/8H2O/8h2O-BF3/water CONF31

Title:	/8H2O/8h2O-BF3/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495899
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 CONF31_orca
B	1.487833	0.810976	0.487622
F	2.266439	1.715389	1.194642
F	0.418230	1.472312	-0.129680
F	2.246442	0.153869	-0.479981
O	1.002716	-0.219483	1.451877
H	0.447889	0.149260	2.226891
H	0.469912	-1.051496	1.027625
H	1.013967	0.056705	-2.413987
H	-1.970776	1.384389	-2.034730
O	-0.249797	-2.101393	0.523828
H	-1.119877	-1.704318	0.279342
O	-0.459450	0.686198	3.316404
H	-1.224694	1.007085	2.773496
H	0.176896	-2.405000	-0.314865
H	-0.046906	1.482536	3.669738
O	0.434035	-0.443491	-3.001288
H	0.761504	-0.267347	-3.890133
O	-2.100072	0.470910	-2.318690
H	-1.213455	0.177593	-2.610730
O	-2.426215	1.431407	1.650568
H	-2.540393	0.622423	1.103849
H	-1.920972	2.028868	1.078237
O	0.973419	-2.864081	-1.741276
H	1.904050	-2.770295	-1.502173
H	0.788855	-2.083477	-2.301066
O	-2.527564	-0.780992	-0.005839
H	-2.404121	-0.349158	-0.888284
H	-3.333686	-1.300798	-0.073064

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	1.492304
B1	F2	1.387108
B1	F4	1.394106
B1	F3	1.400885
O5	H6	1.021984
O5	H7	1.075228
H8	O16	0.965111
H9	O18	0.965295
O10	H14	0.988762
O10	H11	0.987158
O12	H13	0.991623
O12	H15	0.963946
O16	H17	0.963487
O18	H19	0.978474
O20	H21	0.983053
O20	H22	0.969429
O23	H24	0.965422
O23	H25	0.978147
O26	H28	0.961535
O26	H27	0.990166

Solvation input


CPCM Dielectric	-0.07952981Eh
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	-934.31515658	Eh
Nuclear Repulsion	944.17062485	Eh
Electronic Energy	-1878.48578143	Eh
One Electron Energy	-3176.50582682	Eh
Two Electron Energy	1298.02004538	Eh
Potential Energy	-1862.83251294	Eh
Kinetic Energy	928.51735636	Eh
Virial Ratio	2.00624415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.10983	14.85825	-1.25159
y	-8.80944	9.19724	0.38780
z	-5.11713	2.53189	-2.58525
μ [Debye]			7.36699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31515658	Eh
Dispersion correction	-0.01158744	Eh
Final Single Point Energy	-934.2322125	Eh
CPCM Dielectric	-0.07952981	Eh
Nuclear Repulsion	944.17062485	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF31_orca
B	1.489385	0.807161	0.489591
F	2.277441	1.708966	1.190112
F	0.423233	1.475482	-0.123490
F	2.240601	0.150550	-0.484893
O	1.003287	-0.224111	1.453517
H	0.448249	0.147622	2.230288
H	0.468526	-1.057168	1.030240
H	1.020056	0.064047	-2.419676
H	-1.962326	1.380964	-2.023310
O	-0.250715	-2.108634	0.526394
H	-1.118595	-1.708248	0.279199
O	-0.459848	0.692705	3.317555
H	-1.231686	0.997234	2.774920
H	0.177266	-2.408967	-0.314480
H	-0.051841	1.497758	3.655545
O	0.434099	-0.438977	-2.997433
H	0.754285	-0.267183	-3.889997
O	-2.100898	0.474249	-2.317646
H	-1.217106	0.174521	-2.609421
O	-2.426558	1.430496	1.647511
H	-2.535402	0.623738	1.101028
H	-1.938210	2.031366	1.073409
O	0.975828	-2.862727	-1.744418
H	1.904547	-2.767707	-1.506798
H	0.789351	-2.078403	-2.296069
O	-2.523978	-0.781681	-0.004608
H	-2.399711	-0.348371	-0.887548
H	-3.335065	-1.296081	-0.071165

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	1.492972
B1	F2	1.387449
B1	F4	1.394662
B1	F3	1.399715
O5	H6	1.024512
O5	H7	1.076623
H8	O16	0.964459
H9	O18	0.963311
O10	H14	0.990170
O10	H11	0.987234
O12	H13	0.991426
O12	H15	0.963752
O16	H17	0.963692
O18	H19	0.977782
O20	H21	0.980484
O20	H22	0.963910
O23	H24	0.963333
O23	H25	0.976861
O26	H28	0.962756
O26	H27	0.991354

