Prothiofos_CONF68_water

Title:	Prothiofos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393780
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_CONF68_water
Cl	-0.849710	1.591469	-2.325389
Cl	-5.401662	1.004960	0.455149
S	2.975140	-0.841273	-0.796857
S	1.298949	-0.591079	2.186661
P	1.393354	-0.109352	0.326455
O	0.136216	-0.585239	-0.607093
O	1.378906	1.452541	0.000218
C	3.629550	-2.229934	0.203871
C	3.130694	-3.597583	-0.222754
C	1.642569	-3.823551	-0.023717
C	-1.146974	-0.194569	-0.324052
C	1.936145	2.444276	0.887282
C	-1.736608	0.820736	-1.069075
C	-1.881556	-0.842881	0.655221
C	3.445001	2.452722	0.878989
C	-3.050747	1.193068	-0.835695
C	-3.195059	-0.479941	0.900573
C	-3.763641	0.541346	0.157097
H	3.408720	-2.022393	1.252131
H	4.709946	-2.155782	0.079200
H	3.403257	-3.779423	-1.264324
H	3.693368	-4.323765	0.370503
H	1.341753	-3.632053	1.007027
H	1.045180	-3.182212	-0.672070
H	1.378724	-4.854255	-0.260547
H	1.539112	3.389656	0.522633
H	1.549354	2.283444	1.895414
H	-1.429940	-1.649090	1.216769
H	3.791253	3.290021	1.485441
H	3.864449	1.541988	1.306615
H	3.842372	2.581374	-0.127603
H	-3.504088	1.980424	-1.422098
H	-3.763445	-0.993039	1.663555

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	1.720158
Cl2	C18	1.728261
S3	P5	2.073544
S3	C8	1.832509
S4	P5	1.923887
P5	O7	1.595666
P5	O6	1.636575
O6	C11	1.370880
O7	C12	1.442545
C8	H20	1.090090
C8	H19	1.091187
C8	C9	1.517014
C9	H21	1.091890
C9	C10	1.518286
C9	H22	1.093570
C10	H23	1.090686
C10	H24	1.090207
C10	H25	1.089979
C11	C13	1.390529
C11	C14	1.385242
C12	H27	1.091698
C12	C15	1.508902
C12	H26	1.088277
C13	C16	1.385662
C14	C17	1.384635
C14	H28	1.081326
C15	H31	1.089808
C15	H29	1.090295
C15	H30	1.090063
C16	C18	1.385134
C16	H32	1.081349
C17	C18	1.385305
C17	H33	1.080960

Solvation input


CPCM Dielectric	-0.01522106Eh
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	-2636.99476711	Eh
Nuclear Repulsion	2139.41776014	Eh
Electronic Energy	-4776.41252725	Eh
One Electron Energy	-7891.35279245	Eh
Two Electron Energy	3114.94026520	Eh
Potential Energy	-5268.01771958	Eh
Kinetic Energy	2631.02295247	Eh
Virial Ratio	2.00226977
Dispersion correction	-0.018292635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.49911	-29.41790	1.08121
y	-14.15659	13.93883	-0.21777
z	8.77783	-8.41098	0.36685
μ [Debye]			2.95442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99476711	Eh
Final Single Point Energy	-2637.01305975
CPCM Dielectric	-0.01522106	Eh
Nuclear Repulsion	2139.41776014	Eh
Dispersion correction	-0.018292635	Eh

Report data

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