captafol_trans_CONF14_octanol

Title:	captafol_trans_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400430
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_CONF14_octanol
Cl	1.081128	-0.955551	-1.698768
Cl	3.130965	0.981611	-1.004641
Cl	3.297471	-1.965484	0.359289
Cl	2.677735	0.260245	2.094709
S	0.507489	1.426634	-0.022193
O	-1.109349	-0.291628	1.914113
O	-1.464084	1.358459	-2.313839
N	-0.968088	0.637499	-0.182705
C	-2.788243	-0.763120	0.189616
C	-3.132591	0.213870	-0.939867
C	-3.914565	-1.155620	1.135307
C	-4.024553	1.381733	-0.477641
C	-1.569209	-0.138938	0.817239
C	-1.793469	0.793365	-1.311051
C	-5.028268	-0.164273	1.200312
C	-5.086870	0.949637	0.480593
C	1.706130	0.101071	-0.435957
C	2.076820	-0.757348	0.783543
H	-2.390845	-1.674682	-0.274610
H	-3.586899	-0.288247	-1.793132
H	-3.514523	-1.329678	2.138201
H	-4.321260	-2.121579	0.825024
H	-4.472419	1.850247	-1.355268
H	-3.425057	2.167205	-0.002530
H	-5.838212	-0.402140	1.881084
H	-5.934443	1.616019	0.595392
H	1.194652	-1.282450	1.143557

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	1.761184
Cl2	C17	1.768872
Cl3	C18	1.769060
Cl4	C18	1.765149
S5	C17	1.834409
S5	N8	1.681019
O6	C13	1.199132
O7	C14	1.197251
N8	C14	1.406667
N8	C13	1.401460
C9	H19	1.097441
C9	C11	1.522166
C9	C10	1.532585
C9	C13	1.506505
C10	C12	1.540504
C10	H20	1.089302
C10	C14	1.505603
C11	C15	1.492424
C11	H21	1.093676
C11	H22	1.093048
C12	H24	1.096400
C12	H23	1.091017
C12	C16	1.494469
C15	C16	1.327488
C15	H25	1.084454
C16	H26	1.084262
C17	C18	1.536709
C18	H27	1.087917

Solvation input


CPCM Dielectric	-0.02548701Eh
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	-2830.80264567	Eh
Nuclear Repulsion	2165.89278859	Eh
Electronic Energy	-4996.69543426	Eh
One Electron Energy	-8210.48958881	Eh
Two Electron Energy	3213.79415456	Eh
Potential Energy	-5655.86235790	Eh
Kinetic Energy	2825.05971223	Eh
Virial Ratio	2.00203285
Dispersion correction	-0.015573375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.08827	41.77683	-2.31144
y	0.71360	-1.69372	-0.98012
z	3.27337	-3.22334	0.05003
μ [Debye]			6.38285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.80264567	Eh
Final Single Point Energy	-2830.81821904
CPCM Dielectric	-0.02548701	Eh
Nuclear Repulsion	2165.89278859	Eh
Dispersion correction	-0.015573375	Eh

Report data

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