Prothiofos_CONF253_water

Title:	Prothiofos_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393901
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_CONF253_water
Cl	-1.519162	-1.877331	-1.446211
Cl	-5.443371	1.091536	0.711472
S	2.704561	-0.788959	-1.000447
S	0.933318	-0.030297	1.846480
P	1.393220	0.421756	0.036685
O	0.121420	0.471671	-0.991330
O	2.007650	1.870684	-0.230870
C	2.122050	-2.471865	-0.546345
C	3.235912	-3.288475	0.084694
C	3.699992	-2.766998	1.433468
C	-1.163703	0.639632	-0.558917
C	2.872200	2.537143	0.713855
C	-2.062372	-0.405615	-0.735565
C	-1.591405	1.822098	0.021319
C	4.251874	1.930131	0.768358
C	-3.387222	-0.271908	-0.355292
C	-2.910598	1.968831	0.414832
C	-3.794830	0.918876	0.223749
H	1.762411	-2.932889	-1.464235
H	1.276942	-2.380156	0.136343
H	2.849183	-4.305083	0.196357
H	4.080019	-3.360359	-0.605246
H	4.106857	-1.757250	1.357639
H	2.879236	-2.738103	2.150976
H	4.481078	-3.406772	1.844438
H	2.912872	3.566709	0.364483
H	2.399477	2.533233	1.697504
H	-0.894056	2.638917	0.155799
H	4.244645	0.925226	1.191656
H	4.712809	1.890019	-0.218427
H	4.880458	2.551390	1.406306
H	-4.081708	-1.087823	-0.501137
H	-3.238910	2.894539	0.866103

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	1.722220
Cl2	C18	1.727823
S3	C8	1.837852
S3	P5	2.064240
S4	P5	1.921255
P5	O7	1.596403
P5	O6	1.636087
O6	C11	1.366284
O7	C12	1.443648
C8	C9	1.518470
C8	H19	1.088304
C8	H20	1.090266
C9	H22	1.092566
C9	H21	1.093398
C9	C10	1.518717
C10	H23	1.091275
C10	H25	1.090093
C10	H24	1.090547
C11	C14	1.384857
C11	C13	1.389731
C12	C15	1.508289
C12	H26	1.087990
C12	H27	1.091351
C13	C16	1.384815
C14	H28	1.082393
C14	C17	1.384432
C15	H29	1.090444
C15	H31	1.089981
C15	H30	1.089869
C16	H32	1.081341
C16	C18	1.385424
C17	C18	1.385924
C17	H33	1.080911

Solvation input


CPCM Dielectric	-0.01721727Eh
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	-2636.99561203	Eh
Nuclear Repulsion	2132.29960017	Eh
Electronic Energy	-4769.29521220	Eh
One Electron Energy	-7876.98013200	Eh
Two Electron Energy	3107.68491979	Eh
Potential Energy	-5268.02519702	Eh
Kinetic Energy	2631.02958499	Eh
Virial Ratio	2.00226756
Dispersion correction	-0.018546738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.55078	-37.41853	1.13225
y	-3.88728	4.27158	0.38429
z	8.68950	-8.71176	-0.02227
μ [Debye]			3.03972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99561203	Eh
Final Single Point Energy	-2637.01415877
CPCM Dielectric	-0.01721727	Eh
Nuclear Repulsion	2132.29960017	Eh
Dispersion correction	-0.018546738	Eh

Report data

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