Solvation input


CPCM Dielectric	-0.07960382Eh
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	-934.31523443	Eh
Nuclear Repulsion	944.08668961	Eh
Electronic Energy	-1878.40192404	Eh
One Electron Energy	-3176.31278871	Eh
Two Electron Energy	1297.91086467	Eh
Potential Energy	-1862.84069436	Eh
Kinetic Energy	928.52545993	Eh
Virial Ratio	2.00623545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14947	14.86809	-1.28139
y	-8.78611	9.17731	0.39120
z	-5.12146	2.53424	-2.58722
μ [Debye]			7.40563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31523443	Eh
Dispersion correction	-0.01158568	Eh
Final Single Point Energy	-934.23237123	Eh
CPCM Dielectric	-0.07960382	Eh
Nuclear Repulsion	944.08668961	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF31_orca
B	1.488821	0.800050	0.488962
F	2.287095	1.699717	1.181537
F	0.422373	1.471831	-0.117047
F	2.231023	0.139194	-0.490891
O	1.003637	-0.228645	1.456592
H	0.446949	0.148158	2.232087
H	0.468978	-1.064934	1.036425
H	1.027177	0.073406	-2.425896
H	-1.954318	1.380357	-2.008198
O	-0.249620	-2.116803	0.531420
H	-1.116594	-1.715053	0.282365
O	-0.463887	0.700608	3.313705
H	-1.229760	1.007438	2.765186
H	0.179182	-2.412963	-0.311354
H	-0.051305	1.505636	3.645603
O	0.435610	-0.432872	-2.994927
H	0.748127	-0.264990	-3.891070
O	-2.098420	0.478778	-2.313209
H	-1.215833	0.176681	-2.604611
O	-2.435277	1.427016	1.645393
H	-2.534727	0.621017	1.098515
H	-1.960430	2.034843	1.070958
O	0.977183	-2.858954	-1.746317
H	1.905824	-2.764398	-1.511680
H	0.789593	-2.072306	-2.293136
O	-2.518052	-0.784663	-0.004722
H	-2.394605	-0.347836	-0.886794
H	-3.334509	-1.291709	-0.070460

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	1.493293
B1	F2	1.387913
B1	F4	1.395603
B1	F3	1.398516
O5	H6	1.026292
O5	H7	1.077859
H8	O16	0.964399
H9	O18	0.962622
O10	H14	0.990883
O10	H11	0.987459
O12	H13	0.990747
O12	H15	0.963561
O16	H17	0.963807
O18	H19	0.977311
O20	H21	0.979081
O20	H22	0.961722
O23	H24	0.962481
O23	H25	0.976225
O26	H28	0.963338
O26	H27	0.992022

Solvation input


CPCM Dielectric	-0.07972904Eh
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	-934.31532812	Eh
Nuclear Repulsion	944.39090306	Eh
Electronic Energy	-1878.70623118	Eh
One Electron Energy	-3176.91901169	Eh
Two Electron Energy	1298.21278051	Eh
Potential Energy	-1862.84728220	Eh
Kinetic Energy	928.53195408	Eh
Virial Ratio	2.00622851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14589	14.86202	-1.28387
y	-8.70663	9.12591	0.41928
z	-5.10914	2.51971	-2.58943
μ [Debye]			7.42329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31532812	Eh
Dispersion correction	-0.01159135	Eh
Final Single Point Energy	-934.23242101	Eh
CPCM Dielectric	-0.07972904	Eh
Nuclear Repulsion	944.39090306	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF31_orca
B	1.487560	0.786147	0.486232
F	2.300885	1.684058	1.164772
F	0.419218	1.461568	-0.108630
F	2.216334	0.116410	-0.499779
O	1.005307	-0.236776	1.461864
H	0.445531	0.147876	2.233178
H	0.470640	-1.076828	1.045798
H	1.037465	0.086735	-2.435330
H	-1.940185	1.383405	-1.980812
O	-0.246108	-2.129921	0.541357
H	-1.112324	-1.726878	0.290290
O	-0.465369	0.715430	3.305685
H	-1.235478	1.011388	2.756853
H	0.183306	-2.420054	-0.303631
H	-0.053134	1.527607	3.621228
O	0.438222	-0.422146	-2.994252
H	0.740710	-0.259008	-3.894763
O	-2.091881	0.488768	-2.302400
H	-1.210935	0.184607	-2.596056
O	-2.449309	1.422363	1.643382
H	-2.536048	0.617073	1.094016
H	-1.998402	2.045564	1.066131
O	0.977223	-2.851594	-1.748507
H	1.907162	-2.759211	-1.519022
H	0.788077	-2.061410	-2.289262
O	-2.508115	-0.790338	-0.004546
H	-2.384304	-0.349991	-0.885513
H	-3.331801	-1.286231	-0.069725

