Prothiofos_CONF56_water

Title:	Prothiofos_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393808
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_CONF56_water
Cl	-0.760153	1.195103	-2.435779
Cl	-5.333052	1.134010	0.369795
S	3.047486	-0.871736	-0.516352
S	1.306884	-0.322065	2.372610
P	1.416351	-0.072203	0.469333
O	0.178142	-0.710700	-0.393675
O	1.376184	1.429704	-0.065327
C	3.360045	-2.395000	0.447278
C	2.341838	-3.499567	0.240197
C	2.221048	-3.966679	-1.199166
C	-1.105675	-0.267076	-0.192201
C	1.902971	2.550099	0.681313
C	-1.667988	0.638147	-1.085552
C	-1.860583	-0.749396	0.864284
C	3.407434	2.619489	0.629073
C	-2.974056	1.071033	-0.918495
C	-3.166852	-0.325875	1.043369
C	-3.705680	0.589142	0.153967
H	3.449744	-2.114394	1.495785
H	4.347981	-2.708593	0.105298
H	2.657518	-4.333135	0.873496
H	1.367204	-3.185951	0.620943
H	3.188966	-4.274402	-1.597761
H	1.546423	-4.819246	-1.273874
H	1.829019	-3.181504	-1.846282
H	1.455249	3.423680	0.211033
H	1.542818	2.498056	1.709885
H	-1.428861	-1.472646	1.541845
H	3.731737	3.539248	1.116750
H	3.876663	1.786028	1.151402
H	3.773030	2.639818	-0.397386
H	-3.407063	1.774338	-1.616149
H	-3.748962	-0.709218	1.869361

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	1.719732
Cl2	C18	1.729683
S3	C8	1.829374
S3	P5	2.066744
S4	P5	1.922727
P5	O7	1.594741
P5	O6	1.638787
O6	C11	1.373164
O7	C12	1.445773
C8	H19	1.089106
C8	H20	1.091471
C8	C9	1.516475
C9	H21	1.093415
C9	C10	1.518074
C9	H22	1.092352
C10	H23	1.091071
C10	H25	1.090388
C10	H24	1.089757
C11	C14	1.385164
C11	C13	1.390576
C12	H26	1.088468
C12	H27	1.091045
C12	C15	1.506968
C13	C16	1.386042
C14	C17	1.384839
C14	H28	1.081001
C15	H31	1.089813
C15	H29	1.090393
C15	H30	1.089798
C16	C18	1.384799
C16	H32	1.081136
C17	H33	1.080771
C17	C18	1.385145

Solvation input


CPCM Dielectric	-0.01591425Eh
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	-2636.99644024	Eh
Nuclear Repulsion	2141.25102475	Eh
Electronic Energy	-4778.24746499	Eh
One Electron Energy	-7894.96891544	Eh
Two Electron Energy	3116.72145045	Eh
Potential Energy	-5268.02343991	Eh
Kinetic Energy	2631.02699967	Eh
Virial Ratio	2.00226886
Dispersion correction	-0.017941724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.44449	-28.58470	0.85978
y	-13.38912	13.15183	-0.23729
z	5.84769	-5.60859	0.23910
μ [Debye]			2.34714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99644024	Eh
Final Single Point Energy	-2637.01438197
CPCM Dielectric	-0.01591425	Eh
Nuclear Repulsion	2141.25102475	Eh
Dispersion correction	-0.017941724	Eh

Report data

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