Prothiofos_CONF575_water

Title:	Prothiofos_CONF575_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393804
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_CONF575_water
Cl	-0.640607	1.721173	-2.282768
Cl	-5.098549	1.888852	0.698364
S	2.718191	-1.427108	-1.002569
S	1.168621	-0.968260	2.031399
P	1.339712	-0.453183	0.185489
O	-0.021640	-0.678815	-0.707297
O	1.730556	1.060554	-0.114454
C	2.447626	-3.173836	-0.492416
C	3.393962	-3.621692	0.603918
C	4.854105	-3.614011	0.188207
C	-1.203826	-0.080503	-0.354190
C	1.871632	2.081332	0.900207
C	-1.614742	1.066297	-1.024771
C	-2.012033	-0.626263	0.629992
C	0.555108	2.737906	1.224563
C	-2.815946	1.677927	-0.705431
C	-3.216745	-0.027005	0.958757
C	-3.600765	1.125800	0.293093
H	2.600388	-3.749900	-1.406102
H	1.403323	-3.301157	-0.208515
H	3.244182	-3.001895	1.489798
H	3.097270	-4.636526	0.883872
H	5.490347	-3.967141	0.999783
H	5.025024	-4.261849	-0.673160
H	5.194545	-2.611545	-0.076952
H	2.327221	1.649393	1.792146
H	2.573642	2.797618	0.477001
H	-1.704297	-1.531705	1.133958
H	0.105556	3.197806	0.345243
H	-0.155948	2.032603	1.656251
H	0.728870	3.525115	1.959253
H	-3.128720	2.569851	-1.230122
H	-3.841633	-0.459290	1.727569

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	1.720569
Cl2	C18	1.729118
S3	P5	2.064029
S3	C8	1.839707
S4	P5	1.924048
P5	O7	1.591893
P5	O6	1.643550
O6	C11	1.371213
O7	C12	1.446177
C8	H19	1.090875
C8	H20	1.089669
C8	C9	1.515940
C9	H21	1.091497
C9	C10	1.518187
C9	H22	1.093750
C10	H23	1.090028
C10	H24	1.091266
C10	H25	1.091397
C11	C14	1.385520
C11	C13	1.390569
C12	H26	1.090728
C12	H27	1.088571
C12	C15	1.506496
C13	C16	1.385265
C14	C17	1.385109
C14	H28	1.080976
C15	H31	1.090716
C15	H30	1.090600
C15	H29	1.089407
C16	H32	1.081044
C16	C18	1.384859
C17	H33	1.080938
C17	C18	1.385474

Solvation input


CPCM Dielectric	-0.01638118Eh
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	-2636.99459801	Eh
Nuclear Repulsion	2140.21382007	Eh
Electronic Energy	-4777.20841808	Eh
One Electron Energy	-7892.60881562	Eh
Two Electron Energy	3115.40039754	Eh
Potential Energy	-5268.01145501	Eh
Kinetic Energy	2631.01685700	Eh
Virial Ratio	2.00227203
Dispersion correction	-0.018891444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.04991	-27.81501	0.23490
y	-15.44668	15.11730	-0.32938
z	10.08780	-9.82577	0.26203
μ [Debye]			1.22516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99459801	Eh
Final Single Point Energy	-2637.01348945
CPCM Dielectric	-0.01638118	Eh
Nuclear Repulsion	2140.21382007	Eh
Dispersion correction	-0.018891444	Eh

Report data

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