captafol_trans_CONF11_octanol

Title:	captafol_trans_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400432
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_CONF11_octanol
Cl	1.050700	0.166993	-1.852983
Cl	3.043949	1.440665	-0.172994
Cl	3.484007	-1.687783	-0.922782
Cl	2.874213	-1.069355	1.832429
S	0.479500	0.919712	0.966988
O	-0.978519	-1.755415	1.133911
O	-1.583068	2.370479	-0.678929
N	-0.976419	0.387974	0.315366
C	-2.965232	-0.808528	0.066035
C	-2.946913	0.353872	-0.935007
C	-3.882713	-0.562078	1.274615
C	-4.266463	1.078117	-1.200352
C	-1.546940	-0.862657	0.568428
C	-1.810401	1.217129	-0.453404
C	-5.196419	0.020456	0.863049
C	-5.355394	0.753877	-0.231722
C	1.719433	0.269607	-0.226603
C	2.232165	-1.117495	0.186636
H	-3.234585	-1.750785	-0.410568
H	-2.575116	-0.044614	-1.886625
H	-3.404751	0.112868	1.994800
H	-4.029561	-1.504260	1.803845
H	-4.612232	0.842069	-2.208868
H	-4.103548	2.160256	-1.209287
H	-6.040718	-0.156460	1.519670
H	-6.332554	1.162928	-0.464403
H	1.410202	-1.829987	0.167962

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	1.761490
Cl2	C17	1.768783
Cl3	C18	1.767242
Cl4	C18	1.767251
S5	N8	1.681385
S5	C17	1.839764
O6	C13	1.199954
O7	C14	1.196979
N8	C14	1.405002
N8	C13	1.397717
C9	C11	1.537262
C9	H19	1.089748
C9	C10	1.534143
C9	C13	1.505616
C10	H20	1.096632
C10	C12	1.528447
C10	C14	1.506258
C11	H21	1.096661
C11	H22	1.090576
C11	C15	1.494843
C12	H24	1.094370
C12	H23	1.091961
C12	C16	1.493033
C15	H25	1.084108
C15	C16	1.327292
C16	H26	1.084576
C17	C18	1.535484
C18	H27	1.087942

Solvation input


CPCM Dielectric	-0.02389221Eh
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	-2830.80227494	Eh
Nuclear Repulsion	2158.21043874	Eh
Electronic Energy	-4989.01271369	Eh
One Electron Energy	-8195.17786246	Eh
Two Electron Energy	3206.16514877	Eh
Potential Energy	-5655.86366582	Eh
Kinetic Energy	2825.06139087	Eh
Virial Ratio	2.00203213
Dispersion correction	-0.015384311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.05944	42.76638	-2.29306
y	0.51908	-1.27132	-0.75224
z	0.81620	-1.43852	-0.62232
μ [Debye]			6.33478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.80227494	Eh
Final Single Point Energy	-2830.81765926
CPCM Dielectric	-0.02389221	Eh
Nuclear Repulsion	2158.21043874	Eh
Dispersion correction	-0.015384311	Eh

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