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	1.493585
B1	F2	1.388581
B1	F4	1.397096
B1	F3	1.396928
O5	H6	1.027731
O5	H7	1.079197
H8	O16	0.964596
H9	O18	0.962708
O10	H14	0.991251
O10	H11	0.987830
O12	H13	0.990896
O12	H15	0.963917
O16	H17	0.963864
O18	H19	0.977146
O20	H21	0.978682
O20	H22	0.961725
O23	H24	0.962281
O23	H25	0.976004
O26	H28	0.963648
O26	H27	0.992642

Solvation input


CPCM Dielectric	-0.07975334Eh
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	-934.31548120	Eh
Nuclear Repulsion	945.01585874	Eh
Electronic Energy	-1879.33133994	Eh
One Electron Energy	-3178.19073763	Eh
Two Electron Energy	1298.85939770	Eh
Potential Energy	-1862.84320335	Eh
Kinetic Energy	928.52772216	Eh
Virial Ratio	2.00623326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14685	14.84189	-1.30497
y	-8.55660	9.01878	0.46218
z	-5.07938	2.48331	-2.59607
μ [Debye]			7.47830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3154812	Eh
Dispersion correction	-0.01160266	Eh
Final Single Point Energy	-934.23245668	Eh
CPCM Dielectric	-0.07975334	Eh
Nuclear Repulsion	945.01585874	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF31_orca
B	1.487381	0.773145	0.483010
F	2.307411	1.674736	1.148539
F	0.417295	1.447355	-0.107810
F	2.210518	0.095328	-0.502453
O	1.008039	-0.242957	1.467476
H	0.443274	0.148378	2.231761
H	0.474974	-1.086094	1.054384
H	1.043819	0.093741	-2.442352
H	-1.928424	1.390246	-1.957686
O	-0.241283	-2.138998	0.550003
H	-1.107973	-1.735979	0.300074
O	-0.467849	0.727916	3.295266
H	-1.238820	1.021600	2.746240
H	0.186751	-2.424523	-0.296858
H	-0.053666	1.541881	3.603199
O	0.440067	-0.413622	-2.997727
H	0.737429	-0.252185	-3.900014
O	-2.083066	0.499548	-2.289379
H	-1.203071	0.196617	-2.588159
O	-2.466066	1.417590	1.642991
H	-2.540595	0.611425	1.091527
H	-2.031928	2.053221	1.064552
O	0.974271	-2.845520	-1.749936
H	1.906042	-2.756473	-1.524644
H	0.784777	-2.053244	-2.288023
O	-2.501087	-0.796442	-0.003122
H	-2.376108	-0.351932	-0.882020
H	-3.327865	-1.286136	-0.070155

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	1.493789
B1	F2	1.388612
B1	F4	1.397677
B1	F3	1.395963
O5	H6	1.027733
O5	H7	1.079668
H8	O16	0.964560
H9	O18	0.962952
O10	H14	0.990914
O10	H11	0.987948
O12	H13	0.990998
O12	H15	0.963799
O16	H17	0.963643
O18	H19	0.977460
O20	H21	0.979576
O20	H22	0.962857
O23	H24	0.962748
O23	H25	0.976292
O26	H28	0.963253
O26	H27	0.992809

Solvation input


CPCM Dielectric	-0.07979613Eh
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	-934.31557963	Eh
Nuclear Repulsion	945.56491269	Eh
Electronic Energy	-1879.88049232	Eh
One Electron Energy	-3179.30921130	Eh
Two Electron Energy	1299.42871898	Eh
Potential Energy	-1862.84083317	Eh
Kinetic Energy	928.52525354	Eh
Virial Ratio	2.00623605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14833	14.83583	-1.31249
y	-8.42093	8.91667	0.49574
z	-5.04320	2.44397	-2.59923
μ [Debye]			7.50773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31557963	Eh
Dispersion correction	-0.01161116	Eh
Final Single Point Energy	-934.23247252	Eh
CPCM Dielectric	-0.07979613	Eh
Nuclear Repulsion	945.56491269	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF31_orca
B	1.489225	0.762164	0.479867
F	2.307992	1.671748	1.134810
F	0.417174	1.430367	-0.113622
F	2.213641	0.076802	-0.498854
O	1.012318	-0.246955	1.472817
H	0.441309	0.149794	2.228641
H	0.481194	-1.091835	1.061190
H	1.048431	0.097109	-2.448976
H	-1.916816	1.400234	-1.936124
O	-0.235187	-2.144845	0.557536
H	-1.102998	-1.742627	0.310770
O	-0.470120	0.738919	3.283896
H	-1.245956	1.026624	2.737663
H	0.189965	-2.427434	-0.291059
H	-0.056870	1.555933	3.584973
O	0.441210	-0.406755	-3.003622
H	0.735361	-0.245940	-3.906901
O	-2.072334	0.511757	-2.273857
H	-1.193575	0.211335	-2.580459
O	-2.482997	1.413439	1.642977
H	-2.550088	0.606150	1.090461
H	-2.058226	2.055447	1.063989
O	0.967741	-2.841520	-1.751664
H	1.901532	-2.757404	-1.530414
H	0.779406	-2.048493	-2.289647
O	-2.496145	-0.802245	0.000688
H	-2.367701	-0.353536	-0.875405
H	-3.323259	-1.289602	-0.070893

