Prothiofos_CONF23_octanol

Title:	Prothiofos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394208
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_CONF23_octanol
Cl	-0.396718	1.264286	-2.241814
Cl	-4.731190	-1.371465	-0.487346
S	2.137691	-0.689584	-0.512497
S	1.661450	-0.149720	2.809189
P	1.689428	0.617536	1.050073
O	0.312513	1.394672	0.602799
O	2.713466	1.821961	0.926977
C	1.866212	-2.343986	0.220848
C	0.422370	-2.807036	0.208648
C	-0.164708	-2.951961	-1.185003
C	-0.856857	0.736796	0.365111
C	2.751606	2.878064	-0.059740
C	-1.309639	0.599238	-0.943025
C	-1.626895	0.246653	1.408760
C	3.261402	2.424320	-1.404899
C	-2.505537	-0.046008	-1.213044
C	-2.823368	-0.401034	1.153749
C	-3.245372	-0.551096	-0.157058
H	2.286690	-2.339094	1.226245
H	2.492243	-2.997684	-0.390963
H	0.398469	-3.774847	0.717819
H	-0.185827	-2.131681	0.813394
H	-1.209034	-3.263286	-1.138408
H	-0.125724	-2.013545	-1.740537
H	0.377716	-3.702025	-1.764839
H	1.768542	3.341854	-0.142574
H	3.428636	3.613344	0.372078
H	-1.293609	0.379132	2.428919
H	3.398809	3.306167	-2.032030
H	4.224651	1.920889	-1.324237
H	2.562372	1.767687	-1.921985
H	-2.845739	-0.152831	-2.233874
H	-3.415489	-0.781605	1.974276

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	1.721211
Cl2	C18	1.729090
S3	C8	1.829902
S3	P5	2.085936
S4	P5	1.919363
P5	O7	1.585700
P5	O6	1.643134
O6	C11	1.362616
O7	C12	1.445828
C8	C9	1.516326
C8	H20	1.092496
C8	H19	1.089793
C9	H21	1.093839
C9	H22	1.091662
C9	C10	1.519186
C10	H25	1.092259
C10	H24	1.091221
C10	H23	1.090739
C11	C14	1.386507
C11	C13	1.391098
C12	H26	1.090127
C12	H27	1.088794
C12	C15	1.508386
C13	C16	1.385433
C14	H28	1.081367
C14	C17	1.384224
C15	H31	1.089581
C15	H29	1.090792
C15	H30	1.089861
C16	H32	1.081315
C16	C18	1.384766
C17	C18	1.385215
C17	H33	1.081067

Solvation input


CPCM Dielectric	-0.01479491Eh
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	-2637.00712350	Eh
Nuclear Repulsion	2208.62371366	Eh
Electronic Energy	-4845.63083717	Eh
One Electron Energy	-8028.91202979	Eh
Two Electron Energy	3183.28119262	Eh
Potential Energy	-5268.00678854	Eh
Kinetic Energy	2630.99966504	Eh
Virial Ratio	2.00228334
Dispersion correction	-0.021625063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38021	-16.46464	-0.08443
y	-6.93498	6.88773	-0.04725
z	-2.44162	1.32109	-1.12053
μ [Debye]			2.85877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0071235	Eh
Final Single Point Energy	-2637.02874857
CPCM Dielectric	-0.01479491	Eh
Nuclear Repulsion	2208.62371366	Eh
Dispersion correction	-0.021625063	Eh

Report data

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