Prothiofos_CONF378_water

Title:	Prothiofos_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393859
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_CONF378_water
Cl	-1.567102	-1.965810	1.012627
Cl	-5.082532	1.870937	-0.287427
S	3.093254	-1.083873	-0.538727
S	1.269360	0.504515	1.882471
P	1.542792	0.165478	0.012662
O	0.261807	-0.499221	-0.764961
O	1.782592	1.426107	-0.935425
C	3.273490	-2.167319	0.923716
C	2.200014	-3.228629	1.065114
C	2.121841	-4.194437	-0.103957
C	-0.979077	0.079487	-0.647861
C	2.638366	2.531948	-0.582374
C	-1.937528	-0.515429	0.165311
C	-1.305095	1.222183	-1.362193
C	1.981570	3.805371	-1.046437
C	-3.206464	0.029480	0.278444
C	-2.568425	1.778718	-1.257779
C	-3.504591	1.181249	-0.430342
H	3.330537	-1.528385	1.804705
H	4.256675	-2.620749	0.784241
H	2.428465	-3.780150	1.981274
H	1.231748	-2.752880	1.232222
H	1.861489	-3.685006	-1.032889
H	3.074657	-4.703942	-0.260016
H	1.363958	-4.957396	0.073822
H	2.802009	2.549781	0.496805
H	3.601249	2.376477	-1.069838
H	-0.577508	1.674887	-2.020922
H	2.630450	4.649192	-0.812695
H	1.814034	3.800517	-2.123618
H	1.027098	3.963623	-0.544173
H	-3.944884	-0.439208	0.914229
H	-2.811854	2.669197	-1.820076

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	1.720106
Cl2	C18	1.728002
S3	P5	2.066117
S3	C8	1.828956
S4	P5	1.919869
P5	O7	1.595481
P5	O6	1.639343
O6	C11	1.374194
O7	C12	1.442178
C8	H19	1.089786
C8	C9	1.516154
C8	H20	1.091652
C9	H21	1.093487
C9	C10	1.518428
C9	H22	1.091696
C10	H24	1.091700
C10	H23	1.090971
C10	H25	1.089999
C11	C13	1.390612
C11	C14	1.386475
C12	H26	1.091661
C12	C15	1.506101
C12	H27	1.090383
C13	C16	1.385613
C14	C17	1.384426
C14	H28	1.080855
C15	H30	1.090143
C15	H29	1.089823
C15	H31	1.090105
C16	H32	1.081275
C16	C18	1.384857
C17	C18	1.384929
C17	H33	1.080920

Solvation input


CPCM Dielectric	-0.01690261Eh
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	-2636.99797712	Eh
Nuclear Repulsion	2140.14853746	Eh
Electronic Energy	-4777.14651457	Eh
One Electron Energy	-7892.82231143	Eh
Two Electron Energy	3115.67579685	Eh
Potential Energy	-5268.01541129	Eh
Kinetic Energy	2631.01743417	Eh
Virial Ratio	2.00227309
Dispersion correction	-0.018273403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.43301	-27.20531	1.22769
y	-2.64707	3.12749	0.48043
z	-3.40508	2.68722	-0.71786
μ [Debye]			3.81555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99797712	Eh
Final Single Point Energy	-2637.01625052
CPCM Dielectric	-0.01690261	Eh
Nuclear Repulsion	2140.14853746	Eh
Dispersion correction	-0.018273403	Eh

Report data

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