Prothiofos_CONF113_water

Title:	Prothiofos_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393966
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_CONF113_water
Cl	-1.026741	0.242334	-2.650827
Cl	-5.493503	0.240585	0.333845
S	1.124981	-1.607408	-0.661773
S	1.457306	-0.051359	2.350230
P	1.432078	0.119730	0.434094
O	0.275504	1.096797	-0.190983
O	2.704223	0.805825	-0.238487
C	1.997100	-2.835344	0.380007
C	3.508292	-2.700733	0.397867
C	4.157536	-2.807906	-0.970213
C	-1.063841	0.867836	-0.031321
C	3.547560	1.741820	0.473640
C	-1.809873	0.469485	-1.135594
C	-1.695223	1.081494	1.182896
C	2.886824	3.083126	0.665472
C	-3.177223	0.275870	-1.032349
C	-3.061203	0.887157	1.302008
C	-3.787670	0.482102	0.194028
H	1.697821	-3.790460	-0.056195
H	1.574229	-2.786587	1.382842
H	3.794708	-1.764303	0.882165
H	3.881221	-3.498743	1.045641
H	3.864503	-1.984365	-1.622115
H	5.243875	-2.786122	-0.884478
H	3.883365	-3.740368	-1.466493
H	3.840979	1.304509	1.429312
H	4.438651	1.828262	-0.144763
H	-1.122564	1.417187	2.036219
H	3.606505	3.765361	1.118801
H	2.568850	3.514899	-0.282979
H	2.026324	3.024823	1.332350
H	-3.750101	-0.031715	-1.896148
H	-3.547324	1.056651	2.252383

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	1.720705
Cl2	C18	1.728510
S3	P5	2.068390
S3	C8	1.831318
S4	P5	1.923924
P5	O6	1.638000
P5	O7	1.594191
O6	C11	1.368123
O7	C12	1.447214
C8	H19	1.091827
C8	C9	1.517281
C8	H20	1.089438
C9	H21	1.092465
C9	H22	1.093392
C9	C10	1.518106
C10	H24	1.089935
C10	H23	1.090442
C10	H25	1.091306
C11	C13	1.390923
C11	C14	1.385141
C12	C15	1.507473
C12	H27	1.088089
C12	H26	1.091167
C13	C16	1.384844
C14	C17	1.384867
C14	H28	1.081105
C15	H29	1.090363
C15	H31	1.090223
C15	H30	1.089539
C16	H32	1.081178
C16	C18	1.385344
C17	H33	1.080858
C17	C18	1.385440

Solvation input


CPCM Dielectric	-0.01629147Eh
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	-2636.99655147	Eh
Nuclear Repulsion	2141.27647243	Eh
Electronic Energy	-4778.27302390	Eh
One Electron Energy	-7895.06920759	Eh
Two Electron Energy	3116.79618369	Eh
Potential Energy	-5268.02591221	Eh
Kinetic Energy	2631.02936074	Eh
Virial Ratio	2.00226801
Dispersion correction	-0.017669573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.64712	-36.52453	1.12259
y	-4.87742	4.79147	-0.08595
z	7.45021	-7.15013	0.30008
μ [Debye]			2.96165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99655147	Eh
Final Single Point Energy	-2637.01422104
CPCM Dielectric	-0.01629147	Eh
Nuclear Repulsion	2141.27647243	Eh
Dispersion correction	-0.017669573	Eh

Report data

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