Cadusafos_CONF1056_octanol

Title:	Cadusafos_CONF1056_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387051
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF1056_octanol
S	1.610836	0.981386	-0.451701
S	-0.736531	-1.335208	-0.518278
P	-0.257324	0.498428	0.308392
O	-1.233182	1.481007	-0.497100
O	-0.358208	0.567582	1.790910
C	2.716395	0.392008	0.914394
C	-2.332966	-1.669030	0.376774
C	4.050503	1.120983	0.772339
C	-3.324524	-2.275027	-0.611316
C	2.837230	-1.119254	0.915640
C	-2.069701	-2.523471	1.601405
C	4.844352	0.806905	-0.485738
C	-2.920418	-3.615881	-1.202531
C	-1.349759	2.875201	-0.137757
C	-2.765523	3.317413	-0.403596
H	2.249204	0.724760	1.841393
H	-2.729868	-0.701618	0.689366
H	4.643267	0.849513	1.650861
H	3.878526	2.197420	0.844248
H	-4.272183	-2.385851	-0.075375
H	-3.508758	-1.556477	-1.412777
H	1.885590	-1.596044	1.150247
H	3.554293	-1.429213	1.679264
H	3.175767	-1.508224	-0.044317
H	-1.418516	-2.008430	2.306178
H	-1.602368	-3.474972	1.348459
H	-3.011740	-2.736507	2.112321
H	5.102555	-0.250283	-0.555480
H	5.779199	1.368386	-0.490291
H	4.304553	1.077823	-1.395386
H	-3.689822	-3.972877	-1.887993
H	-2.790708	-4.380918	-0.436281
H	-1.990736	-3.552758	-1.772318
H	-0.640337	3.444341	-0.741266
H	-1.092200	3.023020	0.912913
H	-3.039134	3.180484	-1.450492
H	-3.476864	2.771672	0.217577
H	-2.861366	4.378581	-0.170116

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.853603
S1	P3	2.073888
S2	P3	2.067666
S2	C7	1.860419
P3	O5	1.487555
P3	O4	1.602054
O4	C14	1.444470
C6	H16	1.090100
C6	C10	1.516086
C6	C8	1.526902
C7	H17	1.091389
C7	C11	1.516278
C7	C9	1.525366
C8	H18	1.094014
C8	H19	1.092458
C8	C12	1.520394
C9	C13	1.520107
C9	H20	1.094336
C9	H21	1.092060
C10	H23	1.092417
C10	H22	1.089949
C10	H24	1.089689
C11	H25	1.089043
C11	H26	1.089833
C11	H27	1.092638
C12	H29	1.090514
C12	H30	1.091897
C12	H28	1.090495
C13	H32	1.090525
C13	H33	1.092223
C13	H31	1.090544
C14	H35	1.091831
C14	C15	1.506854
C14	H34	1.091523
C15	H38	1.090769
C15	H36	1.090690
C15	H37	1.090731

Solvation input


CPCM Dielectric	-0.01957172Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32697686	Eh
Nuclear Repulsion	1548.87523184	Eh
Electronic Energy	-3232.20220871	Eh
One Electron Energy	-5395.93387554	Eh
Two Electron Energy	2163.73166684	Eh
Potential Energy	-3361.85335932	Eh
Kinetic Energy	1678.52638246	Eh
Virial Ratio	2.00286001
Dispersion correction	-0.016694585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45407	0.31518	-0.13889
y	-6.38354	6.55874	0.17519
z	1.96092	-2.15306	-0.19214
μ [Debye]			0.74929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32697686	Eh
Final Single Point Energy	-1683.34367145
CPCM Dielectric	-0.01957172	Eh
Nuclear Repulsion	1548.87523184	Eh
Dispersion correction	-0.016694585	Eh

Report data

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