/21H2O/21-agua-BF3/Neutral/water CONF57

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF57_orca
B	0.072882	-0.190477	2.121550
F	-0.759238	-1.341018	2.090935
F	-0.651523	0.868168	2.702490
F	1.159829	-0.507127	2.967145
O	0.497044	0.208318	0.806760
H	1.168789	-0.406181	0.427485
H	2.715273	0.000409	-2.932511
H	-3.783448	-0.359100	1.923700
H	-0.260432	-4.756577	-1.643050
H	1.106525	3.315250	0.780570
O	2.756641	1.016965	-3.033986
H	1.761726	1.343411	-3.178579
O	3.737686	2.009889	-0.938491
H	4.117174	1.279480	-0.408866
H	3.136262	1.420314	-2.158429
H	3.019134	2.359584	-0.365334
O	-0.523127	-4.183233	-0.915516
H	-1.472664	-4.395044	-0.730248
O	-3.673318	-1.322080	1.885927
H	-2.729754	-1.441916	2.053627
O	1.816526	2.655774	0.886095
H	1.353580	1.793784	0.838973
O	-0.500553	4.171698	0.342975
H	-1.287441	4.249356	0.938521
H	-0.492447	4.972013	-0.191501
O	-3.383735	1.610922	1.742755
H	-3.469440	1.504354	0.763867
H	-2.471345	1.360123	1.939237
O	2.361855	-1.517039	-0.113421
H	2.117592	-2.355362	0.346477
H	3.170795	-1.152237	0.302673
O	4.449657	-0.040290	0.822922
H	5.356989	-0.313565	0.990841
H	4.162128	0.463220	1.619897
O	-3.150747	-4.523768	-0.482409
H	-3.420596	-3.596889	-0.648328
H	-3.267786	-4.637994	0.466311
O	-2.676039	4.294589	1.905969
H	-2.360393	4.395884	2.809742
H	-3.008272	3.373613	1.866396
O	3.449562	1.445553	2.880513
H	2.792031	0.811871	3.191368
H	2.930761	2.045901	2.317354
O	-0.698012	-0.641298	-4.181021
H	-0.007212	-1.140079	-4.627934
H	-0.757267	-1.041745	-3.288060
O	2.567219	-1.517177	-2.754309
H	2.501764	-1.597944	-1.768788
H	1.679450	-1.714515	-3.073517
O	1.394724	-3.759775	1.036457
H	0.919020	-3.403120	1.793531
H	0.695074	-3.968845	0.385227
O	-3.627796	-1.782821	-0.838269
H	-2.689465	-1.673188	-1.091976
H	-3.649848	-1.614529	0.128682
O	-0.886908	1.888896	-1.074679
H	-0.781275	2.754689	-0.615909
H	-0.463911	1.246349	-0.476040
O	-3.560244	1.287147	-0.936945
H	-3.647771	0.327143	-1.022287
H	-2.607860	1.469054	-1.081144
O	0.410486	1.706656	-3.432977
H	-0.004640	0.879168	-3.780305
H	-0.032691	1.845321	-2.561869
O	-0.958503	-1.623811	-1.637542
H	-0.706268	-2.553499	-1.427038
H	-0.503858	-1.080042	-0.984392

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	O5	1.437923
B1	F4	1.413065
B1	F3	1.408184
B1	F2	1.420248
O5	H6	0.986255
H7	O11	1.022445
H8	O19	0.969993
H9	O17	0.962828
H10	O21	0.974754
O11	H15	1.036051
O11	H12	1.057038
O13	H16	0.983419
O13	H14	0.978780
O17	H18	0.990358
O19	H20	0.965814
O21	H22	0.979575
O23	H25	0.962411
O23	H24	0.989898
O26	H27	0.988395
O26	H28	0.966416
O29	H30	0.986892
O29	H31	0.980101
O32	H33	0.962355
O32	H34	0.985578
O35	H37	0.962712
O35	H36	0.979516
O38	H40	0.979868
O38	H39	0.962652
O41	H42	0.964640
O41	H43	0.972996
O44	H46	0.980433
O44	H45	0.962143
O47	H48	0.990989
O47	H49	0.963831
O50	H52	0.978428
O50	H51	0.962631
O53	H54	0.978188
O53	H55	0.981735
O56	H57	0.985508
O56	H58	0.974762
O59	H61	0.980265
O59	H60	0.967756
O62	H64	0.987149
O62	H63	0.988789
O65	H66	0.986030
O65	H67	0.963842

