Prothiofos_CONF176_octanol

Title:	Prothiofos_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394236
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_CONF176_octanol
Cl	-0.607806	1.516072	-2.190586
Cl	-4.845413	-1.347000	-0.558681
S	1.832228	-0.533422	-0.772174
S	1.597559	-0.356518	2.648768
P	1.562272	0.575818	0.972340
O	0.184687	1.405778	0.630441
O	2.590003	1.783357	0.948809
C	2.315729	-2.198712	-0.176174
C	1.276111	-3.252856	-0.515261
C	-0.082813	-3.033900	0.128530
C	-0.987925	0.755751	0.369781
C	2.844191	2.611144	-0.210418
C	-1.475438	0.724166	-0.932457
C	-1.715770	0.158253	1.386351
C	4.243593	2.374390	-0.718371
C	-2.665602	0.079859	-1.226397
C	-2.907111	-0.489460	1.107761
C	-3.364976	-0.531496	-0.198554
H	2.490578	-2.141795	0.898517
H	3.268917	-2.418549	-0.655991
H	1.168550	-3.333388	-1.599414
H	1.694228	-4.206927	-0.180981
H	-0.003381	-2.929096	1.211221
H	-0.572558	-2.140505	-0.260228
H	-0.741031	-3.878734	-0.075280
H	2.107123	2.431616	-0.996025
H	2.714361	3.640411	0.123727
H	-1.353564	0.205333	2.404131
H	4.986803	2.561472	0.057046
H	4.370396	1.356495	-1.087109
H	4.442154	3.058473	-1.544140
H	-3.034753	0.057466	-2.242568
H	-3.467495	-0.955314	1.906415

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	1.721275
Cl2	C18	1.728130
S3	C8	1.833625
S3	P5	2.084855
S4	P5	1.918569
P5	O7	1.585855
P5	O6	1.644223
O6	C11	1.365832
O7	C12	1.446945
C8	H19	1.090308
C8	H20	1.089550
C8	C9	1.518883
C9	H21	1.092448
C9	H22	1.093991
C9	C10	1.519567
C10	H23	1.090648
C10	H25	1.090199
C10	H24	1.090476
C11	C14	1.385704
C11	C13	1.390860
C12	H27	1.089908
C12	C15	1.507446
C12	H26	1.092098
C13	C16	1.384927
C14	H28	1.081335
C14	C17	1.384355
C15	H30	1.090026
C15	H31	1.090546
C15	H29	1.090244
C16	H32	1.081378
C16	C18	1.385403
C17	H33	1.081156
C17	C18	1.384870

Solvation input


CPCM Dielectric	-0.01437990Eh
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	-2637.00739487	Eh
Nuclear Repulsion	2187.03928237	Eh
Electronic Energy	-4824.04667723	Eh
One Electron Energy	-7985.97525370	Eh
Two Electron Energy	3161.92857647	Eh
Potential Energy	-5268.02667154	Eh
Kinetic Energy	2631.01927667	Eh
Virial Ratio	2.00227597
Dispersion correction	-0.020093462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89856	-22.45065	0.44791
y	-8.94213	8.70440	-0.23773
z	0.74888	-1.95945	-1.21057
μ [Debye]			3.33607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00739487	Eh
Final Single Point Energy	-2637.02748833
CPCM Dielectric	-0.0143799	Eh
Nuclear Repulsion	2187.03928237	Eh
Dispersion correction	-0.020093462	Eh

Report data

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