.966174
O10	H11	0.975876
O10	H14	0.964810
O12	H13	0.963859
O12	H15	0.978493
O16	H17	0.970224
O18	H19	0.959212
O20	H21	0.980803

Total SCF energy

	Value	Units
Total Energy	-781.18151471	Eh
Nuclear Repulsion	662.51654613	Eh
Electronic Energy	-1443.69806085	Eh
One Electron Energy	-2417.82759109	Eh
Two Electron Energy	974.12953024	Eh
Potential Energy	-1557.76462829	Eh
Kinetic Energy	776.58311358	Eh
Virial Ratio	2.00592133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.07434	-16.96429	-0.88995
y	-9.12486	8.30897	-0.81589
z	-0.31418	0.47174	0.15756
μ [Debye]			3.09486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18151471	Eh
Dispersion correction	-0.00839772	Eh
Final Single Point Energy	-781.11309906	Eh
Nuclear Repulsion	662.51654613	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.654009	0.563354	0.071904
F	-0.767376	1.443618	0.706927
F	-2.949587	0.726521	0.562055
F	-1.653116	0.847094	-1.315045
O	-1.185278	-0.810270	0.315846
H	-1.926070	-1.412391	0.227112
H	-0.125669	-1.444486	1.764727
H	1.827809	-1.601252	-0.509078
H	2.240034	-1.080826	1.542803
O	1.088452	0.649373	-2.448785
H	1.178806	-0.284277	-2.179926
O	2.096651	1.618078	-0.029779
H	1.231099	1.711380	0.384090
H	0.166557	0.848122	-2.244644
H	1.868403	1.376961	-0.950153
O	1.119969	-1.853801	-1.135204
H	0.306067	-1.539413	-0.711125
O	0.499689	-2.017220	2.242305
H	0.699574	-2.700109	1.598174
O	2.868677	-0.882008	0.836407
H	2.693800	0.052498	0.595680

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394774
B1	F4	1.415675
B1	F2	1.401512
B1	O5	1.471754
O5	H6	0.958747
H7	O18	0.973231
H8	O16	0.978188
H9	O20	0.966290
O10	H11	0.975782
O10	H14	0.964917
O12	H13	0.963936
O12	H15	0.978429
O16	H17	0.970113
O18	H19	0.959790
O20	H21	0.980731

Total SCF energy

	Value	Units
Total Energy	-781.18146996	Eh
Nuclear Repulsion	662.42352138	Eh
Electronic Energy	-1443.60499134	Eh
One Electron Energy	-2417.65004417	Eh
Two Electron Energy	974.04505283	Eh
Potential Energy	-1557.75901334	Eh
Kinetic Energy	776.57754338	Eh
Virial Ratio	2.00592848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.08427	-16.97125	-0.88698
y	-9.14764	8.31293	-0.83471
z	-0.30666	0.46944	0.16279
μ [Debye]			3.12338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18146996	Eh
Dispersion correction	-0.00839474	Eh
Final Single Point Energy	-781.11308559	Eh
Nuclear Repulsion	662.42352138	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.655037	0.564817	0.070669
F	-0.765922	1.447731	0.700040
F	-2.947580	0.725841	0.570243
F	-1.663760	0.846361	-1.316418
O	-1.182129	-0.807600	0.314036
H	-1.921075	-1.413702	0.221825
H	-0.124448	-1.443731	1.765743
H	1.830168	-1.597400	-0.513668
H	2.235981	-1.080202	1.546400
O	1.087472	0.650161	-2.450558
H	1.178410	-0.282772	-2.179465
O	2.096719	1.615017	-0.027735
H	1.230010	1.707533	0.384171
H	0.165757	0.849440	-2.245637
H	1.869695	1.376165	-0.948920
O	1.121162	-1.856981	-1.135401
H	0.308933	-1.534818	-0.714474
O	0.500002	-2.016136	2.245329
H	0.701944	-2.701368	1.603345
O	2.865500	-0.885743	0.839456
H	2.692680	0.048334	0.595312

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.395052
B1	F4	1.415399
B1	F2	1.402202
B1	O5	1.471869
O5	H6	0.960158
H7	O18	0.973441
H8	O16	0.978071
H9	O20	0.966374
O10	H11	0.975769
O10	H14	0.965020
O12	H13	0.964059
O12	H15	0.978352
O16	H17	0.969889
O18	H19	0.960451
O20	H21	0.980802