Solvation input


CPCM Dielectric	-0.15924169Eh
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	-1926.11428821	Eh
Nuclear Repulsion	3394.26403666	Eh
Electronic Energy	-5320.37832487	Eh
One Electron Energy	-9431.78177081	Eh
Two Electron Energy	4111.40344594	Eh
Potential Energy	-3840.01306486	Eh
Kinetic Energy	1913.89877665	Eh
Virial Ratio	2.00638253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.46265	1.52667	2.98932
y	0.95891	-2.62346	-1.66455
z	-22.73594	21.66799	-1.06795
μ [Debye]			9.11060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11428821	Eh
Dispersion correction	-0.03486703	Eh
Final Single Point Energy	-1925.9105203	Eh
CPCM Dielectric	-0.15924169	Eh
Nuclear Repulsion	3394.26403666	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF57_orca
B	0.072987	-0.190141	2.127172
F	-0.759920	-1.340248	2.094394
F	-0.651258	0.867352	2.711131
F	1.159508	-0.509259	2.972455
O	0.497331	0.211267	0.813832
H	1.165741	-0.404620	0.431046
H	2.716868	0.001433	-2.932930
H	-3.784731	-0.360115	1.922917
H	-0.261802	-4.758686	-1.644818
H	1.107695	3.315529	0.779278
O	2.757717	1.017884	-3.035563
H	1.762856	1.344173	-3.181201
O	3.736459	2.009552	-0.938479
H	4.115529	1.278488	-0.409503
H	3.135836	1.422091	-2.159830
H	3.018355	2.359450	-0.364647
O	-0.522949	-4.184108	-0.917685
H	-1.472190	-4.395595	-0.730385
O	-3.673172	-1.322934	1.886494
H	-2.729428	-1.441241	2.054240
O	1.817303	2.656229	0.887463
H	1.354086	1.794373	0.843212
O	-0.499802	4.172420	0.341269
H	-1.287956	4.250928	0.935033
H	-0.492916	4.969878	-0.197195
O	-3.383347	1.611704	1.744231
H	-3.469562	1.502962	0.765670
H	-2.470862	1.361147	1.940737
O	2.357953	-1.514007	-0.112920
H	2.114415	-2.353221	0.345495
H	3.167769	-1.150695	0.302590
O	4.449041	-0.040245	0.821943
H	5.356259	-0.314205	0.989516
H	4.162799	0.463759	1.619013
O	-3.150640	-4.524235	-0.483730
H	-3.421109	-3.596590	-0.643431
H	-3.264916	-4.643503	0.464568
O	-2.675437	4.294501	1.902692
H	-2.361711	4.401693	2.806334
H	-3.006296	3.372980	1.867940
O	3.451051	1.444284	2.880655
H	2.792651	0.812224	3.192973
H	2.932598	2.046007	2.318596
O	-0.696810	-0.640486	-4.181994
H	-0.006134	-1.139679	-4.628596
H	-0.760687	-1.044297	-3.290882
O	2.568440	-1.516008	-2.753119
H	2.496696	-1.595440	-1.768034
H	1.683036	-1.714282	-3.077940
O	1.393153	-3.758360	1.035770
H	0.912295	-3.400675	1.788876
H	0.697846	-3.971729	0.381444
O	-3.627342	-1.784218	-0.837052
H	-2.690793	-1.671888	-1.096581
H	-3.644942	-1.611422	0.129080
O	-0.885627	1.886928	-1.073636
H	-0.780401	2.753960	-0.617236
H	-0.463724	1.246266	-0.472554
O	-3.558326	1.286970	-0.935734
H	-3.648405	0.327272	-1.021536
H	-2.605123	1.466220	-1.078327
O	0.410701	1.706323	-3.432001
H	-0.003789	0.879512	-3.781388
H	-0.032360	1.842177	-2.560362
O	-0.959422	-1.625298	-1.639440
H	-0.707439	-2.555346	-1.430144
H	-0.501347	-1.082578	-0.987881

