Prothiofos_CONF172_water

Title:	Prothiofos_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393936
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_CONF172_water
Cl	-1.087669	3.047664	-0.648299
Cl	-5.619320	0.349902	0.381590
S	1.582191	-2.012478	-1.104636
S	0.966059	-0.394204	1.850051
P	1.295509	-0.262691	-0.037277
O	0.088591	0.417388	-0.909306
O	2.510632	0.647218	-0.515833
C	2.536382	-3.006463	0.097812
C	3.965949	-2.538711	0.292891
C	4.718867	-3.472674	1.228180
C	-1.231603	0.359486	-0.569778
C	2.758453	1.946879	0.079185
C	-1.924274	1.557477	-0.437838
C	-1.900178	-0.840691	-0.393172
C	3.948514	1.877273	0.999393
C	-3.279418	1.563291	-0.151889
C	-3.252294	-0.850431	-0.096552
C	-3.929109	0.352462	0.020503
H	2.508510	-4.013064	-0.323988
H	1.981274	-3.029740	1.036254
H	4.469221	-2.490086	-0.674466
H	3.975391	-1.527292	0.705043
H	4.766016	-4.486057	0.826917
H	5.741962	-3.127663	1.377594
H	4.241385	-3.524391	2.207810
H	2.940122	2.619754	-0.757452
H	1.873517	2.306164	0.607564
H	-1.372815	-1.779219	-0.504287
H	4.156402	2.873980	1.389298
H	3.760082	1.217806	1.846081
H	4.838948	1.531102	0.474688
H	-3.812295	2.499371	-0.059448
H	-3.765732	-1.792023	0.037291

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	1.721877
Cl2	C18	1.728353
S3	P5	2.069588
S3	C8	1.828761
S4	P5	1.920375
P5	O6	1.636946
P5	O7	1.591689
O6	C11	1.364384
O7	C12	1.450717
C8	H20	1.090578
C8	C9	1.516743
C8	H19	1.091759
C9	H22	1.092212
C9	H21	1.091525
C9	C10	1.521163
C10	H23	1.090954
C10	H24	1.089991
C10	H25	1.091026
C11	C13	1.390102
C11	C14	1.385138
C12	H26	1.088910
C12	C15	1.505946
C12	H27	1.091504
C13	C16	1.384997
C14	H28	1.082263
C14	C17	1.384303
C15	H31	1.089964
C15	H29	1.090261
C15	H30	1.089626
C16	C18	1.384891
C16	H32	1.081087
C17	C18	1.385183
C17	H33	1.080800

Solvation input


CPCM Dielectric	-0.01655373Eh
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	-2636.99807575	Eh
Nuclear Repulsion	2105.38635463	Eh
Electronic Energy	-4742.38443038	Eh
One Electron Energy	-7822.96064263	Eh
Two Electron Energy	3080.57621225	Eh
Potential Energy	-5268.02247762	Eh
Kinetic Energy	2631.02440187	Eh
Virial Ratio	2.00227047
Dispersion correction	-0.017757047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.13436	-40.92052	1.21383
y	-16.25714	15.63260	-0.62454
z	7.68026	-7.87437	-0.19411
μ [Debye]			3.50466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99807575	Eh
Final Single Point Energy	-2637.0158328
CPCM Dielectric	-0.01655373	Eh
Nuclear Repulsion	2105.38635463	Eh
Dispersion correction	-0.017757047	Eh

Report data

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