Prothiofos_CONF724_octanol

Title:	Prothiofos_CONF724_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393997
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_CONF724_octanol
Cl	-1.930733	-2.011005	1.280207
Cl	-5.293659	1.659723	-0.738470
S	2.473732	-1.198160	1.417241
S	1.186388	1.825801	1.509029
P	1.436752	0.275517	0.411333
O	0.102935	-0.504673	-0.101147
O	2.111122	0.499887	-1.022792
C	2.198232	-2.729904	0.443000
C	2.863997	-2.793170	-0.918055
C	4.372071	-2.624582	-0.880809
C	-1.127380	0.059298	-0.241215
C	3.369264	1.195952	-1.153270
C	-2.204549	-0.585542	0.356006
C	-1.343348	1.208115	-0.985752
C	3.149834	2.585677	-1.693915
C	-3.492812	-0.102487	0.200729
C	-2.625328	1.709515	-1.137882
C	-3.687983	1.048743	-0.543880
H	1.125228	-2.902903	0.380256
H	2.605286	-3.499800	1.102629
H	2.617611	-3.776739	-1.328641
H	2.413001	-2.067347	-1.596082
H	4.837671	-3.370986	-0.234172
H	4.799160	-2.739745	-1.877452
H	4.664506	-1.641194	-0.510276
H	3.896217	1.228129	-0.196379
H	3.969765	0.597646	-1.837733
H	-0.516577	1.708794	-1.472067
H	4.117019	3.061678	-1.860762
H	2.621736	2.563486	-2.647789
H	2.586372	3.204033	-0.995518
H	-4.325124	-0.616056	0.661637
H	-2.784408	2.605579	-1.721440

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	1.720775
Cl2	C18	1.728976
S3	C8	1.836106
S3	P5	2.063711
S4	P5	1.915985
P5	O7	1.600572
P5	O6	1.628005
O6	C11	1.360646
O7	C12	1.443763
C8	H20	1.092494
C8	C9	1.516482
C8	H19	1.088670
C9	C10	1.517925
C9	H22	1.090842
C9	H21	1.093936
C10	H25	1.090809
C10	H23	1.091807
C10	H24	1.090397
C11	C13	1.390246
C11	C14	1.385914
C12	C15	1.507243
C12	H26	1.092866
C12	H27	1.089523
C13	C16	1.384585
C14	C17	1.384925
C14	H28	1.082004
C15	H31	1.089776
C15	H30	1.090530
C15	H29	1.090808
C16	H32	1.081172
C16	C18	1.384870
C17	H33	1.081100
C17	C18	1.385169

Solvation input


CPCM Dielectric	-0.01640836Eh
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	-2637.01080895	Eh
Nuclear Repulsion	2122.83618661	Eh
Electronic Energy	-4759.84699556	Eh
One Electron Energy	-7857.52697754	Eh
Two Electron Energy	3097.67998198	Eh
Potential Energy	-5268.02422922	Eh
Kinetic Energy	2631.01342027	Eh
Virial Ratio	2.00227950
Dispersion correction	-0.018723740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.20132	-37.84958	1.35174
y	-5.03120	4.12690	-0.90431
z	-14.90471	13.12829	-1.77641
μ [Debye]			6.12178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01080895	Eh
Final Single Point Energy	-2637.02953269
CPCM Dielectric	-0.01640836	Eh
Nuclear Repulsion	2122.83618661	Eh
Dispersion correction	-0.018723740	Eh

Report data

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