Total SCF energy

	Value	Units
Total Energy	-781.18139376	Eh
Nuclear Repulsion	662.25435189	Eh
Electronic Energy	-1443.43574565	Eh
One Electron Energy	-2417.30694648	Eh
Two Electron Energy	973.87120083	Eh
Potential Energy	-1557.75331233	Eh
Kinetic Energy	776.57191857	Eh
Virial Ratio	2.00593567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.10403	-16.98296	-0.87893
y	-9.14941	8.32380	-0.82561
z	-0.31046	0.46429	0.15383
μ [Debye]			3.08995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18139376	Eh
Dispersion correction	-0.00839443	Eh
Final Single Point Energy	-781.11307423	Eh
Nuclear Repulsion	662.25435189	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.655016	0.564880	0.070309
F	-0.763594	1.448953	0.695200
F	-2.945593	0.727015	0.574642
F	-1.668574	0.845139	-1.316778
O	-1.180293	-0.807070	0.313292
H	-1.917571	-1.413920	0.218244
H	-0.123749	-1.443159	1.765990
H	1.831232	-1.597079	-0.514010
H	2.234648	-1.082366	1.546671
O	1.086541	0.651024	-2.450898
H	1.177020	-0.282311	-2.181217
O	2.096136	1.612844	-0.026536
H	1.229170	1.706758	0.384632
H	0.164597	0.850178	-2.247413
H	1.869057	1.378287	-0.948673
O	1.122464	-1.856181	-1.136258
H	0.310214	-1.534660	-0.714717
O	0.498610	-2.016062	2.247471
H	0.702078	-2.701300	1.606461
O	2.865280	-0.887012	0.840936
H	2.691824	0.046990	0.596947

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.395073
B1	F4	1.415182
B1	F2	1.402393
B1	O5	1.471954
O5	H6	0.959625
H7	O18	0.973331
H8	O16	0.978099
H9	O20	0.966396
O10	H11	0.975719
O10	H14	0.964909
O12	H13	0.964110
O12	H15	0.978222
O16	H17	0.969960
O18	H19	0.960127
O20	H21	0.980804

Total SCF energy

	Value	Units
Total Energy	-781.18137129	Eh
Nuclear Repulsion	662.25603849	Eh
Electronic Energy	-1443.43740978	Eh
One Electron Energy	-2417.31084833	Eh
Two Electron Energy	973.87343855	Eh
Potential Energy	-1557.75459350	Eh
Kinetic Energy	776.57322221	Eh
Virial Ratio	2.00593395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.10525	-16.98341	-0.87816
y	-9.15078	8.32627	-0.82450
z	-0.31201	0.46058	0.14858
μ [Debye]			3.08496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18137129	Eh
Dispersion correction	-0.0083942	Eh
Final Single Point Energy	-781.11306644	Eh
Nuclear Repulsion	662.25603849	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.653783	0.564789	0.069443
F	-0.756136	1.451703	0.682226
F	-2.938934	0.729893	0.586064
F	-1.680395	0.840618	-1.317833
O	-1.175158	-0.805947	0.312142
H	-1.907705	-1.414424	0.207364
H	-0.127479	-1.444921	1.769100
H	1.834025	-1.598495	-0.514489
H	2.232916	-1.086522	1.548471
O	1.081341	0.654955	-2.455053
H	1.175807	-0.277334	-2.183294
O	2.094602	1.610655	-0.024437
H	1.226408	1.701798	0.385103
H	0.159573	0.852143	-2.250795
H	1.869418	1.375086	-0.946387
O	1.125441	-1.851946	-1.139506
H	0.313699	-1.532729	-0.714715
O	0.499215	-2.012371	2.250708
H	0.698444	-2.702501	1.615069
O	2.864310	-0.888767	0.844039
H	2.688875	0.045264	0.601090

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394908
B1	F4	1.414682
B1	F2	1.402815
B1	O5	1.472040
O5	H6	0.958044
H7	O18	0.972981
H8	O16	0.978251
H9	O20	0.966432
O10	H11	0.975674
O10	H14	0.964500
O12	H13	0.964257
O12	H15	0.977851
O16	H17	0.970192
O18	H19	0.959171
O20	H21	0.980926

