Prothiofos_CONF162_water

Title:	Prothiofos_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393942
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_CONF162_water
Cl	-1.514719	-2.200216	-0.237836
Cl	-5.393786	1.467350	0.313794
S	2.832447	-0.798070	-1.070753
S	1.009478	0.213684	1.675244
P	1.381738	0.385722	-0.201317
O	0.098500	0.061621	-1.166760
O	1.806100	1.829878	-0.737323
C	2.483634	-2.429260	-0.308333
C	3.288883	-2.676234	0.952949
C	2.960213	-4.039197	1.544689
C	-1.170932	0.416355	-0.790837
C	2.474922	2.805675	0.095429
C	-2.044885	-0.566307	-0.341212
C	-1.606947	1.727046	-0.890911
C	3.923672	2.464806	0.335305
C	-3.349160	-0.249668	0.000464
C	-2.908474	2.059337	-0.554548
C	-3.765826	1.066965	-0.107459
H	2.732618	-3.153540	-1.084986
H	1.412015	-2.515406	-0.128213
H	4.354493	-2.614051	0.722515
H	3.073716	-1.892261	1.680449
H	1.902398	-4.113565	1.802810
H	3.188567	-4.844544	0.844827
H	3.535160	-4.218358	2.453457
H	2.378300	3.741459	-0.451207
H	1.931482	2.906625	1.036172
H	-0.932723	2.492918	-1.250483
H	4.387639	3.283826	0.885476
H	4.039430	1.559923	0.932488
H	4.468631	2.339540	-0.600055
H	-4.023353	-1.020594	0.347269
H	-3.242655	3.083481	-0.643035

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	1.720878
Cl2	C18	1.728588
S3	C8	1.834049
S3	P5	2.064422
S4	P5	1.920848
P5	O6	1.638237
P5	O7	1.597802
O6	C11	1.370625
O7	C12	1.446713
C8	C9	1.516659
C8	H19	1.090763
C8	H20	1.090060
C9	H22	1.090948
C9	C10	1.521791
C9	H21	1.092012
C10	H23	1.091389
C10	H25	1.090194
C10	H24	1.091117
C11	C14	1.384931
C11	C13	1.389813
C12	C15	1.507517
C12	H26	1.088043
C12	H27	1.091107
C13	C16	1.384968
C14	H28	1.081864
C14	C17	1.384749
C15	H30	1.090340
C15	H29	1.090297
C15	H31	1.089757
C16	H32	1.081266
C16	C18	1.385200
C17	H33	1.080915
C17	C18	1.385548

Solvation input


CPCM Dielectric	-0.01707512Eh
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	-2636.99719943	Eh
Nuclear Repulsion	2127.75780727	Eh
Electronic Energy	-4764.75500670	Eh
One Electron Energy	-7867.94443392	Eh
Two Electron Energy	3103.18942722	Eh
Potential Energy	-5268.00994817	Eh
Kinetic Energy	2631.01274874	Eh
Virial Ratio	2.00227458
Dispersion correction	-0.017989160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.82873	-34.82102	1.00772
y	-3.95698	4.56194	0.60497
z	6.44176	-6.80162	-0.35986
μ [Debye]			3.12442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99719943	Eh
Final Single Point Energy	-2637.01518859
CPCM Dielectric	-0.01707512	Eh
Nuclear Repulsion	2127.75780727	Eh
Dispersion correction	-0.017989160	Eh

Report data

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