Prothiofos_CONF40_water

Title:	Prothiofos_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393853
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_CONF40_water
Cl	-0.579876	1.694685	-2.094372
Cl	-5.413409	-0.002023	-0.467161
S	1.199464	-1.092323	-0.914589
S	1.258197	-1.029997	2.493754
P	1.372589	-0.023179	0.864475
O	0.222908	1.122195	0.636772
O	2.670304	0.892144	0.819851
C	1.951922	-2.686466	-0.431569
C	3.458694	-2.638597	-0.259466
C	3.999024	-4.005669	0.134649
C	-1.089260	0.822884	0.399917
C	3.044465	1.713951	-0.313920
C	-1.609961	1.068079	-0.865724
C	-1.912293	0.330056	1.398479
C	2.736870	3.167802	-0.058981
C	-2.944048	0.822714	-1.141385
C	-3.247386	0.072610	1.135591
C	-3.748530	0.317526	-0.132438
H	1.673383	-3.360020	-1.244164
H	1.449335	-3.035972	0.471158
H	3.923030	-2.302230	-1.188471
H	3.724035	-1.908666	0.508374
H	3.572650	-4.340654	1.081517
H	3.767674	-4.759015	-0.619874
H	5.082325	-3.976633	0.251700
H	4.114269	1.557287	-0.441236
H	2.553915	1.361138	-1.222990
H	-1.514315	0.157029	2.389031
H	1.666606	3.358708	0.001661
H	3.210777	3.523649	0.855435
H	3.131820	3.755788	-0.887599
H	-3.341816	1.019031	-2.127354
H	-3.885106	-0.312431	1.918784

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	1.721420
Cl2	C18	1.727997
S3	P5	2.082813
S3	C8	1.827784
S4	P5	1.918676
P5	O6	1.638749
P5	O7	1.588670
O6	C11	1.366555
O7	C12	1.449414
C8	C9	1.517324
C8	H19	1.091590
C8	H20	1.090717
C9	H22	1.092146
C9	C10	1.521897
C9	H21	1.091696
C10	H25	1.089993
C10	H23	1.091132
C10	H24	1.091035
C11	C13	1.390359
C11	C14	1.384698
C12	C15	1.507744
C12	H27	1.091570
C12	H26	1.088684
C13	C16	1.384190
C14	C17	1.384869
C14	H28	1.081443
C15	H29	1.088847
C15	H30	1.089666
C15	H31	1.090101
C16	C18	1.385778
C16	H32	1.081154
C17	C18	1.385289
C17	H33	1.080895

Solvation input


CPCM Dielectric	-0.01696553Eh
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	-2636.99742456	Eh
Nuclear Repulsion	2141.69378728	Eh
Electronic Energy	-4778.69121184	Eh
One Electron Energy	-7895.37782408	Eh
Two Electron Energy	3116.68661224	Eh
Potential Energy	-5268.01371929	Eh
Kinetic Energy	2631.01629473	Eh
Virial Ratio	2.00227332
Dispersion correction	-0.018087433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.35495	-33.63072	0.72423
y	-10.90935	10.85301	-0.05633
z	2.16010	-3.47539	-1.31529
μ [Debye]			3.81920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99742456	Eh
Final Single Point Energy	-2637.015512
CPCM Dielectric	-0.01696553	Eh
Nuclear Repulsion	2141.69378728	Eh
Dispersion correction	-0.018087433	Eh

Report data

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