/8H2O/8h2O-BF3/water CONF81

Title:	/8H2O/8h2O-BF3/water CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495955
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF81_orca
B	0.293495	-1.657213	0.414765
F	0.871100	-2.903157	0.611715
F	0.018650	-1.473976	-0.944539
F	-0.869487	-1.523524	1.162550
O	1.258729	-0.615405	0.901101
H	2.218163	-0.656959	0.531695
H	0.940784	0.382376	0.771390
H	-3.614079	1.882452	-1.285297
H	-1.940825	0.993357	2.041308
O	0.564479	1.739835	0.542403
H	0.304693	1.767601	-0.413420
O	3.630605	-0.479058	0.012146
H	3.687879	0.507233	0.003426
H	-0.292951	1.865249	1.025510
H	3.613224	-0.732156	-0.919388
O	-2.863802	1.404267	-0.916765
H	-3.074915	0.446062	-1.021366
O	-1.899483	1.854997	1.616648
H	-2.347387	1.721098	0.754495
O	-0.350677	1.667354	-1.998179
H	-0.116991	0.763476	-2.230894
H	-1.289520	1.607640	-1.719291
O	3.501355	2.232902	0.076020
H	3.943883	2.492494	0.892321
H	2.558620	2.296228	0.287090
O	-3.274084	-1.253068	-1.164298
H	-2.400741	-1.518863	-1.474083
H	-3.303129	-1.573443	-0.256635

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	1.398865
B1	O5	1.501187
B1	F2	1.387369
B1	F4	1.389094
O5	H7	1.055216
O5	H6	1.028932
H8	O16	0.963012
H9	O18	0.961493
O10	H11	0.990887
O10	H14	0.992123
O12	H15	0.965462
O12	H13	0.987991
O16	H17	0.986746
O18	H19	0.980742
O20	H22	0.981209
O20	H21	0.962165
O23	H25	0.968148
O23	H24	0.964140
O26	H27	0.964024
O26	H28	0.962983

Solvation input


CPCM Dielectric	-0.07792632Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30908498	Eh
Nuclear Repulsion	924.50300162	Eh
Electronic Energy	-1858.81208660	Eh
One Electron Energy	-3136.63333137	Eh
Two Electron Energy	1277.82124477	Eh
Potential Energy	-1862.81553346	Eh
Kinetic Energy	928.50644848	Eh
Virial Ratio	2.00624943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90633	0.94716	-0.95918
y	19.00679	-17.44855	1.55823
z	-4.04963	3.22967	-0.81996
μ [Debye]			5.09657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30908498	Eh
Dispersion correction	-0.0112906	Eh
Final Single Point Energy	-934.22788616	Eh
CPCM Dielectric	-0.07792632	Eh
Nuclear Repulsion	924.50300162	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF81_orca
B	0.296601	-1.657993	0.416345
F	0.880631	-2.900961	0.607876
F	0.013920	-1.470680	-0.940859
F	-0.864377	-1.532034	1.168698
O	1.258685	-0.613560	0.902085
H	2.215872	-0.653651	0.528770
H	0.938040	0.383348	0.769655
H	-3.615818	1.883711	-1.284707
H	-1.944288	0.988462	2.038718
O	0.564721	1.741908	0.542018
H	0.305122	1.766436	-0.413724
O	3.628842	-0.477831	0.014241
H	3.680085	0.508455	-0.004998
H	-0.292657	1.867873	1.024620
H	3.618383	-0.741214	-0.913279
O	-2.863703	1.406908	-0.919042
H	-3.077126	0.448666	-1.013201
O	-1.897704	1.853489	1.618752
H	-2.345762	1.727532	0.755714
O	-0.349419	1.664470	-1.998245
H	-0.121180	0.758690	-2.231488
H	-1.288503	1.610876	-1.720699
O	3.501654	2.232238	0.077576
H	3.943137	2.494362	0.892206
H	2.559026	2.292783	0.288869
O	-3.270543	-1.251100	-1.170358
H	-2.397288	-1.523557	-1.472958
H	-3.308742	-1.569823	-0.262167

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	1.398927
B1	O5	1.500796
B1	F2	1.386631
B1	F4	1.389162
O5	H7	1.055546
O5	H6	1.028192
H8	O16	0.962668
H9	O18	0.962711
O10	H11	0.990675
O10	H14	0.991902
O12	H15	0.964248
O12	H13	0.987804
O16	H17	0.986227
O18	H19	0.980538
O20	H22	0.980705
O20	H21	0.962773
O23	H25	0.967914
O23	H24	0.962932
O26	H27	0.963522
O26	H28	0.963252

