Prothiofos_CONF309_octanol

Title:	Prothiofos_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394182
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_CONF309_octanol
Cl	-0.917566	2.133203	-2.032401
Cl	-5.497571	1.338936	0.650705
S	2.655376	-0.972552	-1.172594
S	0.971489	-1.234141	1.804061
P	1.150072	-0.348096	0.105935
O	-0.141560	-0.470250	-0.892400
O	1.310253	1.237631	0.139649
C	3.022021	-2.659675	-0.560308
C	4.104260	-2.674755	0.501970
C	4.371628	-4.091700	0.987389
C	-1.382259	-0.042230	-0.502927
C	2.024934	1.935753	1.179980
C	-1.870981	1.173173	-0.970661
C	-2.180948	-0.834991	0.305434
C	3.523054	1.821535	1.039972
C	-3.140288	1.604086	-0.618865
C	-3.450747	-0.417036	0.664303
C	-3.914740	0.804697	0.205250
H	3.334978	-3.207480	-1.450583
H	2.097848	-3.117380	-0.208987
H	5.019132	-2.239057	0.094110
H	3.798204	-2.048725	1.341622
H	4.697198	-4.742456	0.173966
H	5.153403	-4.099642	1.747613
H	3.477809	-4.534333	1.430399
H	1.704810	2.971660	1.082264
H	1.691639	1.571353	2.153780
H	-1.812847	-1.793080	0.645479
H	3.863744	2.151094	0.058595
H	3.991173	2.462233	1.788254
H	3.879446	0.805535	1.209501
H	-3.513580	2.549883	-0.986828
H	-4.066151	-1.043581	1.294667

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	1.719869
Cl2	C18	1.728929
S3	C8	1.831859
S3	P5	2.071357
S4	P5	1.923694
P5	O6	1.637042
P5	O7	1.594153
O6	C11	1.369023
O7	C12	1.442370
C8	C9	1.516543
C8	H19	1.091156
C8	H20	1.089503
C9	H21	1.092325
C9	C10	1.521463
C9	H22	1.091146
C10	H24	1.090493
C10	H25	1.091373
C10	H23	1.091392
C11	C14	1.385576
C11	C13	1.390981
C12	H26	1.088637
C12	C15	1.508977
C12	H27	1.091861
C13	C16	1.385852
C14	H28	1.081232
C14	C17	1.384147
C15	H29	1.089853
C15	H31	1.089959
C15	H30	1.090667
C16	C18	1.384906
C16	H32	1.081331
C17	C18	1.385154
C17	H33	1.081036

Solvation input


CPCM Dielectric	-0.01366758Eh
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	-2637.00930010	Eh
Nuclear Repulsion	2111.07635653	Eh
Electronic Energy	-4748.08565663	Eh
One Electron Energy	-7834.46349346	Eh
Two Electron Energy	3086.37783683	Eh
Potential Energy	-5268.02952183	Eh
Kinetic Energy	2631.02022173	Eh
Virial Ratio	2.00227633
Dispersion correction	-0.017343977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.05450	-37.91231	1.14218
y	-17.66695	17.34811	-0.31884
z	11.47032	-11.17073	0.29958
μ [Debye]			3.10889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0093001	Eh
Final Single Point Energy	-2637.02664408
CPCM Dielectric	-0.01366758	Eh
Nuclear Repulsion	2111.07635653	Eh
Dispersion correction	-0.017343977	Eh

Report data

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