Total SCF energy

	Value	Units
Total Energy	-781.18136228	Eh
Nuclear Repulsion	662.36531280	Eh
Electronic Energy	-1443.54667509	Eh
One Electron Energy	-2417.52850904	Eh
Two Electron Energy	973.98183395	Eh
Potential Energy	-1557.76109722	Eh
Kinetic Energy	776.57973494	Eh
Virial Ratio	2.00592551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.09525	-16.98071	-0.88546
y	-9.16710	8.32286	-0.84424
z	-0.30332	0.45749	0.15417
μ [Debye]			3.13430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18136228	Eh
Dispersion correction	-0.00839668	Eh
Final Single Point Energy	-781.11303388	Eh
Nuclear Repulsion	662.3653128	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.652709	0.564363	0.070045
F	-0.754913	1.450461	0.683366
F	-2.937564	0.729036	0.586585
F	-1.679689	0.839309	-1.317399
O	-1.175507	-0.806638	0.313299
H	-1.908040	-1.415344	0.204285
H	-0.123904	-1.441397	1.767986
H	1.834648	-1.598716	-0.514196
H	2.231986	-1.085357	1.548363
O	1.080754	0.654568	-2.455754
H	1.173972	-0.277939	-2.184374
O	2.094549	1.610214	-0.024857
H	1.226446	1.701491	0.384801
H	0.159273	0.853004	-2.251044
H	1.869109	1.376485	-0.947196
O	1.125682	-1.850543	-1.139364
H	0.314534	-1.530310	-0.714302
O	0.494245	-2.015269	2.253335
H	0.696825	-2.702977	1.615668
O	2.864496	-0.888713	0.844597
H	2.690293	0.045220	0.600476

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394555
B1	F4	1.414682
B1	F2	1.402630
B1	O5	1.471916
O5	H6	0.958651
H7	O18	0.973140
H8	O16	0.978205
H9	O20	0.966449
O10	H11	0.975657
O10	H14	0.964578
O12	H13	0.964238
O12	H15	0.977835
O16	H17	0.970148
O18	H19	0.959479
O20	H21	0.980904

Total SCF energy

	Value	Units
Total Energy	-781.18136034	Eh
Nuclear Repulsion	662.38085291	Eh
Electronic Energy	-1443.56221325	Eh
One Electron Energy	-2417.55458006	Eh
Two Electron Energy	973.99236681	Eh
Potential Energy	-1557.76093476	Eh
Kinetic Energy	776.57957442	Eh
Virial Ratio	2.00592571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.09290	-16.97025	-0.87735
y	-9.15298	8.31960	-0.83338
z	-0.31503	0.45970	0.14467
μ [Debye]			3.09764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18136034	Eh
Dispersion correction	-0.0083975	Eh
Final Single Point Energy	-781.1130413	Eh
Nuclear Repulsion	662.38085291	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.651763	0.563949	0.071295
F	-0.755539	1.447645	0.689422
F	-2.938127	0.727951	0.583464
F	-1.674301	0.840584	-1.316072
O	-1.176868	-0.807745	0.314314
H	-1.910650	-1.416190	0.203779
H	-0.129091	-1.444319	1.769050
H	1.834389	-1.596010	-0.515017
H	2.232961	-1.083691	1.548677
O	1.082126	0.652747	-2.454640
H	1.172595	-0.280633	-2.185187
O	2.095258	1.609782	-0.026353
H	1.227812	1.704003	0.383865
H	0.160435	0.852503	-2.251085
H	1.868511	1.380734	-0.949672
O	1.124827	-1.850535	-1.138098
H	0.313769	-1.530269	-0.713122
O	0.497015	-2.012700	2.251022
H	0.694377	-2.704331	1.614969
O	2.864897	-0.888224	0.844166
H	2.691856	0.045698	0.599562

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394255
B1	F4	1.414858
B1	F2	1.402219
B1	O5	1.471777
O5	H6	0.959614
H7	O18	0.973326
H8	O16	0.978004
H9	O20	0.966378
O10	H11	0.975699
O10	H14	0.964806
O12	H13	0.964167
O12	H15	0.977955
O16	H17	0.970046
O18	H19	0.960140
O20	H21	0.980808

Total SCF energy

	Value	Units
Total Energy	-781.18143891	Eh
Nuclear Repulsion	662.50537344	Eh
Electronic Energy	-1443.68681235	Eh
One Electron Energy	-2417.82331505	Eh
Two Electron Energy	974.13650270	Eh
Potential Energy	-1557.75925636	Eh
Kinetic Energy	776.57781745	Eh
Virial Ratio	2.00592809