Solvation input


CPCM Dielectric	-0.07792990Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30914650	Eh
Nuclear Repulsion	924.54675077	Eh
Electronic Energy	-1858.85589726	Eh
One Electron Energy	-3136.72109930	Eh
Two Electron Energy	1277.86520204	Eh
Potential Energy	-1862.82359136	Eh
Kinetic Energy	928.51444486	Eh
Virial Ratio	2.00624083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.95091	0.96705	-0.98386
y	19.00893	-17.45518	1.55375
z	-4.06665	3.24469	-0.82196
μ [Debye]			5.12015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3091465	Eh
Dispersion correction	-0.01129001	Eh
Final Single Point Energy	-934.22791459	Eh
CPCM Dielectric	-0.0779299	Eh
Nuclear Repulsion	924.54675077	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF81_orca
B	0.302575	-1.658827	0.417500
F	0.900816	-2.895168	0.599324
F	0.010890	-1.463948	-0.937111
F	-0.857902	-1.550755	1.174430
O	1.256970	-0.609861	0.906794
H	2.214024	-0.649604	0.534995
H	0.935718	0.386861	0.770911
H	-3.620459	1.890003	-1.281446
H	-1.945216	0.982209	2.037284
O	0.563943	1.745271	0.539675
H	0.302758	1.765373	-0.415614
O	3.624111	-0.478164	0.015790
H	3.677248	0.507966	-0.007417
H	-0.292361	1.869726	1.024065
H	3.623288	-0.748995	-0.908350
O	-2.866539	1.413842	-0.919701
H	-3.073118	0.455972	-1.023098
O	-1.895244	1.850958	1.622701
H	-2.345409	1.732064	0.760551
O	-0.349167	1.658504	-1.999580
H	-0.128343	0.749753	-2.230881
H	-1.288384	1.613409	-1.723140
O	3.499108	2.227836	0.076117
H	3.942230	2.495430	0.886882
H	2.557187	2.287738	0.289733
O	-3.266701	-1.247590	-1.177168
H	-2.391320	-1.529079	-1.464404
H	-3.323062	-1.563103	-0.268416

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	1.399296
B1	O5	1.500203
B1	F2	1.385457
B1	F4	1.389723
O5	H7	1.055993
O5	H6	1.027505
H8	O16	0.962281
H9	O18	0.963899
O10	H11	0.990555
O10	H14	0.991655
O12	H15	0.963008
O12	H13	0.987833
O16	H17	0.985333
O18	H19	0.979840
O20	H22	0.980092
O20	H21	0.963375
O23	H25	0.967696
O23	H24	0.961927
O26	H27	0.963344
O26	H28	0.963616

Solvation input


CPCM Dielectric	-0.07781069Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30919077	Eh
Nuclear Repulsion	924.58648355	Eh
Electronic Energy	-1858.89567432	Eh
One Electron Energy	-3136.81660853	Eh
Two Electron Energy	1277.92093421	Eh
Potential Energy	-1862.83061727	Eh
Kinetic Energy	928.52142650	Eh
Virial Ratio	2.00623331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02098	1.02092	-1.00005
y	19.02101	-17.46140	1.55961
z	-4.06768	3.25483	-0.81285
μ [Debye]			5.14248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30919077	Eh
Dispersion correction	-0.01128792	Eh
Final Single Point Energy	-934.22792662	Eh
CPCM Dielectric	-0.07781069	Eh
Nuclear Repulsion	924.58648355	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF81_orca
B	0.307762	-1.659996	0.416716
F	0.921535	-2.889586	0.589124
F	0.011254	-1.459276	-0.936391
F	-0.854133	-1.571667	1.175336
O	1.253641	-0.605827	0.910525
H	2.211825	-0.645794	0.540849
H	0.932470	0.390505	0.771603
H	-3.624878	1.895891	-1.279872
H	-1.941350	0.978452	2.037040
O	0.562694	1.748515	0.537031
H	0.300640	1.765878	-0.418219
O	3.621773	-0.478811	0.021688
H	3.676529	0.507309	-0.006507
H	-0.292625	1.874285	1.022868
H	3.626609	-0.757496	-0.900315
O	-2.868763	1.420735	-0.921344
H	-3.073883	0.462698	-1.023559
O	-1.893898	1.848659	1.625830
H	-2.345648	1.731216	0.764844
O	-0.349375	1.652988	-2.001823
H	-0.132967	0.742072	-2.228186
H	-1.289146	1.613838	-1.727031
O	3.496539	2.224141	0.072623
H	3.942042	2.495021	0.881328
H	2.554966	2.284548	0.288167
O	-3.264051	-1.244515	-1.183492
H	-2.383918	-1.529128	-1.453724
H	-3.337981	-1.556823	-0.274682

