Prothiofos_CONF3_octanol

Title:	Prothiofos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394188
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_CONF3_octanol
Cl	-1.709342	-0.007792	2.559659
Cl	-4.761477	-0.865663	-1.771303
S	1.855530	-0.989803	-0.827479
S	2.949750	1.033715	1.700100
P	1.763139	0.807751	0.210805
O	0.214646	1.020176	0.677119
O	1.849938	1.881362	-0.968419
C	2.217791	-2.173611	0.521209
C	1.057662	-2.451168	1.457429
C	-0.159066	-3.056354	0.780417
C	-0.914207	0.588642	0.051408
C	3.081407	2.521344	-1.365679
C	-1.930392	0.076875	0.854116
C	-1.110191	0.665469	-1.319679
C	3.982932	1.615572	-2.165356
C	-3.120293	-0.365193	0.301810
C	-2.291719	0.216297	-1.885839
C	-3.285426	-0.299112	-1.071438
H	3.092978	-1.807738	1.058082
H	2.517105	-3.078985	-0.011378
H	1.431971	-3.140480	2.219957
H	0.786061	-1.538568	1.991437
H	-0.955679	-3.235483	1.502953
H	-0.562483	-2.405682	0.003266
H	0.084377	-4.013524	0.314939
H	2.762923	3.376031	-1.960230
H	3.590138	2.899943	-0.477181
H	-0.351662	1.086306	-1.965087
H	3.471037	1.199728	-3.033432
H	4.829466	2.200906	-2.526925
H	4.381905	0.795611	-1.568399
H	-3.899330	-0.761612	0.938350
H	-2.427267	0.277081	-2.956663

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	1.721891
Cl2	C18	1.729022
S3	C8	1.830736
S3	P5	2.077924
S4	P5	1.917578
P5	O7	1.597105
P5	O6	1.631074
O6	C11	1.360899
O7	C12	1.443575
C8	H19	1.089976
C8	C9	1.516392
C8	H20	1.092218
C9	H22	1.091682
C9	H21	1.093941
C9	C10	1.518230
C10	H25	1.091837
C10	H23	1.090293
C10	H24	1.090909
C11	C14	1.387152
C11	C13	1.392436
C12	H26	1.088767
C12	H27	1.091592
C12	C15	1.507532
C13	C16	1.384316
C14	C17	1.385027
C14	H28	1.081213
C15	H30	1.090856
C15	H29	1.090192
C15	H31	1.089896
C16	C18	1.384719
C16	H32	1.081309
C17	H33	1.081079
C17	C18	1.384323

Solvation input


CPCM Dielectric	-0.01524368Eh
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	-2637.00992260	Eh
Nuclear Repulsion	2171.49875052	Eh
Electronic Energy	-4808.50867312	Eh
One Electron Energy	-7954.80019605	Eh
Two Electron Energy	3146.29152292	Eh
Potential Energy	-5268.01535064	Eh
Kinetic Energy	2631.00542803	Eh
Virial Ratio	2.00228221
Dispersion correction	-0.020397758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.54783	-23.99573	0.55210
y	-7.20228	6.66345	-0.53883
z	-7.50192	5.90350	-1.59842
μ [Debye]			4.51131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0099226	Eh
Final Single Point Energy	-2637.03032036
CPCM Dielectric	-0.01524368	Eh
Nuclear Repulsion	2171.49875052	Eh
Dispersion correction	-0.020397758	Eh

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