Prothiofos_CONF530_water

Title:	Prothiofos_CONF530_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393815
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_CONF530_water
Cl	-1.539112	-1.357627	1.734297
Cl	-5.034482	0.584415	-1.848378
S	1.168964	-1.134645	-0.716904
S	2.761254	0.415068	1.897366
P	1.489298	0.536320	0.468990
O	0.037937	1.001163	1.052095
O	1.714293	1.672610	-0.632647
C	1.644899	-2.508906	0.397557
C	3.083163	-2.942430	0.186828
C	3.464498	-4.057947	1.148502
C	-1.124898	0.903234	0.331140
C	2.965816	1.768510	-1.352034
C	-1.981127	-0.164228	0.577315
C	-1.481329	1.871788	-0.591672
C	3.069473	3.150675	-1.937906
C	-3.190846	-0.267121	-0.087991
C	-2.687219	1.780999	-1.267472
C	-3.527268	0.709602	-1.011124
H	0.947699	-3.314042	0.163247
H	1.460469	-2.209382	1.428393
H	3.215901	-3.276832	-0.844480
H	3.743568	-2.085392	0.331131
H	4.496776	-4.370438	0.989863
H	3.372967	-3.733817	2.186364
H	2.830399	-4.936190	1.017306
H	3.793689	1.572581	-0.667200
H	2.979889	1.004907	-2.131685
H	-0.826294	2.712469	-0.773321
H	2.256650	3.356078	-2.633973
H	3.070162	3.914659	-1.160977
H	4.007704	3.230564	-2.486789
H	-3.854297	-1.097062	0.111078
H	-2.959856	2.542723	-1.984125

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	1.719938
Cl2	C18	1.728687
S3	C8	1.832247
S3	P5	2.073905
S4	P5	1.916463
P5	O6	1.631729
P5	O7	1.598556
O6	C11	1.371697
O7	C12	1.446729
C8	C9	1.516889
C8	H19	1.090520
C8	H20	1.089198
C9	H22	1.091546
C9	H21	1.092264
C9	C10	1.521385
C10	H25	1.091148
C10	H24	1.091144
C10	H23	1.090144
C11	C14	1.384457
C11	C13	1.390398
C12	H27	1.091395
C12	H26	1.092135
C12	C15	1.504783
C13	C16	1.384427
C14	H28	1.081116
C14	C17	1.385323
C15	H31	1.089923
C15	H29	1.089670
C15	H30	1.089629
C16	H32	1.081017
C16	C18	1.385403
C17	H33	1.080808
C17	C18	1.385384

Solvation input


CPCM Dielectric	-0.01776509Eh
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	-2636.99785805	Eh
Nuclear Repulsion	2131.17188352	Eh
Electronic Energy	-4768.16974158	Eh
One Electron Energy	-7874.37963954	Eh
Two Electron Energy	3106.20989796	Eh
Potential Energy	-5268.01406838	Eh
Kinetic Energy	2631.01621032	Eh
Virial Ratio	2.00227351
Dispersion correction	-0.017585861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.21524	-33.85028	0.36496
y	-5.81118	5.56777	-0.24340
z	-6.50791	4.75331	-1.75460
μ [Debye]			4.59711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99785805	Eh
Final Single Point Energy	-2637.01544391
CPCM Dielectric	-0.01776509	Eh
Nuclear Repulsion	2131.17188352	Eh
Dispersion correction	-0.017585861	Eh

Report data

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