Prothiofos_CONF52_water

Title:	Prothiofos_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393816
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_CONF52_water
Cl	-1.537950	1.624496	1.838623
Cl	-4.680391	-1.929319	-0.666109
S	1.895577	-1.056833	-0.731703
S	2.104026	1.291386	1.724107
P	1.653980	0.910790	-0.102963
O	0.156545	1.375563	-0.578466
O	2.412296	1.752573	-1.228012
C	1.896330	-1.992377	0.840747
C	0.524028	-2.243543	1.432962
C	-0.371660	-3.100828	0.556892
C	-0.960129	0.586476	-0.584727
C	3.766669	2.220706	-1.057372
C	-1.848580	0.611283	0.484571
C	-1.251038	-0.190908	-1.694791
C	4.789691	1.122128	-1.200798
C	-2.999994	-0.160637	0.463717
C	-2.400773	-0.960603	-1.733981
C	-3.257554	-0.947970	-0.645568
H	2.551614	-1.469337	1.536048
H	2.384930	-2.931910	0.574246
H	0.685109	-2.744088	2.391884
H	0.041751	-1.291764	1.666478
H	-0.545015	-2.641459	-0.416481
H	0.073203	-4.082660	0.385092
H	-1.344247	-3.255482	1.024434
H	3.893212	2.973316	-1.833272
H	3.856516	2.717298	-0.089655
H	-0.576958	-0.189061	-2.540443
H	5.783677	1.569828	-1.181061
H	4.736867	0.399736	-0.386411
H	4.680220	0.591020	-2.145951
H	-3.679464	-0.142993	1.304647
H	-2.614326	-1.567018	-2.602682

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	1.719462
Cl2	C18	1.728564
S3	P5	2.079717
S3	C8	1.829711
S4	P5	1.919786
P5	O6	1.638423
P5	O7	1.596677
O6	C11	1.367354
O7	C12	1.443119
C8	H19	1.089225
C8	C9	1.515591
C8	H20	1.092005
C9	H21	1.093629
C9	C10	1.518122
C9	H22	1.092247
C10	H24	1.091518
C10	H25	1.090155
C10	H23	1.090196
C11	C14	1.386072
C11	C13	1.390453
C12	H27	1.091399
C12	H26	1.088327
C12	C15	1.507985
C13	C16	1.386380
C14	H28	1.081441
C14	C17	1.384145
C15	H29	1.090336
C15	H31	1.089667
C15	H30	1.089893
C16	C18	1.384465
C16	H32	1.081274
C17	C18	1.385235
C17	H33	1.080734

Solvation input


CPCM Dielectric	-0.01759959Eh
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	-2636.99329071	Eh
Nuclear Repulsion	2188.08608465	Eh
Electronic Energy	-4825.07937536	Eh
One Electron Energy	-7988.32938335	Eh
Two Electron Energy	3163.25000799	Eh
Potential Energy	-5268.01683972	Eh
Kinetic Energy	2631.02354901	Eh
Virial Ratio	2.00226898
Dispersion correction	-0.020825606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.64331	-24.77723	0.86608
y	-11.74690	10.48106	-1.26584
z	-3.74578	2.77729	-0.96849
μ [Debye]			4.61069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99329071	Eh
Final Single Point Energy	-2637.01411632
CPCM Dielectric	-0.01759959	Eh
Nuclear Repulsion	2188.08608465	Eh
Dispersion correction	-0.020825606	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License