Prothiofos_CONF121_water

Title:	Prothiofos_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393963
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_CONF121_water
Cl	-0.533873	1.589044	-2.117444
Cl	-5.372167	-0.065356	-0.468613
S	1.202789	-1.191342	-0.820372
S	1.336160	-0.941739	2.591339
P	1.414407	-0.037529	0.900445
O	0.256677	1.095975	0.638899
O	2.702761	0.883873	0.774728
C	1.648987	-2.881909	-0.277292
C	3.092684	-3.265764	-0.543393
C	4.116779	-2.485273	0.260983
C	-1.051969	0.785563	0.400073
C	3.049224	1.632526	-0.416996
C	-1.566702	0.995777	-0.874732
C	-1.880422	0.316381	1.405694
C	2.711533	3.094573	-0.264912
C	-2.898939	0.741217	-1.150885
C	-3.214057	0.050844	1.142892
C	-3.708958	0.262646	-0.133479
H	0.970640	-3.520250	-0.843759
H	1.384477	-2.980006	0.776676
H	3.172489	-4.329366	-0.302159
H	3.306042	-3.178850	-1.610746
H	3.916320	-2.547248	1.331124
H	5.118073	-2.878917	0.086886
H	4.133719	-1.430794	-0.017219
H	4.121303	1.491322	-0.542932
H	2.561729	1.205513	-1.295528
H	-1.487522	0.168879	2.402465
H	3.088122	3.628568	-1.137605
H	1.638336	3.268188	-0.208267
H	3.185050	3.525245	0.616899
H	-3.291323	0.910511	-2.144047
H	-3.855820	-0.314052	1.932448

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	1.721347
Cl2	C18	1.728052
S3	P5	2.082613
S3	C8	1.830859
S4	P5	1.919073
P5	O7	1.588912
P5	O6	1.641212
O6	C11	1.365997
O7	C12	1.449387
C8	C9	1.517371
C8	H20	1.091072
C8	H19	1.090192
C9	H21	1.093532
C9	H22	1.091933
C9	C10	1.518209
C10	H25	1.090692
C10	H24	1.089888
C10	H23	1.090517
C11	C13	1.390780
C11	C14	1.384825
C12	C15	1.508226
C12	H27	1.091700
C12	H26	1.088647
C13	C16	1.384166
C14	C17	1.384975
C14	H28	1.081517
C15	H31	1.089627
C15	H30	1.088624
C15	H29	1.090212
C16	C18	1.385740
C16	H32	1.081201
C17	C18	1.385247
C17	H33	1.080929

Solvation input


CPCM Dielectric	-0.01694462Eh
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	-2636.99573272	Eh
Nuclear Repulsion	2159.35503198	Eh
Electronic Energy	-4796.35076470	Eh
One Electron Energy	-7930.74921369	Eh
Two Electron Energy	3134.39844899	Eh
Potential Energy	-5268.01258346	Eh
Kinetic Energy	2631.01685074	Eh
Virial Ratio	2.00227246
Dispersion correction	-0.018948747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.02010	-32.50296	0.51714
y	-8.47200	8.16816	-0.30384
z	1.46030	-2.81646	-1.35616
μ [Debye]			3.76918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99573272	Eh
Final Single Point Energy	-2637.01468147
CPCM Dielectric	-0.01694462	Eh
Nuclear Repulsion	2159.35503198	Eh
Dispersion correction	-0.018948747	Eh

Report data

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