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	O5	1.437379
B1	F4	1.413106
B1	F3	1.408485
B1	F2	1.420406
O5	H6	0.986212
H7	O11	1.022436
H8	O19	0.969945
H9	O17	0.962840
H10	O21	0.974640
O11	H15	1.035985
O11	H12	1.057082
O13	H16	0.983557
O13	H14	0.978756
O17	H18	0.990387
O19	H20	0.965810
O21	H22	0.979451
O23	H25	0.962253
O23	H24	0.989902
O26	H27	0.988352
O26	H28	0.966448
O29	H30	0.986780
O29	H31	0.980024
O32	H33	0.962382
O32	H34	0.985533
O35	H37	0.962576
O35	H36	0.979379
O38	H40	0.979733
O38	H39	0.962540
O41	H42	0.964641
O41	H43	0.973023
O44	H46	0.980420
O44	H45	0.962123
O47	H48	0.990883
O47	H49	0.963723
O50	H52	0.978325
O50	H51	0.962461
O53	H54	0.978314
O53	H55	0.981621
O56	H57	0.985453
O56	H58	0.974551
O59	H61	0.980336
O59	H60	0.967727
O62	H64	0.987175
O62	H63	0.988681
O65	H66	0.986047
O65	H67	0.963798

Solvation input


CPCM Dielectric	-0.15937552Eh
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	-1926.11417625	Eh
Nuclear Repulsion	3393.88067976	Eh
Electronic Energy	-5319.99485601	Eh
One Electron Energy	-9431.02210938	Eh
Two Electron Energy	4111.02725337	Eh
Potential Energy	-3840.01725014	Eh
Kinetic Energy	1913.90307389	Eh
Virial Ratio	2.00638021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.45655	1.52403	2.98058
y	0.95880	-2.62792	-1.66911
z	-22.81248	21.71198	-1.10050
μ [Debye]			9.12250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11417625	Eh
Dispersion correction	-0.03485819	Eh
Final Single Point Energy	-1925.9104863	Eh
CPCM Dielectric	-0.15937552	Eh
Nuclear Repulsion	3393.88067976	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF57_orca
B	0.072823	-0.188869	2.139557
F	-0.759709	-1.339598	2.103681
F	-0.652497	0.866288	2.727414
F	1.158990	-0.509858	2.984726
O	0.496987	0.216589	0.828309
H	1.161504	-0.400336	0.440446
H	2.720158	0.003132	-2.936275
H	-3.784676	-0.360701	1.923885
H	-0.262591	-4.762877	-1.649889
H	1.109369	3.316702	0.779334
O	2.759017	1.019664	-3.038584
H	1.763043	1.343795	-3.181756
O	3.733569	2.009689	-0.938773
H	4.113179	1.278537	-0.410247
H	3.136036	1.422897	-2.161981
H	3.015415	2.358856	-0.364233
O	-0.523489	-4.187350	-0.923431
H	-1.472679	-4.398918	-0.735948
O	-3.671616	-1.323128	1.885960
H	-2.728010	-1.440511	2.055293
O	1.818355	2.657366	0.889943
H	1.354306	1.795690	0.850221
O	-0.498796	4.173070	0.335965
H	-1.286978	4.252521	0.929736
H	-0.493696	4.967704	-0.206463
O	-3.382149	1.613926	1.747593
H	-3.467049	1.504979	0.769009
H	-2.470409	1.361704	1.945394
O	2.349687	-1.508333	-0.113306
H	2.106978	-2.348567	0.343451
H	3.160548	-1.146985	0.301755
O	4.447209	-0.039837	0.819769
H	5.354234	-0.314997	0.986680
H	4.162119	0.462768	1.618190
O	-3.150377	-4.525653	-0.484049
H	-3.419283	-3.597088	-0.641808
H	-3.261678	-4.645920	0.464315
O	-2.673821	4.296868	1.896584
H	-2.362063	4.407454	2.800364
H	-3.004669	3.375262	1.863941
O	3.454208	1.442806	2.881780
H	2.795390	0.811581	3.194965
H	2.936003	2.045640	2.320754
O	-0.696568	-0.640766	-4.185864
H	-0.004952	-1.138666	-4.632412
H	-0.759448	-1.044231	-3.294650
O	2.570433	-1.513821	-2.752845
H	2.495555	-1.591090	-1.767808
H	1.686583	-1.712901	-3.080988
O	1.388970	-3.756646	1.031216
H	0.906205	-3.397257	1.782157
H	0.695107	-3.971619	0.376291
O	-3.625922	-1.784305	-0.837243
H	-2.688325	-1.675388	-1.094363
H	-3.645374	-1.615237	0.129421
O	-0.883399	1.882167	-1.071784
H	-0.778905	2.750725	-0.618314
H	-0.462665	1.243902	-0.467573
O	-3.555391	1.284839	-0.932198
H	-3.645438	0.325351	-1.018876
H	-2.602109	1.464520	-1.075022
O	0.410720	1.705099	-3.431135
H	-0.003438	0.878908	-3.782370
H	-0.032541	1.838678	-2.559126
O	-0.961093	-1.629294	-1.645389
H	-0.708944	-2.559381	-1.436156
H	-0.499759	-1.086978	-0.995964