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.07555	-16.96307	-0.88752
y	-9.14492	8.31505	-0.82987
z	-0.32730	0.47118	0.14389
μ [Debye]			3.11002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18143891	Eh
Dispersion correction	-0.00839717	Eh
Final Single Point Energy	-781.11306052	Eh
Nuclear Repulsion	662.50537344	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.652291	0.563672	0.071616
F	-0.755142	1.447337	0.688576
F	-2.938261	0.728939	0.584812
F	-1.675608	0.840969	-1.315633
O	-1.176762	-0.808089	0.313809
H	-1.909942	-1.416430	0.202719
H	-0.128779	-1.444130	1.768568
H	1.834460	-1.595321	-0.515144
H	2.232585	-1.084814	1.547616
O	1.081235	0.653626	-2.456046
H	1.174786	-0.278615	-2.183395
O	2.095695	1.611387	-0.027229
H	1.228011	1.702669	0.383209
H	0.159631	0.851784	-2.250951
H	1.869705	1.377273	-0.949397
O	1.125022	-1.850077	-1.138379
H	0.313809	-1.530745	-0.712913
O	0.494699	-2.013711	2.252459
H	0.695696	-2.703319	1.615795
O	2.865431	-0.887526	0.844405
H	2.690508	0.046069	0.599851

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394418
B1	F4	1.414884
B1	F2	1.402277
B1	O5	1.471908
O5	H6	0.959152
H7	O18	0.973292
H8	O16	0.978072
H9	O20	0.966397
O10	H11	0.975789
O10	H14	0.964720
O12	H13	0.964193
O12	H15	0.977893
O16	H17	0.970083
O18	H19	0.959844
O20	H21	0.980818

Total SCF energy

	Value	Units
Total Energy	-781.18139443	Eh
Nuclear Repulsion	662.41554252	Eh
Electronic Energy	-1443.59693695	Eh
One Electron Energy	-2417.62801727	Eh
Two Electron Energy	974.03108032	Eh
Potential Energy	-1557.75991713	Eh
Kinetic Energy	776.57852270	Eh
Virial Ratio	2.00592712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.08226	-16.96604	-0.88378
y	-9.15054	8.31419	-0.83635
z	-0.32827	0.47347	0.14520
μ [Debye]			3.11475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18139443	Eh
Dispersion correction	-0.00839718	Eh
Final Single Point Energy	-781.11306123	Eh
Nuclear Repulsion	662.41554252	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF5_orca
B	-1.652291	0.563672	0.071616
F	-0.755142	1.447337	0.688576
F	-2.938261	0.728939	0.584812
F	-1.675608	0.840969	-1.315633
O	-1.176762	-0.808089	0.313809
H	-1.909942	-1.416430	0.202719
H	-0.128779	-1.444130	1.768568
H	1.834460	-1.595321	-0.515144
H	2.232585	-1.084814	1.547616
O	1.081235	0.653626	-2.456046
H	1.174786	-0.278615	-2.183395
O	2.095695	1.611387	-0.027229
H	1.228011	1.702669	0.383209
H	0.159631	0.851784	-2.250951
H	1.869705	1.377273	-0.949397
O	1.125022	-1.850077	-1.138379
H	0.313809	-1.530745	-0.712913
O	0.494699	-2.013711	2.252459
H	0.695696	-2.703319	1.615795
O	2.865431	-0.887526	0.844405
H	2.690508	0.046069	0.599851

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394418
B1	F4	1.414884
B1	F2	1.402277
B1	O5	1.471908
O5	H6	0.959152
H7	O18	0.973292
H8	O16	0.978072
H9	O20	0.966397
O10	H11	0.975789
O10	H14	0.964720
O12	H13	0.964193
O12	H15	0.977893
O16	H17	0.970083
O18	H19	0.959844
O20	H21	0.980818

Total SCF energy

	Value	Units
Total Energy	-781.18138615	Eh
Nuclear Repulsion	662.41554252	Eh
Electronic Energy	-1443.59692867	Eh
One Electron Energy	-2417.62778922	Eh
Two Electron Energy	974.03086055	Eh
Potential Energy	-1557.75939596	Eh
Kinetic Energy	776.57800980	Eh
Virial Ratio	2.00592777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.08226	-16.96608	-0.88382
y	-9.15054	8.31427	-0.83627
z	-0.32827	0.47347	0.14519
μ [Debye]			3.11468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18138615	Eh
Dispersion correction	-0.00839718	Eh
Final Single Point Energy	-781.11305295	Eh
Nuclear Repulsion	662.41554252	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