/15H2O/14H2OBF3OH/water CONF12

Title:	/15H2O/14H2OBF3OH/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496647
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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]

48
/15H2O/14H2OBF3OH/water CONF12_orca
B	1.232021	-0.195024	-1.912482
F	1.277205	0.833299	-2.876496
F	1.075382	-1.423882	-2.575969
F	2.489296	-0.223560	-1.251496
O	0.140770	0.071989	-1.000201
H	-4.013142	-1.251488	1.764770
H	3.518592	1.477104	-0.414507
O	-2.053295	1.472717	2.194819
H	-1.293047	1.806807	1.661216
O	1.128934	-3.715253	-0.250648
H	1.350313	-3.419287	-1.140135
H	-2.117498	2.059897	2.955033
H	0.335696	-3.181943	-0.016362
O	-4.694741	-1.089037	1.104178
H	-4.547713	-0.152527	0.837321
O	3.663880	2.384629	-0.124026
H	2.965737	2.885158	-0.593251
O	-4.069952	1.448295	0.313286
H	-3.393745	1.556943	1.011417
H	-3.555506	1.226983	-0.482624
O	-1.262197	-1.112961	2.861564
H	-1.589644	-0.210868	2.672835
H	-0.298477	-1.004192	2.911395
O	-2.464986	0.563998	-1.872065
H	-2.478863	0.927607	-2.763375
H	-1.519953	0.471196	-1.633696
O	0.008452	2.272829	0.651316
H	0.099402	1.463654	0.101250
H	0.783730	2.267876	1.257598
O	-0.937692	-2.070191	0.291365
H	-1.800977	-2.139997	-0.182171
H	-1.134464	-1.778835	1.208961
O	-3.280752	-2.044668	-1.070659
H	-3.856689	-1.783327	-0.321513
H	-3.073118	-1.198039	-1.503899
O	1.523496	-0.557421	2.300478
H	2.109586	-1.287894	1.981536
H	1.092745	-0.251790	1.494588
O	3.048616	-2.493480	1.225986
H	2.367307	-2.969155	0.694622
H	3.516370	-1.955396	0.579718
O	2.253897	2.223769	2.265031
H	2.846502	2.289899	1.487855
H	2.190121	1.271014	2.439043
O	1.484098	3.585512	-1.404528
H	1.403362	2.909953	-2.087261
H	-0.165116	-0.724807	-0.505938
H	0.876383	3.278000	-0.706783

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	O5	1.447198
B1	F2	1.410253
B1	F4	1.420724
B1	F3	1.405291
O5	H47	0.986279
H6	O14	0.962990
H7	O16	0.963893
O8	H9	0.987079
O8	H12	0.962719
O10	H11	0.963219
O10	H13	0.984142
O14	H15	0.984825
O16	H17	0.978828
O18	H19	0.977981
O18	H20	0.973194
O21	H23	0.971118
O21	H22	0.978065
O24	H26	0.979040
O24	H25	0.962724
O27	H28	0.982654
O27	H29	0.984204
O30	H31	0.987102
O30	H32	0.982644
O33	H34	0.980419
O33	H35	0.973442
O36	H37	0.989351
O36	H38	0.963543
O39	H41	0.962284
O39	H40	0.986304
O42	H43	0.979569
O42	H44	0.970613
O45	H46	0.963858
O45	H48	0.975053