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	O5	1.436552
B1	F4	1.413189
B1	F3	1.408908
B1	F2	1.420765
O5	H6	0.986213
H7	O11	1.022406
H8	O19	0.969787
H9	O17	0.962829
H10	O21	0.974484
O11	H15	1.035941
O11	H12	1.057130
O13	H16	0.983747
O13	H14	0.978788
O17	H18	0.990390
O19	H20	0.965839
O21	H22	0.979492
O23	H25	0.962132
O23	H24	0.990004
O26	H27	0.988283
O26	H28	0.966442
O29	H30	0.986675
O29	H31	0.979971
O32	H33	0.962427
O32	H34	0.985578
O35	H37	0.962417
O35	H36	0.979506
O38	H40	0.979736
O38	H39	0.962414
O41	H42	0.964661
O41	H43	0.972983
O44	H46	0.980306
O44	H45	0.962103
O47	H48	0.990896
O47	H49	0.963588
O50	H52	0.978052
O50	H51	0.962359
O53	H54	0.978295
O53	H55	0.981530
O56	H57	0.985366
O56	H58	0.974408
O59	H61	0.980526
O59	H60	0.967594
O62	H64	0.987281
O62	H63	0.988678
O65	H66	0.986113
O65	H67	0.963685

Solvation input


CPCM Dielectric	-0.15980787Eh
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	-1926.11405358	Eh
Nuclear Repulsion	3392.91225327	Eh
Electronic Energy	-5319.02630685	Eh
One Electron Energy	-9429.06845347	Eh
Two Electron Energy	4110.04214662	Eh
Potential Energy	-3840.02043241	Eh
Kinetic Energy	1913.90637883	Eh
Virial Ratio	2.00637841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.46145	1.51953	2.98098
y	0.94875	-2.63257	-1.68382
z	-22.94669	21.81429	-1.13240
μ [Debye]			9.16592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11405358	Eh
Dispersion correction	-0.03484083	Eh
Final Single Point Energy	-1925.91049129	Eh
CPCM Dielectric	-0.15980787	Eh
Nuclear Repulsion	3392.91225327	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF57_orca
B	0.072823	-0.188869	2.139557
F	-0.759709	-1.339598	2.103681
F	-0.652497	0.866288	2.727414
F	1.158990	-0.509858	2.984726
O	0.496987	0.216589	0.828309
H	1.161504	-0.400336	0.440446
H	2.720158	0.003132	-2.936275
H	-3.784676	-0.360701	1.923885
H	-0.262591	-4.762877	-1.649889
H	1.109369	3.316702	0.779334
O	2.759017	1.019664	-3.038584
H	1.763043	1.343795	-3.181756
O	3.733569	2.009689	-0.938773
H	4.113179	1.278537	-0.410247
H	3.136036	1.422897	-2.161981
H	3.015415	2.358856	-0.364233
O	-0.523489	-4.187350	-0.923431
H	-1.472679	-4.398918	-0.735948
O	-3.671616	-1.323128	1.885960
H	-2.728010	-1.440511	2.055293
O	1.818355	2.657366	0.889943
H	1.354306	1.795690	0.850221
O	-0.498796	4.173070	0.335965
H	-1.286978	4.252521	0.929736
H	-0.493696	4.967704	-0.206463
O	-3.382149	1.613926	1.747593
H	-3.467049	1.504979	0.769009
H	-2.470409	1.361704	1.945394
O	2.349687	-1.508333	-0.113306
H	2.106978	-2.348567	0.343451
H	3.160548	-1.146985	0.301755
O	4.447209	-0.039837	0.819769
H	5.354234	-0.314997	0.986680
H	4.162119	0.462768	1.618190
O	-3.150377	-4.525653	-0.484049
H	-3.419283	-3.597088	-0.641808
H	-3.261678	-4.645920	0.464315