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	1.388046
B1	F4	1.397281
B1	F3	1.395714
B1	O5	1.493891
O5	H7	1.079515
O5	H6	1.027001
H8	O16	0.964484
H9	O18	0.963141
O10	H14	0.990315
O10	H11	0.987810
O12	H13	0.991497
O12	H15	0.963813
O16	H17	0.963483
O18	H19	0.977996
O20	H21	0.980556
O20	H22	0.963240
O23	H24	0.963324
O23	H25	0.976621
O26	H28	0.962683
O26	H27	0.992661

Solvation input


CPCM Dielectric	-0.07979740Eh
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	-934.31561740	Eh
Nuclear Repulsion	946.01108203	Eh
Electronic Energy	-1880.32669944	Eh
One Electron Energy	-3180.22036185	Eh
Two Electron Energy	1299.89366242	Eh
Potential Energy	-1862.84178709	Eh
Kinetic Energy	928.52616968	Eh
Virial Ratio	2.00623509

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.16521	14.84629	-1.31892
y	-8.31164	8.82534	0.51370
z	-5.01370	2.40558	-2.60812
μ [Debye]			7.54265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3156174	Eh
Dispersion correction	-0.01161706	Eh
Final Single Point Energy	-934.23247506	Eh
CPCM Dielectric	-0.0797974	Eh
Nuclear Repulsion	946.01108203	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF31_orca
B	1.489225	0.762164	0.479867
F	2.307992	1.671748	1.134810
F	0.417174	1.430367	-0.113622
F	2.213641	0.076802	-0.498854
O	1.012318	-0.246955	1.472817
H	0.441309	0.149794	2.228641
H	0.481194	-1.091835	1.061190
H	1.048431	0.097109	-2.448976
H	-1.916816	1.400234	-1.936124
O	-0.235187	-2.144845	0.557536
H	-1.102998	-1.742627	0.310770
O	-0.470120	0.738919	3.283896
H	-1.245956	1.026624	2.737663
H	0.189965	-2.427434	-0.291059
H	-0.056870	1.555933	3.584973
O	0.441210	-0.406755	-3.003622
H	0.735361	-0.245940	-3.906901
O	-2.072334	0.511757	-2.273857
H	-1.193575	0.211335	-2.580459
O	-2.482997	1.413439	1.642977
H	-2.550088	0.606150	1.090461
H	-2.058226	2.055447	1.063989
O	0.967741	-2.841520	-1.751664
H	1.901532	-2.757404	-1.530414
H	0.779406	-2.048493	-2.289647
O	-2.496145	-0.802245	0.000688
H	-2.367701	-0.353536	-0.875405
H	-3.323259	-1.289602	-0.070893

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	1.388046
B1	F4	1.397281
B1	F3	1.395714
B1	O5	1.493891
O5	H7	1.079515
O5	H6	1.027001
H8	O16	0.964484
H9	O18	0.963141
O10	H14	0.990315
O10	H11	0.987810
O12	H13	0.991497
O12	H15	0.963813
O16	H17	0.963483
O18	H19	0.977996
O20	H21	0.980556
O20	H22	0.963240
O23	H24	0.963324
O23	H25	0.976621
O26	H28	0.962683
O26	H27	0.992661

Solvation input


CPCM Dielectric	-0.07979637Eh
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	-934.31560270	Eh
Nuclear Repulsion	946.01108203	Eh
Electronic Energy	-1880.32668474	Eh
One Electron Energy	-3180.21975762	Eh
Two Electron Energy	1299.89307288	Eh
Potential Energy	-1862.84083233	Eh
Kinetic Energy	928.52522963	Eh
Virial Ratio	2.00623610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.16521	14.84624	-1.31897
y	-8.31164	8.82534	0.51371
z	-5.01370	2.40561	-2.60809
μ [Debye]			7.54264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3156027	Eh
Dispersion correction	-0.01161706	Eh
Final Single Point Energy	-934.23246036	Eh
CPCM Dielectric	-0.07979637	Eh
Nuclear Repulsion	946.01108203	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