Solvation input


CPCM Dielectric	-0.15059923Eh
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	-1467.90108544	Eh
Nuclear Repulsion	2082.56352768	Eh
Electronic Energy	-3550.46461312	Eh
One Electron Energy	-6203.83736884	Eh
Two Electron Energy	2653.37275572	Eh
Potential Energy	-2926.61294548	Eh
Kinetic Energy	1458.71186004	Eh
Virial Ratio	2.00629955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84484	14.10677	-0.73807
y	3.33299	-2.29107	1.04192
z	20.78600	-20.38020	0.40579
μ [Debye]			3.40546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90108544	Eh
Dispersion correction	-0.02375277	Eh
Final Single Point Energy	-1467.75405538	Eh
CPCM Dielectric	-0.15059923	Eh
Nuclear Repulsion	2082.56352768	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF12_orca
B	1.233325	-0.190986	-1.913312
F	1.282624	0.841092	-2.871647
F	1.077711	-1.416736	-2.583037
F	2.488815	-0.224673	-1.249425
O	0.141444	0.072150	-1.002342
H	-4.015957	-1.250170	1.768155
H	3.516564	1.475859	-0.415518
O	-2.052892	1.472027	2.195311
H	-1.291822	1.806308	1.662053
O	1.128914	-3.717395	-0.249647
H	1.345880	-3.422665	-1.140096
H	-2.118804	2.062545	2.952675
H	0.337208	-3.183775	-0.014028
O	-4.695592	-1.090687	1.105402
H	-4.545606	-0.156564	0.832461
O	3.665309	2.382965	-0.125629
H	2.967661	2.884795	-0.593991
O	-4.071384	1.448419	0.313797
H	-3.393380	1.557831	1.009809
H	-3.557012	1.227657	-0.482522
O	-1.263264	-1.115436	2.860976
H	-1.587607	-0.212755	2.670168
H	-0.299137	-1.008237	2.909541
O	-2.465026	0.561191	-1.871226
H	-2.478299	0.921087	-2.763292
H	-1.520019	0.471715	-1.633304
O	0.006127	2.275803	0.653836
H	0.099861	1.467970	0.102759
H	0.781189	2.269800	1.260235
O	-0.937050	-2.069536	0.291966
H	-1.799915	-2.138413	-0.182183
H	-1.135820	-1.776972	1.208507
O	-3.279064	-2.045981	-1.067211
H	-3.857171	-1.782791	-0.320262
H	-3.071566	-1.200438	-1.502698
O	1.521587	-0.555670	2.303848
H	2.106281	-1.284806	1.981962
H	1.088761	-0.249756	1.499530
O	3.047226	-2.492291	1.225558
H	2.365451	-2.969189	0.696055
H	3.516479	-1.958043	0.576734
O	2.258557	2.222194	2.263115
H	2.847875	2.287163	1.483396
H	2.191534	1.268751	2.434318
O	1.484488	3.585726	-1.405185
H	1.401445	2.909018	-2.086634
H	-0.164052	-0.722771	-0.505561
H	0.878450	3.278753	-0.706361

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	O5	1.446137
B1	F2	1.409263
B1	F4	1.420611
B1	F3	1.405422
O5	H47	0.985910
H6	O14	0.962590
H7	O16	0.963847
O8	H9	0.987591
O8	H12	0.962630
O10	H11	0.962725
O10	H13	0.983395
O14	H15	0.984672
O16	H17	0.978728
O18	H19	0.977800
O18	H20	0.973364
O21	H23	0.971283
O21	H22	0.977977
O24	H26	0.978596
O24	H25	0.962020
O27	H28	0.982378
O27	H29	0.984112
O30	H31	0.986964
O30	H32	0.982421
O33	H34	0.980515
O33	H35	0.973472
O36	H37	0.988492
O36	H38	0.963249
O39	H41	0.962596
O39	H40	0.986216
O42	H43	0.979530
O42	H44	0.971008
O45	H46	0.963952
O45	H48	0.974612

