captafol_trans_CONF8_octanol

Title:	captafol_trans_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400422
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
captafol_trans_CONF8_octanol
Cl	1.168319	-0.349889	-1.958532
Cl	3.216818	1.188838	-0.589681
Cl	3.262008	-2.051958	-0.276054
Cl	2.617976	-0.507369	2.077525
S	0.576905	1.382361	0.371407
O	-0.939190	-0.779548	1.870802
O	-1.480499	1.905931	-1.758462
N	-0.906670	0.640783	0.070923
C	-2.849501	-0.646012	0.367784
C	-3.046781	0.286152	-0.834873
C	-3.930223	-0.523759	1.455995
C	-4.256754	1.226221	-0.702854
C	-1.483774	-0.320284	0.905030
C	-1.761097	1.058367	-0.959663
C	-5.281381	-0.382478	0.822741
C	-5.438575	0.453455	-0.198870
C	1.754844	0.213942	-0.395140
C	2.050984	-1.010749	0.486219
H	-2.819396	-1.685090	0.030168
H	-3.167016	-0.297519	-1.750494
H	-3.728667	0.355602	2.077922
H	-3.884768	-1.387899	2.116809
H	-4.463338	1.697333	-1.662591
H	-4.021785	2.034259	-0.000866
H	-6.112827	-0.952780	1.218854
H	-6.403482	0.593013	-0.670953
H	1.143895	-1.596902	0.617011

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.762416
Cl2	C17	1.767947
Cl3	C18	1.769677
Cl4	C18	1.762704
S5	C17	1.827659
S5	N8	1.685593
O6	C13	1.200088
O7	C14	1.197990
N8	C13	1.397295
N8	C14	1.402330
C9	H19	1.092966
C9	C10	1.534351
C9	C11	1.538541
C9	C13	1.503310
C10	C12	1.537919
C10	H20	1.092470
C10	C14	1.504949
C11	H22	1.088797
C11	C15	1.498866
C11	H21	1.095762
C12	C16	1.499289
C12	H23	1.088907
C12	H24	1.095866
C15	H25	1.083260
C15	C16	1.329354
C16	H26	1.083229
C17	C18	1.537648
C18	H27	1.087884

Solvation input


CPCM Dielectric	-0.02594407Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2830.80369829	Eh
Nuclear Repulsion	2158.57087759	Eh
Electronic Energy	-4989.37457588	Eh
One Electron Energy	-8195.85390663	Eh
Two Electron Energy	3206.47933075	Eh
Potential Energy	-5655.87563010	Eh
Kinetic Energy	2825.07193180	Eh
Virial Ratio	2.00202889
Dispersion correction	-0.015480985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.27829	42.87960	-2.39870
y	1.00825	-1.84997	-0.84171
z	2.83332	-2.93402	-0.10070
μ [Debye]			6.46654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.80369829	Eh
Final Single Point Energy	-2830.81917928
CPCM Dielectric	-0.02594407	Eh
Nuclear Repulsion	2158.57087759	Eh
Dispersion correction	-0.015480985	Eh

Report data

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