Prothiofos_CONF391_octanol

Title:	Prothiofos_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394143
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_CONF391_octanol
Cl	-1.014935	1.789070	-2.180276
Cl	-5.245910	-0.981287	-0.369612
S	1.380055	-0.604299	-1.027589
S	1.620889	-0.304186	2.362050
P	1.375350	0.590674	0.677817
O	-0.003622	1.463305	0.533424
O	2.324088	1.828885	0.359602
C	1.534713	-2.298721	-0.356239
C	2.967831	-2.720822	-0.094266
C	3.025960	-4.141396	0.448014
C	-1.212797	0.861294	0.340272
C	3.712795	1.866811	0.744921
C	-1.816964	0.951828	-0.909705
C	-1.867175	0.207105	1.371183
C	4.602681	1.159218	-0.246922
C	-3.062119	0.389974	-1.135166
C	-3.111575	-0.363101	1.159323
C	-3.694167	-0.270374	-0.093773
H	1.076249	-2.924898	-1.124230
H	0.915585	-2.376639	0.537056
H	3.543801	-2.649200	-1.019489
H	3.425135	-2.035032	0.621180
H	2.584732	-4.856299	-0.248825
H	4.057454	-4.447990	0.624196
H	2.490270	-4.226483	1.395036
H	3.956494	2.926577	0.798561
H	3.826219	1.447816	1.747146
H	-1.411072	0.155642	2.350553
H	4.428106	0.083556	-0.264667
H	4.468708	1.549998	-1.255984
H	5.642700	1.319948	0.039110
H	-3.524509	0.466302	-2.109678
H	-3.616558	-0.869612	1.969896

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	1.720051
Cl2	C18	1.728985
S3	C8	1.829124
S3	P5	2.082401
S4	P5	1.922942
P5	O6	1.638261
P5	O7	1.592021
O6	C11	1.364489
O7	C12	1.441671
C8	C9	1.516782
C8	H20	1.089664
C8	H19	1.091832
C9	H22	1.091466
C9	C10	1.521669
C9	H21	1.092204
C10	H23	1.091491
C10	H25	1.091354
C10	H24	1.090422
C11	C14	1.385262
C11	C13	1.391279
C12	H27	1.092189
C12	H26	1.088747
C12	C15	1.508754
C13	C16	1.384530
C14	C17	1.385118
C14	H28	1.081593
C15	H29	1.089881
C15	H31	1.090545
C15	H30	1.090350
C16	H32	1.081344
C16	C18	1.385656
C17	H33	1.081013
C17	C18	1.385013

Solvation input


CPCM Dielectric	-0.01433642Eh
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	-2637.00947648	Eh
Nuclear Repulsion	2137.16560552	Eh
Electronic Energy	-4774.17508200	Eh
One Electron Energy	-7886.46503582	Eh
Two Electron Energy	3112.28995382	Eh
Potential Energy	-5268.02630784	Eh
Kinetic Energy	2631.01683136	Eh
Virial Ratio	2.00227769
Dispersion correction	-0.017849008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.04414	-35.99798	1.04616
y	-17.00461	16.14805	-0.85656
z	6.40320	-6.59762	-0.19442
μ [Debye]			3.47208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00947648	Eh
Final Single Point Energy	-2637.02732549
CPCM Dielectric	-0.01433642	Eh
Nuclear Repulsion	2137.16560552	Eh
Dispersion correction	-0.017849008	Eh

Report data

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