Prothiofos_CONF163_water

Title:	Prothiofos_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393941
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_CONF163_water
Cl	-0.747344	0.668572	-2.551327
Cl	-4.855094	-1.498612	0.140069
S	2.054822	-0.758986	-0.750300
S	1.732715	0.319056	2.452669
P	1.620643	0.768053	0.587383
O	0.209104	1.439226	0.106607
O	2.495112	1.987813	0.054123
C	1.825828	-2.276949	0.244346
C	0.382169	-2.716034	0.396852
C	-0.292733	-3.082604	-0.913650
C	-0.967711	0.742972	0.136014
C	3.903909	2.098731	0.355655
C	-1.531985	0.317309	-1.061610
C	-1.628125	0.503411	1.330458
C	4.236471	3.555808	0.540578
C	-2.735382	-0.369022	-1.068235
C	-2.828915	-0.185318	1.338836
C	-3.363721	-0.624906	0.138847
H	2.308826	-2.118664	1.208349
H	2.407651	-3.027026	-0.295183
H	0.389068	-3.585925	1.058516
H	-0.187637	-1.945299	0.919825
H	-0.298869	-2.247854	-1.615614
H	0.218450	-3.916307	-1.398498
H	-1.328730	-3.379125	-0.748133
H	4.141182	1.531903	1.258171
H	4.461690	1.664273	-0.474529
H	-1.205758	0.861999	2.258799
H	5.303524	3.654197	0.741806
H	4.010963	4.136913	-0.353835
H	3.693937	3.983067	1.384215
H	-3.166155	-0.701628	-2.002336
H	-3.336361	-0.372125	2.274725

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	1.719972
Cl2	C18	1.728455
S3	P5	2.075995
S3	C8	1.829199
S4	P5	1.921835
P5	O7	1.592758
P5	O6	1.635256
O6	C11	1.367672
O7	C12	1.444968
C8	C9	1.516643
C8	H20	1.091891
C8	H19	1.089790
C9	H21	1.092958
C9	H22	1.091885
C9	C10	1.518974
C10	H24	1.091534
C10	H23	1.090687
C10	H25	1.090234
C11	C14	1.385725
C11	C13	1.390646
C12	H26	1.091846
C12	C15	1.505944
C12	H27	1.090449
C13	C16	1.385373
C14	H28	1.081109
C14	C17	1.384310
C15	H29	1.090310
C15	H31	1.090237
C15	H30	1.090189
C16	C18	1.384678
C16	H32	1.081081
C17	C18	1.385362
C17	H33	1.080873

Solvation input


CPCM Dielectric	-0.01631074Eh
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	-2636.99739798	Eh
Nuclear Repulsion	2180.57553163	Eh
Electronic Energy	-4817.57292960	Eh
One Electron Energy	-7973.25918679	Eh
Two Electron Energy	3155.68625718	Eh
Potential Energy	-5268.02499812	Eh
Kinetic Energy	2631.02760015	Eh
Virial Ratio	2.00226900
Dispersion correction	-0.020292355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.40447	-21.63062	0.77385
y	-4.78792	4.01659	-0.77133
z	6.27530	-6.25514	0.02017
μ [Debye]			2.77766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99739798	Eh
Final Single Point Energy	-2637.01769033
CPCM Dielectric	-0.01631074	Eh
Nuclear Repulsion	2180.57553163	Eh
Dispersion correction	-0.020292355	Eh

Report data

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