Solvation input


CPCM Dielectric	-0.15086192Eh
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	-1467.90117712	Eh
Nuclear Repulsion	2082.44961965	Eh
Electronic Energy	-3550.35079677	Eh
One Electron Energy	-6203.57686663	Eh
Two Electron Energy	2653.22606986	Eh
Potential Energy	-2926.62760083	Eh
Kinetic Energy	1458.72642371	Eh
Virial Ratio	2.00628956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87247	14.12009	-0.75238
y	3.29430	-2.25244	1.04186
z	20.77516	-20.38737	0.38779
μ [Debye]			3.41200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90117712	Eh
Dispersion correction	-0.02375151	Eh
Final Single Point Energy	-1467.75416182	Eh
CPCM Dielectric	-0.15086192	Eh
Nuclear Repulsion	2082.44961965	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF12_orca
B	1.237151	-0.183854	-1.914475
F	1.291590	0.852445	-2.866019
F	1.084117	-1.405631	-2.592787
F	2.489888	-0.222917	-1.245429
O	0.142934	0.074138	-1.007222
H	-4.022182	-1.252769	1.771276
H	3.514955	1.472185	-0.419816
O	-2.052318	1.470951	2.194917
H	-1.291627	1.807611	1.661380
O	1.126947	-3.722030	-0.247842
H	1.341197	-3.429433	-1.139306
H	-2.119784	2.064540	2.949749
H	0.336568	-3.187491	-0.013314
O	-4.696210	-1.091820	1.103451
H	-4.545365	-0.156463	0.836544
O	3.666550	2.378394	-0.128351
H	2.971082	2.882313	-0.597329
O	-4.074209	1.449255	0.312548
H	-3.396108	1.556948	1.008591
H	-3.557782	1.228235	-0.482407
O	-1.265525	-1.119588	2.858402
H	-1.586861	-0.215660	2.668727
H	-0.301387	-1.012523	2.910716
O	-2.465451	0.556831	-1.870467
H	-2.477990	0.911614	-2.764105
H	-1.520207	0.467923	-1.634810
O	0.002926	2.281131	0.658142
H	0.098045	1.474036	0.107307
H	0.779118	2.273872	1.262605
O	-0.935538	-2.066478	0.290967
H	-1.799391	-2.135847	-0.181512
H	-1.135471	-1.777077	1.208103
O	-3.276232	-2.048609	-1.064347
H	-3.852978	-1.787884	-0.315359
H	-3.070938	-1.201797	-1.498453
O	1.516636	-0.552474	2.308794
H	2.101162	-1.279414	1.984438
H	1.082097	-0.246729	1.505574
O	3.043553	-2.490922	1.225181
H	2.363035	-2.969248	0.695681
H	3.514560	-1.959411	0.575078
O	2.265510	2.218367	2.259147
H	2.852154	2.282732	1.477158
H	2.197180	1.264234	2.428215
O	1.485681	3.587975	-1.405455
H	1.400820	2.909182	-2.084820
H	-0.161235	-0.717706	-0.505570
H	0.879674	3.282897	-0.706540

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	O5	1.444638
B1	F2	1.407947
B1	F4	1.420739
B1	F3	1.405797
O5	H47	0.985490
H6	O14	0.962397
H7	O16	0.963923
O8	H9	0.988257
O8	H12	0.962637
O10	H11	0.962405
O10	H13	0.982565
O14	H15	0.984320
O16	H17	0.978545
O18	H19	0.977699
O18	H20	0.973396
O21	H23	0.971474
O21	H22	0.977916
O24	H26	0.978225
O24	H25	0.961570
O27	H28	0.981768
O27	H29	0.983820
O30	H31	0.987062
O30	H32	0.982275
O33	H34	0.980610
O33	H35	0.973491
O36	H37	0.987583
O36	H38	0.963051
O39	H41	0.962801
O39	H40	0.986038
O42	H43	0.979694
O42	H44	0.971402
O45	H46	0.964105
O45	H48	0.974063

