Prothiofos_CONF672_octanol

Title:	Prothiofos_CONF672_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394017
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF672_octanol
Cl	-0.949679	2.566162	-1.465351
Cl	-5.551962	0.434198	0.304792
S	1.718351	-2.084617	0.835515
S	0.888580	0.781631	2.278663
P	1.357953	-0.066886	0.624955
O	0.227693	0.078215	-0.558633
O	2.626496	0.462155	-0.174814
C	2.041827	-2.651502	-0.885992
C	3.504105	-2.616124	-1.289036
C	4.393802	-3.516681	-0.449939
C	-1.110456	0.139506	-0.309927
C	2.859617	1.882736	-0.353455
C	-1.803765	1.275381	-0.714559
C	-1.798559	-0.900556	0.294811
C	4.029066	2.317084	0.490688
C	-3.174362	1.370357	-0.534902
C	-3.166574	-0.815487	0.490698
C	-3.842144	0.320531	0.073643
H	1.416175	-2.076224	-1.567791
H	1.661195	-3.674523	-0.897658
H	3.545244	-2.934803	-2.334837
H	3.874436	-1.590582	-1.267895
H	4.050375	-4.552773	-0.478359
H	5.420012	-3.499752	-0.818334
H	4.419590	-3.202741	0.594912
H	3.055755	2.021520	-1.415941
H	1.965434	2.456636	-0.102991
H	-1.270379	-1.792738	0.607229
H	4.232249	3.372839	0.306392
H	3.819084	2.196193	1.553560
H	4.930899	1.755119	0.245810
H	-3.705305	2.254962	-0.860281
H	-3.692670	-1.633030	0.964077

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	C13	1.720252
Cl2	C18	1.729112
S3	C8	1.841082
S3	P5	2.060452
S4	P5	1.917040
P5	O6	1.642992
P5	O7	1.590194
O6	C11	1.362444
O7	C12	1.450623
C8	C9	1.517219
C8	H19	1.089603
C8	H20	1.091599
C9	H21	1.094051
C9	H22	1.090563
C9	C10	1.518765
C10	H24	1.090462
C10	H25	1.091301
C10	H23	1.091896
C11	C13	1.390905
C11	C14	1.385974
C12	H26	1.089315
C12	H27	1.091630
C12	C15	1.506269
C13	C16	1.385580
C14	C17	1.384584
C14	H28	1.082852
C15	H31	1.090446
C15	H29	1.090810
C15	H30	1.090139
C16	C18	1.385061
C16	H32	1.081803
C17	H33	1.081315
C17	C18	1.385953

Solvation input


CPCM Dielectric	-0.01589225Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01209856	Eh
Nuclear Repulsion	2113.60580379	Eh
Electronic Energy	-4750.61790234	Eh
One Electron Energy	-7839.15288019	Eh
Two Electron Energy	3088.53497785	Eh
Potential Energy	-5268.00992247	Eh
Kinetic Energy	2630.99782391	Eh
Virial Ratio	2.00228593
Dispersion correction	-0.017912001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.17773	-38.20966	0.96807
y	-14.80893	13.94325	-0.86568
z	-4.91796	3.19524	-1.72272
μ [Debye]			5.48364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01209856	Eh
Final Single Point Energy	-2637.03001056
CPCM Dielectric	-0.01589225	Eh
Nuclear Repulsion	2113.60580379	Eh
Dispersion correction	-0.017912001	Eh

Report data

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