Prothiofos_CONF159_water

Title:	Prothiofos_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393945
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_CONF159_water
Cl	-1.430888	-1.763777	-1.757209
Cl	-5.425520	0.888881	0.661231
S	2.870140	-0.550894	-0.955296
S	1.043553	0.031159	1.899742
P	1.465054	0.539547	0.095704
O	0.195697	0.489811	-0.936853
O	1.960145	2.036430	-0.155375
C	2.316115	-2.264216	-0.599553
C	3.020629	-2.880128	0.592798
C	2.505772	-4.287986	0.851150
C	-1.102790	0.611445	-0.528722
C	2.766348	2.770727	0.793305
C	-1.993156	-0.400337	-0.868117
C	-1.558475	1.712641	0.179326
C	4.194318	2.289909	0.833543
C	-3.330015	-0.318572	-0.513635
C	-2.889457	1.804258	0.549106
C	-3.761799	0.785144	0.202176
H	2.528126	-2.818359	-1.514732
H	1.233100	-2.267323	-0.473087
H	4.096971	-2.900754	0.410147
H	2.858200	-2.257098	1.473689
H	3.012249	-4.736683	1.705610
H	1.435986	-4.283939	1.065897
H	2.668746	-4.938783	-0.009156
H	2.711079	3.802542	0.451893
H	2.300271	2.714145	1.778323
H	-0.880447	2.515890	0.434275
H	4.280330	1.286043	1.249079
H	4.649516	2.299693	-0.156741
H	4.769919	2.960997	1.471498
H	-4.015095	-1.109295	-0.785799
H	-3.234817	2.666197	1.102357

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	1.722091
Cl2	C18	1.729006
S3	C8	1.835475
S3	P5	2.065897
S4	P5	1.921113
P5	O7	1.596501
P5	O6	1.637045
O6	C11	1.366541
O7	C12	1.445389
C8	C9	1.515714
C8	H19	1.090677
C8	H20	1.090378
C9	H22	1.091109
C9	C10	1.521147
C9	H21	1.091924
C10	H23	1.089931
C10	H25	1.090974
C10	H24	1.091135
C11	C14	1.386223
C11	C13	1.389836
C12	C15	1.507283
C12	H26	1.088237
C12	H27	1.091187
C13	C16	1.385473
C14	H28	1.081633
C14	C17	1.384429
C15	H29	1.089869
C15	H31	1.090258
C15	H30	1.089937
C16	H32	1.081041
C16	C18	1.384562
C17	H33	1.080879
C17	C18	1.385617

Solvation input


CPCM Dielectric	-0.01717053Eh
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	-2636.99655486	Eh
Nuclear Repulsion	2120.20005854	Eh
Electronic Energy	-4757.19661339	Eh
One Electron Energy	-7852.63265211	Eh
Two Electron Energy	3095.43603872	Eh
Potential Energy	-5268.01109523	Eh
Kinetic Energy	2631.01454038	Eh
Virial Ratio	2.00227365
Dispersion correction	-0.017864483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.68452	-33.62150	1.06303
y	-5.89123	6.41310	0.52187
z	8.94430	-8.91253	0.03177
μ [Debye]			3.01113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99655486	Eh
Final Single Point Energy	-2637.01441934
CPCM Dielectric	-0.01717053	Eh
Nuclear Repulsion	2120.20005854	Eh
Dispersion correction	-0.017864483	Eh

Report data

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