Solvation input


CPCM Dielectric	-0.15102099Eh
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	-1467.90120414	Eh
Nuclear Repulsion	2082.24033243	Eh
Electronic Energy	-3550.14153657	Eh
One Electron Energy	-6203.15227731	Eh
Two Electron Energy	2653.01074074	Eh
Potential Energy	-2926.63932925	Eh
Kinetic Energy	1458.73812511	Eh
Virial Ratio	2.00628151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.92504	14.15612	-0.76892
y	3.21779	-2.18559	1.03220
z	20.78759	-20.38979	0.39780
μ [Debye]			3.42428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90120414	Eh
Dispersion correction	-0.02374313	Eh
Final Single Point Energy	-1467.75419289	Eh
CPCM Dielectric	-0.15102099	Eh
Nuclear Repulsion	2082.24033243	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF12_orca
B	1.242639	-0.176316	-1.915278
F	1.302301	0.864137	-2.861161
F	1.093863	-1.394728	-2.601539
F	2.492369	-0.219134	-1.239645
O	0.144230	0.077575	-1.013455
H	-4.022615	-1.250056	1.774636
H	3.512502	1.466986	-0.426908
O	-2.052083	1.469292	2.194329
H	-1.290914	1.807620	1.661817
O	1.124246	-3.727700	-0.247450
H	1.337099	-3.436278	-1.139897
H	-2.121063	2.064073	2.948195
H	0.335203	-3.191452	-0.012311
O	-4.699159	-1.094895	1.107924
H	-4.549843	-0.161978	0.831720
O	3.669157	2.372262	-0.134422
H	2.973276	2.879473	-0.599006
O	-4.076745	1.447787	0.312837
H	-3.396438	1.557579	1.006329
H	-3.561749	1.227101	-0.483063
O	-1.269318	-1.123930	2.859268
H	-1.590326	-0.220103	2.668349
H	-0.305229	-1.016007	2.911787
O	-2.467158	0.549541	-1.870491
H	-2.479743	0.900672	-2.765988
H	-1.521261	0.464873	-1.634722
O	0.001846	2.286164	0.664203
H	0.097531	1.482246	0.109953
H	0.780506	2.276771	1.265207
O	-0.931939	-2.062411	0.291136
H	-1.795881	-2.134516	-0.181655
H	-1.134363	-1.774478	1.208510
O	-3.274192	-2.051799	-1.056761
H	-3.854582	-1.787031	-0.311804
H	-3.068342	-1.207279	-1.495572
O	1.512229	-0.548386	2.313240
H	2.093875	-1.276677	1.987766
H	1.074370	-0.243564	1.511232
O	3.039573	-2.489513	1.224275
H	2.359388	-2.969573	0.696119
H	3.508580	-1.958092	0.572983
O	2.275089	2.215119	2.254522
H	2.858449	2.276316	1.469285
H	2.201594	1.261199	2.423189
O	1.487807	3.592947	-1.405549
H	1.401077	2.911423	-2.082073
H	-0.157564	-0.712588	-0.508027
H	0.882065	3.291290	-0.705208

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	O5	1.443692
B1	F2	1.407408
B1	F4	1.421316
B1	F3	1.406277
O5	H47	0.985340
H6	O14	0.962440
H7	O16	0.964165
O8	H9	0.988642
O8	H12	0.962724
O10	H11	0.962650
O10	H13	0.982569
O14	H15	0.984336
O16	H17	0.978443
O18	H19	0.977652
O18	H20	0.973334
O21	H23	0.971531
O21	H22	0.977957
O24	H26	0.978507
O24	H25	0.961960
O27	H28	0.981139
O27	H29	0.983669
O30	H31	0.987485
O30	H32	0.982576
O33	H34	0.980773
O33	H35	0.973727
O36	H37	0.987245
O36	H38	0.963252
O39	H41	0.962578
O39	H40	0.985930
O42	H43	0.980128
O42	H44	0.971501
O45	H46	0.964200
O45	H48	0.973857