O	-2.673821	4.296868	1.896584
H	-2.362063	4.407454	2.800364
H	-3.004669	3.375262	1.863941
O	3.454208	1.442806	2.881780
H	2.795390	0.811581	3.194965
H	2.936003	2.045640	2.320754
O	-0.696568	-0.640766	-4.185864
H	-0.004952	-1.138666	-4.632412
H	-0.759448	-1.044231	-3.294650
O	2.570433	-1.513821	-2.752845
H	2.495555	-1.591090	-1.767808
H	1.686583	-1.712901	-3.080988
O	1.388970	-3.756646	1.031216
H	0.906205	-3.397257	1.782157
H	0.695107	-3.971619	0.376291
O	-3.625922	-1.784305	-0.837243
H	-2.688325	-1.675388	-1.094363
H	-3.645374	-1.615237	0.129421
O	-0.883399	1.882167	-1.071784
H	-0.778905	2.750725	-0.618314
H	-0.462665	1.243902	-0.467573
O	-3.555391	1.284839	-0.932198
H	-3.645438	0.325351	-1.018876
H	-2.602109	1.464520	-1.075022
O	0.410720	1.705099	-3.431135
H	-0.003438	0.878908	-3.782370
H	-0.032541	1.838678	-2.559126
O	-0.961093	-1.629294	-1.645389
H	-0.708944	-2.559381	-1.436156
H	-0.499759	-1.086978	-0.995964

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	O5	1.436552
B1	F4	1.413189
B1	F3	1.408908
B1	F2	1.420765
O5	H6	0.986213
H7	O11	1.022406
H8	O19	0.969787
H9	O17	0.962829
H10	O21	0.974484
O11	H15	1.035941
O11	H12	1.057130
O13	H16	0.983747
O13	H14	0.978788
O17	H18	0.990390
O19	H20	0.965839
O21	H22	0.979492
O23	H25	0.962132
O23	H24	0.990004
O26	H27	0.988283
O26	H28	0.966442
O29	H30	0.986675
O29	H31	0.979971
O32	H33	0.962427
O32	H34	0.985578
O35	H37	0.962417
O35	H36	0.979506
O38	H40	0.979736
O38	H39	0.962414
O41	H42	0.964661
O41	H43	0.972983
O44	H46	0.980306
O44	H45	0.962103
O47	H48	0.990896
O47	H49	0.963588
O50	H52	0.978052
O50	H51	0.962359
O53	H54	0.978295
O53	H55	0.981530
O56	H57	0.985366
O56	H58	0.974408
O59	H61	0.980526
O59	H60	0.967594
O62	H64	0.987281
O62	H63	0.988678
O65	H66	0.986113
O65	H67	0.963685

Solvation input


CPCM Dielectric	-0.15980901Eh
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	-1926.11406118	Eh
Nuclear Repulsion	3392.91225327	Eh
Electronic Energy	-5319.02631445	Eh
One Electron Energy	-9429.06904704	Eh
Two Electron Energy	4110.04273260	Eh
Potential Energy	-3840.02086734	Eh
Kinetic Energy	1913.90680616	Eh
Virial Ratio	2.00637819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.46145	1.51946	2.98090
y	0.94875	-2.63295	-1.68419
z	-22.94669	21.81426	-1.13244
μ [Debye]			9.16624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11406118	Eh
Dispersion correction	-0.03484083	Eh
Final Single Point Energy	-1925.91049889	Eh
CPCM Dielectric	-0.15980901	Eh
Nuclear Repulsion	3392.91225327	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495637
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42BF3O21
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 )

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