Prothiofos_CONF105_octanol

Title:	Prothiofos_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394279
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_CONF105_octanol
Cl	-0.999293	2.699154	0.632346
Cl	-5.772253	0.385688	-0.229239
S	2.034881	-1.499426	-1.173197
S	0.409714	-0.794938	1.756086
P	1.114406	-0.133809	0.102878
O	0.030075	0.465577	-0.970915
O	2.100664	1.096305	0.316416
C	2.847186	-2.604029	0.038801
C	4.043152	-2.005330	0.754182
C	4.652081	-3.011590	1.720272
C	-1.317351	0.421154	-0.765837
C	2.755833	1.796589	-0.767686
C	-1.943690	1.428158	-0.040608
C	-2.070545	-0.603955	-1.310972
C	4.243558	1.565635	-0.720196
C	-3.318198	1.424677	0.127506
C	-3.446123	-0.620886	-1.153309
C	-4.055401	0.394180	-0.433338
H	3.144903	-3.465800	-0.562497
H	2.084164	-2.945264	0.739943
H	4.788586	-1.690284	0.021032
H	3.744402	-1.110148	1.303822
H	4.989624	-3.911060	1.202103
H	5.514072	-2.584551	2.233974
H	3.932627	-3.317051	2.482016
H	2.350464	1.496740	-1.736296
H	2.515629	2.850206	-0.628304
H	-1.578494	-1.387194	-1.873130
H	4.721841	2.184857	-1.480540
H	4.664374	1.841121	0.247215
H	4.496786	0.526604	-0.929490
H	-3.799931	2.212086	0.690473
H	-4.028648	-1.421873	-1.587071

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	1.720518
Cl2	C18	1.728962
S3	P5	2.083399
S3	C8	1.830007
S4	P5	1.914884
P5	O7	1.591064
P5	O6	1.639533
O6	C11	1.363667
O7	C12	1.447384
C8	C9	1.516755
C8	H19	1.092174
C8	H20	1.090983
C9	H22	1.092111
C9	H21	1.091987
C9	C10	1.522066
C10	H23	1.091550
C10	H24	1.090541
C10	H25	1.091409
C11	C13	1.390077
C11	C14	1.383952
C12	C15	1.506294
C12	H27	1.089603
C12	H26	1.091988
C13	C16	1.384755
C14	C17	1.384687
C14	H28	1.082404
C15	H30	1.090350
C15	H31	1.089731
C15	H29	1.091015
C16	H32	1.081208
C16	C18	1.385618
C17	H33	1.081233
C17	C18	1.385618

Solvation input


CPCM Dielectric	-0.01686910Eh
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	-2637.01087607	Eh
Nuclear Repulsion	2122.23876184	Eh
Electronic Energy	-4759.24963791	Eh
One Electron Energy	-7856.81956741	Eh
Two Electron Energy	3097.56992951	Eh
Potential Energy	-5268.01629269	Eh
Kinetic Energy	2631.00541662	Eh
Virial Ratio	2.00228257
Dispersion correction	-0.018159226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.07789	-42.48913	1.58876
y	-14.71903	14.32090	-0.39814
z	-0.39765	-1.06986	-1.46750
μ [Debye]			5.58978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01087607	Eh
Final Single Point Energy	-2637.02903529
CPCM Dielectric	-0.0168691	Eh
Nuclear Repulsion	2122.23876184	Eh
Dispersion correction	-0.018159226	Eh

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