Prothiofos_CONF485_water

Title:	Prothiofos_CONF485_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393825
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_CONF485_water
Cl	-0.811047	0.804281	-2.645747
Cl	-4.929147	-1.202716	0.157687
S	1.877550	-0.854057	-1.032743
S	1.824586	0.157483	2.251712
P	1.701452	0.638881	0.392021
O	0.308668	1.407505	-0.021696
O	2.727426	1.729321	-0.149527
C	2.250019	-2.367317	-0.066266
C	1.107198	-3.366427	-0.083572
C	-0.171520	-2.876928	0.573781
C	-0.909405	0.790713	0.047829
C	2.920942	2.979154	0.564240
C	-1.553586	0.445061	-1.135543
C	-1.525588	0.539891	1.262986
C	4.226278	2.958934	1.316533
C	-2.796910	-0.164775	-1.110070
C	-2.765283	-0.075206	1.304132
C	-3.383812	-0.429393	0.116482
H	2.508925	-2.070783	0.950240
H	3.143585	-2.787332	-0.526339
H	0.905220	-3.678491	-1.110574
H	1.473314	-4.255741	0.436951
H	0.008353	-2.531085	1.592437
H	-0.620397	-2.055575	0.015178
H	-0.909338	-3.678202	0.618338
H	2.913732	3.755286	-0.199381
H	2.085090	3.172777	1.239049
H	-1.037752	0.831649	2.182323
H	4.227196	2.194233	2.092317
H	5.070548	2.785044	0.649880
H	4.373023	3.926586	1.796773
H	-3.292802	-0.429905	-2.033473
H	-3.238467	-0.270927	2.256023

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	1.720790
Cl2	C18	1.728522
S3	P5	2.071190
S3	C8	1.833785
S4	P5	1.924930
P5	O7	1.592155
P5	O6	1.643713
O6	C11	1.367102
O7	C12	1.452238
C8	H20	1.089284
C8	C9	1.518078
C8	H19	1.090068
C9	H21	1.092205
C9	H22	1.093556
C9	C10	1.518829
C10	H25	1.090138
C10	H23	1.090698
C10	H24	1.090022
C11	C14	1.385352
C11	C13	1.390976
C12	H27	1.091561
C12	H26	1.088830
C12	C15	1.506737
C13	C16	1.385064
C14	H28	1.080873
C14	C17	1.384515
C15	H29	1.089316
C15	H31	1.090190
C15	H30	1.089704
C16	H32	1.081146
C16	C18	1.385246
C17	H33	1.080882
C17	C18	1.385113

Solvation input


CPCM Dielectric	-0.01559448Eh
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	-2636.99410267	Eh
Nuclear Repulsion	2174.45752432	Eh
Electronic Energy	-4811.45162700	Eh
One Electron Energy	-7961.25272192	Eh
Two Electron Energy	3149.80109493	Eh
Potential Energy	-5268.02059558	Eh
Kinetic Energy	2631.02649291	Eh
Virial Ratio	2.00226817
Dispersion correction	-0.019670920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.55375	-22.18838	0.36538
y	-5.03729	4.95201	-0.08527
z	12.17927	-11.88554	0.29373
μ [Debye]			1.21116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99410267	Eh
Final Single Point Energy	-2637.01377359
CPCM Dielectric	-0.01559448	Eh
Nuclear Repulsion	2174.45752432	Eh
Dispersion correction	-0.019670920	Eh

Report data

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