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	1.399680
B1	O5	1.499936
B1	F2	1.385039
B1	F4	1.390434
O5	H7	1.055996
O5	H6	1.027801
H8	O16	0.962302
H9	O18	0.963642
O10	H11	0.990695
O10	H14	0.991679
O12	H15	0.963212
O12	H13	0.988041
O16	H17	0.985067
O18	H19	0.979371
O20	H22	0.979905
O20	H21	0.963245
O23	H25	0.967816
O23	H24	0.962212
O26	H27	0.963672
O26	H28	0.963814

Solvation input


CPCM Dielectric	-0.07784737Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30920133	Eh
Nuclear Repulsion	924.47939477	Eh
Electronic Energy	-1858.78859611	Eh
One Electron Energy	-3136.60759512	Eh
Two Electron Energy	1277.81899901	Eh
Potential Energy	-1862.82985101	Eh
Kinetic Energy	928.52064967	Eh
Virial Ratio	2.00623417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08951	1.07399	-1.01553
y	19.04512	-17.47401	1.57111
z	-4.03525	3.24889	-0.78635
μ [Debye]			5.15805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30920133	Eh
Dispersion correction	-0.01128591	Eh
Final Single Point Energy	-934.22791462	Eh
CPCM Dielectric	-0.07784737	Eh
Nuclear Repulsion	924.47939477	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF81_orca
B	0.315029	-1.660876	0.411874
F	0.950494	-2.881220	0.572016
F	0.013777	-1.453227	-0.939623
F	-0.849092	-1.599079	1.170918
O	1.247616	-0.599069	0.913765
H	2.208998	-0.640309	0.550154
H	0.927306	0.396553	0.769982
H	-3.630127	1.903885	-1.276568
H	-1.934128	0.971444	2.035793
O	0.560707	1.753762	0.532562
H	0.296915	1.767595	-0.422482
O	3.620229	-0.480756	0.035699
H	3.674873	0.505428	-0.002268
H	-0.293296	1.879167	1.020866
H	3.629485	-0.771240	-0.883211
O	-2.872277	1.428709	-0.921310
H	-3.074601	0.470995	-1.029668
O	-1.892128	1.844285	1.630902
H	-2.346398	1.730640	0.771007
O	-0.350880	1.645656	-2.005461
H	-0.139678	0.731536	-2.222570
H	-1.291206	1.614500	-1.731383
O	3.493834	2.219209	0.066009
H	3.941985	2.493875	0.872676
H	2.552481	2.280965	0.283319
O	-3.261137	-1.241192	-1.188549
H	-2.372880	-1.524975	-1.433908
H	-3.358217	-1.548409	-0.280107

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	1.400148
B1	O5	1.499682
B1	F2	1.385172
B1	F4	1.391095
O5	H7	1.055715
O5	H6	1.028673
H8	O16	0.962464
H9	O18	0.963095
O10	H11	0.990902
O10	H14	0.991710
O12	H15	0.963775
O12	H13	0.988426
O16	H17	0.984831
O18	H19	0.979130
O20	H22	0.979950
O20	H21	0.962994
O23	H25	0.968082
O23	H24	0.962804
O26	H27	0.964227
O26	H28	0.963885

Solvation input


CPCM Dielectric	-0.07797111Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30922454	Eh
Nuclear Repulsion	924.41176931	Eh
Electronic Energy	-1858.72099385	Eh
One Electron Energy	-3136.45974891	Eh
Two Electron Energy	1277.73875506	Eh
Potential Energy	-1862.82533223	Eh
Kinetic Energy	928.51610770	Eh
Virial Ratio	2.00623911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18779	1.15154	-1.03625
y	19.07589	-17.48546	1.59043
z	-3.95841	3.20818	-0.75022
μ [Debye]			5.18809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30922454	Eh
Dispersion correction	-0.01128863	Eh
Final Single Point Energy	-934.22786783	Eh
CPCM Dielectric	-0.07797111	Eh
Nuclear Repulsion	924.41176931	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF81_orca
B	0.315432	-1.660018	0.407237
F	0.951754	-2.880053	0.566602
F	0.015964	-1.452149	-0.944545
F	-0.849122	-1.598944	1.164244
O	1.245710	-0.597917	0.912314
H	2.209376	-0.640263	0.553761
H	0.926801	0.397987	0.768231
H	-3.630139	1.903939	-1.276292
H	-1.930970	0.970378	2.035668
O	0.559889	1.754853	0.531093
H	0.295725	1.769261	-0.423850
O	3.621389	-0.482430	0.042361
H	3.676613	0.503693	0.003544
H	-0.293969	1.879485	1.019898
H	3.627953	-0.772653	-0.876615
O	-2.872673	1.428490	-0.920391
H	-3.076740	0.470916	-1.027543
O	-1.892526	1.843253	1.631073
H	-2.347159	1.728687	0.771406
O	-0.352428	1.645220	-2.006478
H	-0.139649	0.731052	-2.220963
H	-1.292563	1.613039	-1.731808
O	3.494308	2.218174	0.063495
H	3.941949	2.492855	0.870628
H	2.552780	2.281436	0.279815
O	-3.260866	-1.241537	-1.185727
H	-2.370933	-1.520206	-1.428611
H	-3.358228	-1.548694	-0.278105

