Prothiofos_CONF379_water

Title:	Prothiofos_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393858
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_CONF379_water
Cl	-1.004581	1.318694	-2.418108
Cl	-5.344058	-0.884205	-0.138279
S	1.267605	-0.901894	-0.792121
S	1.475881	0.008150	2.483248
P	1.318516	0.588674	0.656883
O	-0.005911	1.484042	0.306749
O	2.346919	1.693983	0.146889
C	1.480674	-2.442306	0.173967
C	2.925201	-2.787936	0.474841
C	3.765867	-3.041145	-0.763657
C	-1.247074	0.910652	0.229513
C	3.723010	1.748053	0.578732
C	-1.845291	0.777851	-1.018533
C	-1.927229	0.501556	1.364460
C	4.609659	0.846918	-0.241812
C	-3.111270	0.230196	-1.140920
C	-3.192396	-0.052713	1.257429
C	-3.768117	-0.188297	0.005189
H	1.017230	-3.205209	-0.454568
H	0.882890	-2.359752	1.079981
H	3.370257	-2.001422	1.087567
H	2.909271	-3.686848	1.097479
H	4.785781	-3.312960	-0.491605
H	3.353924	-3.856359	-1.360708
H	3.823709	-2.158559	-1.402311
H	4.008528	2.791841	0.461121
H	3.783080	1.501858	1.640536
H	-1.474729	0.625653	2.338635
H	4.394678	-0.207629	-0.070988
H	4.517559	1.055171	-1.307440
H	5.646935	1.021870	0.045027
H	-3.570535	0.129367	-2.114541
H	-3.716960	-0.372180	2.146869

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	1.719917
Cl2	C18	1.728717
S3	P5	2.079422
S3	C8	1.830736
S4	P5	1.922858
P5	O6	1.636577
P5	O7	1.593554
O6	C11	1.369389
O7	C12	1.443273
C8	C9	1.515468
C8	H20	1.088587
C8	H19	1.091722
C9	H21	1.091839
C9	H22	1.093606
C9	C10	1.518128
C10	H25	1.090955
C10	H24	1.091211
C10	H23	1.090009
C11	C13	1.390366
C11	C14	1.384946
C12	H27	1.091626
C12	H26	1.088506
C12	C15	1.507144
C13	C16	1.384777
C14	H28	1.081283
C14	C17	1.385394
C15	H29	1.089710
C15	H31	1.090333
C15	H30	1.089686
C16	C18	1.385695
C16	H32	1.081216
C17	C18	1.384898
C17	H33	1.080893

Solvation input


CPCM Dielectric	-0.01681979Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99514484	Eh
Nuclear Repulsion	2146.73705847	Eh
Electronic Energy	-4783.73220332	Eh
One Electron Energy	-7905.71139097	Eh
Two Electron Energy	3121.97918766	Eh
Potential Energy	-5268.02728571	Eh
Kinetic Energy	2631.03214087	Eh
Virial Ratio	2.00226641
Dispersion correction	-0.018341706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.18265	-38.07988	1.10277
y	-14.19395	13.20927	-0.98468
z	5.18049	-5.15188	0.02861
μ [Debye]			3.75852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99514484	Eh
Final Single Point Energy	-2637.01348655
CPCM Dielectric	-0.01681979	Eh
Nuclear Repulsion	2146.73705847	Eh
Dispersion correction	-0.018341706	Eh

Report data

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