Prothiofos_CONF167_water

Title:	Prothiofos_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393939
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_CONF167_water
Cl	-0.952576	2.825067	-1.001378
Cl	-5.608043	0.558771	0.434354
S	1.527405	-2.305299	-0.627081
S	0.902455	-0.162983	1.971866
P	1.261656	-0.390963	0.099554
O	0.073294	0.118672	-0.905061
O	2.500275	0.404669	-0.510075
C	2.555950	-3.044338	0.695367
C	3.948698	-2.457021	0.829995
C	4.766336	-2.478962	-0.449197
C	-1.242502	0.188521	-0.545370
C	2.781652	1.771223	-0.109393
C	-1.866723	1.429959	-0.577460
C	-1.970719	-0.935400	-0.190595
C	3.986029	1.809279	0.793942
C	-3.214843	1.552300	-0.283870
C	-3.316650	-0.827891	0.116157
C	-3.925799	0.415590	0.064193
H	2.604552	-4.097404	0.412693
H	1.997842	-2.980456	1.629105
H	3.890181	-1.440180	1.224855
H	4.453881	-3.046461	1.599694
H	4.339318	-1.830411	-1.214346
H	5.783411	-2.135530	-0.260536
H	4.827785	-3.486547	-0.864028
H	2.957811	2.317270	-1.034776
H	1.912910	2.215484	0.379643
H	-1.493875	-1.906909	-0.166637
H	4.861116	1.373757	0.311504
H	4.217945	2.847200	1.034454
H	3.799737	1.281447	1.729023
H	-3.694651	2.520614	-0.319456
H	-3.878369	-1.709912	0.389817

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	1.720958
Cl2	C18	1.728428
S3	P5	2.064777
S3	C8	1.831107
S4	P5	1.920040
P5	O6	1.637432
P5	O7	1.593378
O6	C11	1.365861
O7	C12	1.451616
C8	H20	1.089694
C8	H19	1.091428
C8	C9	1.517502
C9	H21	1.092385
C9	H22	1.093200
C9	C10	1.518336
C10	H25	1.091370
C10	H23	1.090145
C10	H24	1.089945
C11	C13	1.389910
C11	C14	1.385411
C12	H26	1.088822
C12	C15	1.505984
C12	H27	1.091438
C13	C16	1.385132
C14	H28	1.082490
C14	C17	1.384625
C15	H29	1.090047
C15	H30	1.090372
C15	H31	1.089811
C16	C18	1.385177
C16	H32	1.081256
C17	H33	1.080916
C17	C18	1.385643

Solvation input


CPCM Dielectric	-0.01653078Eh
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	-2636.99747663	Eh
Nuclear Repulsion	2125.02481145	Eh
Electronic Energy	-4762.02228808	Eh
One Electron Energy	-7862.33937022	Eh
Two Electron Energy	3100.31708214	Eh
Potential Energy	-5268.02529141	Eh
Kinetic Energy	2631.02781478	Eh
Virial Ratio	2.00226895
Dispersion correction	-0.018679801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.19231	-40.93892	1.25339
y	-13.44669	12.77279	-0.67389
z	4.78523	-4.86135	-0.07613
μ [Debye]			3.62233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99747663	Eh
Final Single Point Energy	-2637.01615643
CPCM Dielectric	-0.01653078	Eh
Nuclear Repulsion	2125.02481145	Eh
Dispersion correction	-0.018679801	Eh

Report data

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