Prothiofos_CONF218_water

Title:	Prothiofos_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393913
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_CONF218_water
Cl	-1.589603	-2.185625	-0.257255
Cl	-5.455642	1.494638	0.378677
S	2.639630	-1.081320	-0.965043
S	0.936329	0.269679	1.696802
P	1.316445	0.295377	-0.185818
O	0.012431	0.070776	-1.148117
O	1.883075	1.655548	-0.804611
C	2.280285	-2.598312	0.004621
C	3.549540	-3.138203	0.641176
C	4.133712	-2.234418	1.712371
C	-1.245342	0.435464	-0.753173
C	2.717682	2.562803	-0.047913
C	-2.125051	-0.551400	-0.325800
C	-1.664701	1.753135	-0.812023
C	4.101917	2.021650	0.209359
C	-3.426648	-0.233565	0.023849
C	-2.962863	2.087674	-0.464581
C	-3.830121	1.090015	-0.049172
H	1.843284	-3.317751	-0.685447
H	1.535164	-2.360730	0.764355
H	3.293568	-4.107978	1.075751
H	4.294511	-3.342132	-0.131814
H	3.411823	-2.047496	2.508037
H	5.014593	-2.691834	2.162819
H	4.436879	-1.268535	1.306238
H	2.760580	3.462518	-0.658410
H	2.213606	2.812450	0.887067
H	-0.979946	2.521320	-1.146359
H	4.093169	1.160507	0.878204
H	4.606370	1.741761	-0.714973
H	4.692743	2.802955	0.688606
H	-4.108030	-1.006901	0.349918
H	-3.287395	3.117156	-0.520063

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	1.721074
Cl2	C18	1.728899
S3	C8	1.835931
S3	P5	2.062354
S4	P5	1.920783
P5	O7	1.598136
P5	O6	1.636129
O6	C11	1.367834
O7	C12	1.446469
C8	C9	1.519109
C8	H19	1.088465
C8	H20	1.090342
C9	H22	1.092741
C9	H21	1.093088
C9	C10	1.518401
C10	H25	1.090772
C10	H24	1.089993
C10	H23	1.090481
C11	C14	1.384046
C11	C13	1.389401
C12	C15	1.508357
C12	H26	1.088133
C12	H27	1.091148
C13	C16	1.384712
C14	H28	1.082025
C14	C17	1.384867
C15	H29	1.090412
C15	H31	1.090500
C15	H30	1.089587
C16	H32	1.081042
C16	C18	1.385636
C17	H33	1.080848
C17	C18	1.385650

Solvation input


CPCM Dielectric	-0.01725951Eh
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	-2636.99606710	Eh
Nuclear Repulsion	2133.43003331	Eh
Electronic Energy	-4770.42610041	Eh
One Electron Energy	-7879.36585782	Eh
Two Electron Energy	3108.93975741	Eh
Potential Energy	-5268.02615286	Eh
Kinetic Energy	2631.03008576	Eh
Virial Ratio	2.00226755
Dispersion correction	-0.018469104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.28548	-39.11967	1.16581
y	-1.59711	2.00563	0.40852
z	6.32143	-6.59161	-0.27019
μ [Debye]			3.21415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9960671	Eh
Final Single Point Energy	-2637.01453621
CPCM Dielectric	-0.01725951	Eh
Nuclear Repulsion	2133.43003331	Eh
Dispersion correction	-0.018469104	Eh

Report data

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