Prothiofos_CONF421_water

Title:	Prothiofos_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393845
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_CONF421_water
Cl	-1.465199	2.931486	0.309127
Cl	-5.434506	-0.681188	0.207212
S	1.846392	-1.480501	-0.971810
S	1.074245	0.441636	1.745429
P	1.342614	0.367023	-0.151991
O	0.073146	0.861020	-1.062595
O	2.373652	1.383652	-0.816156
C	1.619696	-2.640675	0.428899
C	2.855087	-2.794676	1.294293
C	4.059802	-3.345278	0.551854
C	-1.201031	0.468500	-0.750192
C	3.614873	1.754246	-0.177314
C	-2.044051	1.365583	-0.103318
C	-1.675825	-0.783707	-1.104980
C	4.641248	0.648675	-0.176684
C	-3.353342	1.020091	0.187376
C	-2.980184	-1.146811	-0.811932
C	-3.804554	-0.241514	-0.164397
H	1.357351	-3.584087	-0.052950
H	0.754450	-2.319042	1.006378
H	3.096693	-1.836529	1.758631
H	2.584985	-3.471140	2.110052
H	3.840274	-4.315526	0.102890
H	4.384029	-2.675482	-0.246295
H	4.904503	-3.477151	1.228053
H	3.967518	2.608157	-0.752279
H	3.404648	2.095761	0.837799
H	-1.029469	-1.477859	-1.624947
H	4.816429	0.258785	-1.178903
H	5.582323	1.056851	0.193009
H	4.362731	-0.178349	0.476497
H	-4.004782	1.725571	0.684096
H	-3.342362	-2.125880	-1.092200

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	1.719661
Cl2	C18	1.728627
S3	C8	1.832861
S3	P5	2.083084
S4	P5	1.917757
P5	O6	1.638530
P5	O7	1.593013
O6	C11	1.369377
O7	C12	1.444330
C8	C9	1.516184
C8	H20	1.088844
C8	H19	1.091343
C9	H21	1.091801
C9	H22	1.093628
C9	C10	1.518459
C10	H25	1.090025
C10	H24	1.091234
C10	H23	1.091395
C11	C13	1.390643
C11	C14	1.385398
C12	C15	1.508553
C12	H27	1.091458
C12	H26	1.088167
C13	C16	1.384959
C14	H28	1.081660
C14	C17	1.385306
C15	H31	1.090039
C15	H30	1.090368
C15	H29	1.089562
C16	H32	1.081114
C16	C18	1.385274
C17	C18	1.385081
C17	H33	1.080879

Solvation input


CPCM Dielectric	-0.01799672Eh
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	-2636.99414462	Eh
Nuclear Repulsion	2135.21239259	Eh
Electronic Energy	-4772.20653721	Eh
One Electron Energy	-7882.77473055	Eh
Two Electron Energy	3110.56819334	Eh
Potential Energy	-5268.02426034	Eh
Kinetic Energy	2631.03011573	Eh
Virial Ratio	2.00226680
Dispersion correction	-0.018501499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.98748	-39.67888	1.30860
y	-20.13268	18.64982	-1.48285
z	2.57173	-2.82901	-0.25728
μ [Debye]			5.06927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99414462	Eh
Final Single Point Energy	-2637.01264612
CPCM Dielectric	-0.01799672	Eh
Nuclear Repulsion	2135.21239259	Eh
Dispersion correction	-0.018501499	Eh

Report data

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