Prothiofos_CONF169_octanol

Title:	Prothiofos_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394240
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_CONF169_octanol
Cl	-1.229290	3.091319	-0.952923
Cl	-5.364399	-0.089522	0.322146
S	1.878221	-1.624703	-1.294589
S	1.458355	-0.356872	1.876693
P	1.627806	-0.022596	-0.006512
O	0.345062	0.695049	-0.724713
O	2.772547	0.986601	-0.457121
C	2.942820	-2.742947	-0.303456
C	2.144364	-3.774785	0.472242
C	3.062203	-4.694352	1.265575
C	-0.964508	0.457158	-0.440687
C	3.292277	2.023572	0.406186
C	-1.839350	1.536587	-0.532695
C	-1.465230	-0.791906	-0.104537
C	2.341522	3.184299	0.560696
C	-3.195191	1.375379	-0.304040
C	-2.818248	-0.964174	0.135739
C	-3.672565	0.120007	0.034066
H	3.581164	-2.145890	0.348119
H	3.594464	-3.220490	-1.036711
H	1.453036	-3.268074	1.147517
H	1.539765	-4.361491	-0.222918
H	2.484147	-5.437247	1.816220
H	3.753148	-5.231761	0.613620
H	3.655908	-4.135534	1.991005
H	3.547163	1.590629	1.375376
H	4.216623	2.336262	-0.075871
H	-0.811221	-1.651367	-0.043922
H	2.062663	3.607760	-0.403691
H	1.435684	2.905627	1.098887
H	2.838733	3.964609	1.138117
H	-3.862399	2.222477	-0.385200
H	-3.193260	-1.944183	0.395708

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	1.722195
Cl2	C18	1.728929
S3	P5	2.070893
S3	C8	1.834717
S4	P5	1.920134
P5	O7	1.591213
P5	O6	1.635928
O6	C11	1.360969
O7	C12	1.445935
C8	H19	1.090188
C8	C9	1.517870
C8	H20	1.091032
C9	C10	1.522304
C9	H21	1.091186
C9	H22	1.092251
C10	H24	1.091448
C10	H25	1.091335
C10	H23	1.090528
C11	C13	1.392473
C11	C14	1.387040
C12	H26	1.091667
C12	C15	1.508342
C12	H27	1.088379
C13	C16	1.384405
C14	H28	1.081700
C14	C17	1.384943
C15	H31	1.090650
C15	H29	1.089552
C15	H30	1.089885
C16	C18	1.384977
C16	H32	1.081355
C17	C18	1.384068
C17	H33	1.081034

Solvation input


CPCM Dielectric	-0.01435512Eh
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	-2637.00980344	Eh
Nuclear Repulsion	2107.82082655	Eh
Electronic Energy	-4744.83063000	Eh
One Electron Energy	-7827.67225655	Eh
Two Electron Energy	3082.84162655	Eh
Potential Energy	-5268.01657578	Eh
Kinetic Energy	2631.00677233	Eh
Virial Ratio	2.00228165
Dispersion correction	-0.017629520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.07743	-30.78514	1.29229
y	-17.87047	17.18053	-0.68994
z	8.11639	-8.16472	-0.04833
μ [Debye]			3.72559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00980344	Eh
Final Single Point Energy	-2637.02743296
CPCM Dielectric	-0.01435512	Eh
Nuclear Repulsion	2107.82082655	Eh
Dispersion correction	-0.017629520	Eh

Report data

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