Solvation input


CPCM Dielectric	-0.15118093Eh
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	-1467.90119460	Eh
Nuclear Repulsion	2081.68380621	Eh
Electronic Energy	-3549.58500081	Eh
One Electron Energy	-6202.01021331	Eh
Two Electron Energy	2652.42521250	Eh
Potential Energy	-2926.63529122	Eh
Kinetic Energy	1458.73409662	Eh
Virial Ratio	2.00628428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00685	14.20660	-0.80025
y	3.14285	-2.11175	1.03109
z	20.77206	-20.39236	0.37969
μ [Debye]			3.45508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.9011946	Eh
Dispersion correction	-0.02373187	Eh
Final Single Point Energy	-1467.75419634	Eh
CPCM Dielectric	-0.15118093	Eh
Nuclear Repulsion	2081.68380621	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF12_orca
B	1.242639	-0.176316	-1.915278
F	1.302301	0.864137	-2.861161
F	1.093863	-1.394728	-2.601539
F	2.492369	-0.219134	-1.239645
O	0.144230	0.077575	-1.013455
H	-4.022615	-1.250056	1.774636
H	3.512502	1.466986	-0.426908
O	-2.052083	1.469292	2.194329
H	-1.290914	1.807620	1.661817
O	1.124246	-3.727700	-0.247450
H	1.337099	-3.436278	-1.139897
H	-2.121063	2.064073	2.948195
H	0.335203	-3.191452	-0.012311
O	-4.699159	-1.094895	1.107924
H	-4.549843	-0.161978	0.831720
O	3.669157	2.372262	-0.134422
H	2.973276	2.879473	-0.599006
O	-4.076745	1.447787	0.312837
H	-3.396438	1.557579	1.006329
H	-3.561749	1.227101	-0.483063
O	-1.269318	-1.123930	2.859268
H	-1.590326	-0.220103	2.668349
H	-0.305229	-1.016007	2.911787
O	-2.467158	0.549541	-1.870491
H	-2.479743	0.900672	-2.765988
H	-1.521261	0.464873	-1.634722
O	0.001846	2.286164	0.664203
H	0.097531	1.482246	0.109953
H	0.780506	2.276771	1.265207
O	-0.931939	-2.062411	0.291136
H	-1.795881	-2.134516	-0.181655
H	-1.134363	-1.774478	1.208510
O	-3.274192	-2.051799	-1.056761
H	-3.854582	-1.787031	-0.311804
H	-3.068342	-1.207279	-1.495572
O	1.512229	-0.548386	2.313240
H	2.093875	-1.276677	1.987766
H	1.074370	-0.243564	1.511232
O	3.039573	-2.489513	1.224275
H	2.359388	-2.969573	0.696119
H	3.508580	-1.958092	0.572983
O	2.275089	2.215119	2.254522
H	2.858449	2.276316	1.469285
H	2.201594	1.261199	2.423189
O	1.487807	3.592947	-1.405549
H	1.401077	2.911423	-2.082073
H	-0.157564	-0.712588	-0.508027
H	0.882065	3.291290	-0.705208

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	O5	1.443692
B1	F2	1.407408
B1	F4	1.421316
B1	F3	1.406277
O5	H47	0.985340
H6	O14	0.962440
H7	O16	0.964165
O8	H9	0.988642
O8	H12	0.962724
O10	H11	0.962650
O10	H13	0.982569
O14	H15	0.984336
O16	H17	0.978443
O18	H19	0.977652
O18	H20	0.973334
O21	H23	0.971531
O21	H22	0.977957
O24	H26	0.978507
O24	H25	0.961960
O27	H28	0.981139
O27	H29	0.983669
O30	H31	0.987485
O30	H32	0.982576
O33	H34	0.980773
O33	H35	0.973727
O36	H37	0.987245
O36	H38	0.963252
O39	H41	0.962578
O39	H40	0.985930
O42	H43	0.980128
O42	H44	0.971501
O45	H46	0.964200
O45	H48	0.973857

Solvation input


CPCM Dielectric	-0.15118018Eh
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	-1467.90117034	Eh
Nuclear Repulsion	2081.68380621	Eh
Electronic Energy	-3549.58497655	Eh
One Electron Energy	-6202.00886156	Eh
Two Electron Energy	2652.42388501	Eh
Potential Energy	-2926.63377304	Eh
Kinetic Energy	1458.73260270	Eh
Virial Ratio	2.00628530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00685	14.20662	-0.80023
y	3.14285	-2.11181	1.03104
z	20.77206	-20.39222	0.37983
μ [Debye]			3.45506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90117034	Eh
Dispersion correction	-0.02373187	Eh
Final Single Point Energy	-1467.75417207	Eh
CPCM Dielectric	-0.15118018	Eh
Nuclear Repulsion	2081.68380621	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