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	1.400073
B1	O5	1.499526
B1	F2	1.385203
B1	F4	1.390315
O5	H7	1.055598
O5	H6	1.029080
H8	O16	0.962534
H9	O18	0.962853
O10	H11	0.990912
O10	H14	0.991734
O12	H15	0.963737
O12	H13	0.988431
O16	H17	0.984923
O18	H19	0.979206
O20	H22	0.979966
O20	H21	0.962799
O23	H25	0.968128
O23	H24	0.962962
O26	H27	0.963654
O26	H28	0.963121

Solvation input


CPCM Dielectric	-0.07798174Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30927328	Eh
Nuclear Repulsion	924.58322799	Eh
Electronic Energy	-1858.89250127	Eh
One Electron Energy	-3136.78568197	Eh
Two Electron Energy	1277.89318070	Eh
Potential Energy	-1862.82898669	Eh
Kinetic Energy	928.51971341	Eh
Virial Ratio	2.00623526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19292	1.15932	-1.03360
y	19.07156	-17.47773	1.59383
z	-3.90679	3.17193	-0.73486
μ [Debye]			5.17719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30927328	Eh
Dispersion correction	-0.01129445	Eh
Final Single Point Energy	-934.22787574	Eh
CPCM Dielectric	-0.07798174	Eh
Nuclear Repulsion	924.58322799	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF81_orca
B	0.315432	-1.660018	0.407237
F	0.951754	-2.880053	0.566602
F	0.015964	-1.452149	-0.944545
F	-0.849122	-1.598944	1.164244
O	1.245710	-0.597917	0.912314
H	2.209376	-0.640263	0.553761
H	0.926801	0.397987	0.768231
H	-3.630139	1.903939	-1.276292
H	-1.930970	0.970378	2.035668
O	0.559889	1.754853	0.531093
H	0.295725	1.769261	-0.423850
O	3.621389	-0.482430	0.042361
H	3.676613	0.503693	0.003544
H	-0.293969	1.879485	1.019898
H	3.627953	-0.772653	-0.876615
O	-2.872673	1.428490	-0.920391
H	-3.076740	0.470916	-1.027543
O	-1.892526	1.843253	1.631073
H	-2.347159	1.728687	0.771406
O	-0.352428	1.645220	-2.006478
H	-0.139649	0.731052	-2.220963
H	-1.292563	1.613039	-1.731808
O	3.494308	2.218174	0.063495
H	3.941949	2.492855	0.870628
H	2.552780	2.281436	0.279815
O	-3.260866	-1.241537	-1.185727
H	-2.370933	-1.520206	-1.428611
H	-3.358228	-1.548694	-0.278105

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	1.400073
B1	O5	1.499526
B1	F2	1.385203
B1	F4	1.390315
O5	H7	1.055598
O5	H6	1.029080
H8	O16	0.962534
H9	O18	0.962853
O10	H11	0.990912
O10	H14	0.991734
O12	H15	0.963737
O12	H13	0.988431
O16	H17	0.984923
O18	H19	0.979206
O20	H22	0.979966
O20	H21	0.962799
O23	H25	0.968128
O23	H24	0.962962
O26	H27	0.963654
O26	H28	0.963121

Solvation input


CPCM Dielectric	-0.07797444Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30925294	Eh
Nuclear Repulsion	924.58322799	Eh
Electronic Energy	-1858.89248093	Eh
One Electron Energy	-3136.78577818	Eh
Two Electron Energy	1277.89329725	Eh
Potential Energy	-1862.82845238	Eh
Kinetic Energy	928.51919944	Eh
Virial Ratio	2.00623579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19292	1.15938	-1.03354
y	19.07156	-17.47778	1.59378
z	-3.90679	3.17168	-0.73510
μ [Debye]			5.17723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30925294	Eh
Dispersion correction	-0.01129445	Eh
Final Single Point Energy	-934.22785541	Eh
CPCM Dielectric	-0.07797444	Eh
Nuclear Repulsion	924.58322799	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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