Prothiofos_CONF197_water

Title:	Prothiofos_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393923
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_CONF197_water
Cl	-1.668014	-0.353299	2.506847
Cl	-4.959091	-0.121966	-1.728387
S	1.678857	-1.013740	-1.092233
S	2.985554	0.501324	1.680210
P	1.756890	0.598833	0.210077
O	0.249700	0.885259	0.756250
O	1.915078	1.827260	-0.798537
C	2.046692	-2.410810	0.027085
C	0.934601	-2.731691	1.005072
C	1.260152	-3.980242	1.808991
C	-0.929539	0.643037	0.113234
C	3.175565	2.127336	-1.440516
C	-1.948987	0.060542	0.859843
C	-1.167693	0.987055	-1.208710
C	3.275534	3.617946	-1.617717
C	-3.194486	-0.174836	0.301994
C	-2.406078	0.748557	-1.781326
C	-3.408403	0.169215	-1.022048
H	2.987823	-2.201097	0.533931
H	2.219634	-3.243078	-0.656595
H	0.789944	-1.891093	1.685581
H	-0.003255	-2.866077	0.462724
H	1.383453	-4.850253	1.163157
H	2.182254	-3.855811	2.378882
H	0.462393	-4.203492	2.516952
H	4.000936	1.753602	-0.830737
H	3.198547	1.610048	-2.399831
H	-0.402567	1.462413	-1.805356
H	4.207749	3.853402	-2.129727
H	2.456520	4.007806	-2.221742
H	3.280291	4.132632	-0.658025
H	-3.979298	-0.621407	0.896325
H	-2.578567	1.022635	-2.812466

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	1.721288
Cl2	C18	1.728680
S3	C8	1.827561
S3	P5	2.074245
S4	P5	1.918441
P5	O7	1.597297
P5	O6	1.628486
O6	C11	1.364824
O7	C12	1.446033
C8	H19	1.089312
C8	H20	1.090870
C8	C9	1.515312
C9	C10	1.520246
C9	H21	1.091157
C9	H22	1.091684
C10	H24	1.091115
C10	H23	1.090515
C10	H25	1.089710
C11	C13	1.391402
C11	C14	1.386579
C12	H27	1.090138
C12	H26	1.092129
C12	C15	1.504431
C13	C16	1.384870
C14	C17	1.385052
C14	H28	1.080449
C15	H29	1.089320
C15	H30	1.089780
C15	H31	1.089006
C16	H32	1.081011
C16	C18	1.384637
C17	H33	1.080796
C17	C18	1.384484

Solvation input


CPCM Dielectric	-0.01854750Eh
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	-2636.99801383	Eh
Nuclear Repulsion	2132.27130134	Eh
Electronic Energy	-4769.26931517	Eh
One Electron Energy	-7876.38621808	Eh
Two Electron Energy	3107.11690291	Eh
Potential Energy	-5268.01673352	Eh
Kinetic Energy	2631.01871969	Eh
Virial Ratio	2.00227262
Dispersion correction	-0.018247473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.31124	-25.91530	0.39594
y	-5.71327	5.26386	-0.44941
z	-5.27823	3.34432	-1.93391
μ [Debye]			5.14596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99801383	Eh
Final Single Point Energy	-2637.0162613
CPCM Dielectric	-0.0185475	Eh
Nuclear Repulsion	2132.27130134	Eh
Dispersion correction	-0.018247473	Eh

Report data

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