Prothiofos_CONF632_water

Title:	Prothiofos_CONF632_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393788
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_CONF632_water
Cl	-0.797155	1.559563	-2.397621
Cl	-5.159759	2.187073	0.671627
S	2.342467	-1.367669	-1.404754
S	1.041743	-1.785975	1.719222
P	1.020350	-0.779840	0.080835
O	-0.361463	-0.840385	-0.788515
O	1.145937	0.806418	0.206288
C	3.390125	-2.605601	-0.561763
C	4.497263	-2.003699	0.281304
C	5.363397	-3.094356	0.895195
C	-1.470808	-0.126413	-0.408521
C	2.214263	1.423670	0.960694
C	-1.798486	1.031745	-1.104039
C	-2.286237	-0.568618	0.618531
C	1.734216	1.857724	2.321038
C	-2.937867	1.748793	-0.777942
C	-3.426856	0.140806	0.958121
C	-3.737253	1.294632	0.258282
H	3.801789	-3.193731	-1.383983
H	2.744669	-3.263559	0.019956
H	5.109368	-1.343399	-0.336165
H	4.063638	-1.387792	1.071952
H	6.151273	-2.663502	1.513578
H	4.775220	-3.760987	1.528244
H	5.842681	-3.703240	0.126871
H	3.067737	0.745589	1.040256
H	2.531783	2.278228	0.364795
H	-2.041162	-1.479519	1.147313
H	2.546016	2.376944	2.831556
H	0.893404	2.547265	2.246501
H	1.439290	1.007883	2.935612
H	-3.191028	2.647671	-1.322754
H	-4.060627	-0.211235	1.759557

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	1.718898
Cl2	C18	1.729401
S3	C8	1.827757
S3	P5	2.073767
S4	P5	1.922779
P5	O7	1.596159
P5	O6	1.633659
O6	C11	1.372879
O7	C12	1.446184
C8	C9	1.516180
C8	H19	1.091517
C8	H20	1.089917
C9	H22	1.092015
C9	C10	1.522033
C9	H21	1.091758
C10	H23	1.090312
C10	H24	1.091375
C10	H25	1.091226
C11	C14	1.383946
C11	C13	1.390125
C12	C15	1.506447
C12	H26	1.092951
C12	H27	1.089121
C13	C16	1.385166
C14	C17	1.385502
C14	H28	1.081394
C15	H31	1.089455
C15	H29	1.090522
C15	H30	1.089948
C16	C18	1.385294
C16	H32	1.081153
C17	H33	1.080693
C17	C18	1.384715

Solvation input


CPCM Dielectric	-0.01688934Eh
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	-2636.99576402	Eh
Nuclear Repulsion	2116.12050688	Eh
Electronic Energy	-4753.11627090	Eh
One Electron Energy	-7844.56748038	Eh
Two Electron Energy	3091.45120948	Eh
Potential Energy	-5268.01168907	Eh
Kinetic Energy	2631.01592504	Eh
Virial Ratio	2.00227283
Dispersion correction	-0.017566674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.77377	-37.31637	1.45741
y	-12.66065	12.82087	0.16022
z	15.02185	-14.58784	0.43401
μ [Debye]			3.88660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99576402	Eh
Final Single Point Energy	-2637.0133307
CPCM Dielectric	-0.01688934	Eh
Nuclear Repulsion	2116.12050688	Eh
Dispersion correction	-0.017566674	Eh

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