Prothiofos_CONF579_water

Title:	Prothiofos_CONF579_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393802
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_CONF579_water
Cl	-0.641819	1.695799	-2.296988
Cl	-5.089952	1.927756	0.693905
S	2.696922	-1.436870	-1.014023
S	1.169758	-0.994891	2.031805
P	1.326490	-0.469255	0.187597
O	-0.037953	-0.695359	-0.700054
O	1.707012	1.047677	-0.108540
C	2.483106	-3.179817	-0.466602
C	3.463492	-3.584871	0.616571
C	4.914026	-3.546799	0.168834
C	-1.214340	-0.083687	-0.349940
C	1.853734	2.063312	0.909823
C	-1.617868	1.060004	-1.030705
C	-2.024185	-0.612849	0.641923
C	0.537193	2.714215	1.246795
C	-2.812910	1.684629	-0.713752
C	-3.222903	-0.000473	0.968201
C	-3.599387	1.148966	0.292458
H	2.630501	-3.768467	-1.372924
H	1.448865	-3.327257	-0.157407
H	3.316473	-2.954382	1.494925
H	3.199302	-4.601856	0.919194
H	5.083122	-4.205356	-0.684790
H	5.222235	-2.540850	-0.120874
H	5.576332	-3.869293	0.972098
H	2.317022	1.628307	1.796100
H	2.550560	2.783463	0.485356
H	-1.723084	-1.516717	1.152922
H	0.079646	3.174724	0.371829
H	-0.167979	2.004501	1.681001
H	0.713449	3.499647	1.982690
H	-3.119125	2.574956	-1.245177
H	-3.850070	-0.420888	1.741768

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	1.720575
Cl2	C18	1.729005
S3	P5	2.063554
S3	C8	1.839362
S4	P5	1.924048
P5	O7	1.591721
P5	O6	1.643396
O6	C11	1.371353
O7	C12	1.445720
C8	H19	1.090712
C8	H20	1.089493
C8	C9	1.516077
C9	H21	1.091163
C9	C10	1.518541
C9	H22	1.093451
C10	H25	1.089901
C10	H23	1.091313
C10	H24	1.091264
C11	C14	1.385516
C11	C13	1.390793
C12	H26	1.090574
C12	H27	1.088281
C12	C15	1.506820
C13	C16	1.385186
C14	C17	1.385058
C14	H28	1.081092
C15	H31	1.090647
C15	H30	1.090640
C15	H29	1.089488
C16	H32	1.081139
C16	C18	1.384897
C17	H33	1.080969
C17	C18	1.385489

Solvation input


CPCM Dielectric	-0.01632934Eh
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	-2636.99458818	Eh
Nuclear Repulsion	2140.14915849	Eh
Electronic Energy	-4777.14374667	Eh
One Electron Energy	-7892.48511545	Eh
Two Electron Energy	3115.34136878	Eh
Potential Energy	-5268.01468187	Eh
Kinetic Energy	2631.02009369	Eh
Virial Ratio	2.00227079
Dispersion correction	-0.018892781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.34634	-28.08974	0.25660
y	-15.25233	14.94239	-0.30994
z	10.24464	-9.95314	0.29150
μ [Debye]			1.26295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99458818	Eh
Final Single Point Energy	-2637.01348096
CPCM Dielectric	-0.01632934	Eh
Nuclear Repulsion	2140.14915849	Eh
Dispersion correction	-0.018892781	Eh

Report data

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