Prothiofos_CONF224_water

Title:	Prothiofos_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393911
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_CONF224_water
Cl	-0.957512	2.876785	0.180910
Cl	-5.604401	0.181887	0.160309
S	1.595849	-1.966667	-1.071395
S	0.810700	-0.223760	1.760479
P	1.259200	-0.166132	-0.106293
O	0.109494	0.470536	-1.087010
O	2.516076	0.710603	-0.539761
C	2.439706	-2.916240	0.243324
C	3.858801	-2.461121	0.525379
C	4.518513	-3.357494	1.562440
C	-1.221508	0.376510	-0.781776
C	2.751614	2.039325	-0.011809
C	-1.857901	1.456481	-0.181738
C	-1.944657	-0.763126	-1.088891
C	4.238918	2.261004	0.056869
C	-3.210960	1.405799	0.108779
C	-3.298438	-0.829568	-0.804525
C	-3.916284	0.254876	-0.203482
H	2.426783	-3.941221	-0.132442
H	1.815311	-2.887971	1.137021
H	4.435831	-2.470191	-0.401096
H	3.855277	-1.429986	0.885410
H	4.565833	-4.392973	1.222240
H	5.537701	-3.029245	1.766399
H	3.971126	-3.341908	2.506044
H	2.269994	2.756136	-0.677321
H	2.299818	2.131359	0.977431
H	-1.452995	-1.602013	-1.563629
H	4.705248	2.175215	-0.924573
H	4.431652	3.266398	0.430972
H	4.715262	1.552916	0.735054
H	-3.700005	2.249359	0.575753
H	-3.857431	-1.721528	-1.050134

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	1.720313
Cl2	C18	1.728413
S3	P5	2.070430
S3	C8	1.828188
S4	P5	1.920758
P5	O6	1.639810
P5	O7	1.592575
O6	C11	1.368786
O7	C12	1.449039
C8	C9	1.516746
C8	H19	1.091766
C8	H20	1.090579
C9	H22	1.092188
C9	H21	1.091514
C9	C10	1.521249
C10	H23	1.090959
C10	H24	1.089996
C10	H25	1.090992
C11	C13	1.389741
C11	C14	1.384209
C12	H26	1.090267
C12	C15	1.505301
C12	H27	1.091415
C13	C16	1.384824
C14	C17	1.384919
C14	H28	1.082053
C15	H30	1.089916
C15	H31	1.090058
C15	H29	1.089978
C16	H32	1.081121
C16	C18	1.385501
C17	H33	1.080921
C17	C18	1.385282

Solvation input


CPCM Dielectric	-0.01689936Eh
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	-2636.99899600	Eh
Nuclear Repulsion	2116.00496062	Eh
Electronic Energy	-4753.00395662	Eh
One Electron Energy	-7844.42339081	Eh
Two Electron Energy	3091.41943420	Eh
Potential Energy	-5268.02196434	Eh
Kinetic Energy	2631.02296834	Eh
Virial Ratio	2.00227137
Dispersion correction	-0.017575528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.74268	-40.60855	1.13414
y	-14.22740	13.70096	-0.52644
z	4.63508	-5.06310	-0.42802
μ [Debye]			3.35921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.998996	Eh
Final Single Point Energy	-2637.01657153
CPCM Dielectric	-0.01689936	Eh
Nuclear Repulsion	2116.00496062	Eh
Dispersion correction	-0.017575528	Eh

Report data

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