Prothiofos_CONF4_water

Title:	Prothiofos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393854
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_CONF4_water
Cl	-1.125604	1.706150	-1.940581
Cl	-4.752390	-1.996444	-0.524236
S	1.580958	-0.402286	-0.974445
S	2.120784	0.105475	2.356457
P	1.446232	0.818702	0.704139
O	-0.108455	1.326304	0.759356
O	2.022994	2.227426	0.224668
C	1.961313	-2.048947	-0.272154
C	0.766085	-2.788731	0.294273
C	-0.312872	-3.092431	-0.729846
C	-1.173094	0.518569	0.472005
C	3.398281	2.609972	0.441726
C	-1.769539	0.611372	-0.781142
C	-1.693962	-0.346506	1.418874
C	4.346399	1.951146	-0.528618
C	-2.878047	-0.156093	-1.095194
C	-2.800097	-1.125026	1.118059
C	-3.377073	-1.024127	-0.137114
H	2.751860	-1.924668	0.466960
H	2.388302	-2.588900	-1.119876
H	1.149493	-3.723834	0.712102
H	0.350853	-2.230211	1.135164
H	0.082109	-3.693799	-1.550583
H	-1.133604	-3.649877	-0.278297
H	-0.732031	-2.181292	-1.158732
H	3.403703	3.691121	0.317053
H	3.675442	2.389951	1.474475
H	-1.240106	-0.406450	2.399361
H	4.413213	0.874374	-0.375056
H	4.058319	2.138604	-1.562725
H	5.342345	2.367976	-0.377086
H	-3.335842	-0.079505	-2.071884
H	-3.201444	-1.800655	1.860350

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	1.719735
Cl2	C18	1.728225
S3	C8	1.830130
S3	P5	2.080050
S4	P5	1.921944
P5	O7	1.595948
P5	O6	1.636386
O6	C11	1.366917
O7	C12	1.443908
C8	H19	1.089357
C8	H20	1.092017
C8	C9	1.515483
C9	H22	1.091540
C9	H21	1.093618
C9	C10	1.518289
C10	H24	1.090066
C10	H23	1.091450
C10	H25	1.090785
C11	C13	1.390948
C11	C14	1.384276
C12	H26	1.088327
C12	H27	1.091695
C12	C15	1.508160
C13	C16	1.384349
C14	H28	1.082097
C14	C17	1.385683
C15	H29	1.089717
C15	H31	1.090237
C15	H30	1.089728
C16	H32	1.081372
C16	C18	1.385795
C17	H33	1.080995
C17	C18	1.385114

Solvation input


CPCM Dielectric	-0.01742511Eh
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	-2636.99612894	Eh
Nuclear Repulsion	2197.10178751	Eh
Electronic Energy	-4834.09791645	Eh
One Electron Energy	-8006.33690354	Eh
Two Electron Energy	3172.23898709	Eh
Potential Energy	-5268.02089569	Eh
Kinetic Energy	2631.02476675	Eh
Virial Ratio	2.00226960
Dispersion correction	-0.020942766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.55020	-23.78514	0.76506
y	-10.20964	9.32156	-0.88808
z	2.63116	-3.00314	-0.37198
μ [Debye]			3.12586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99612894	Eh
Final Single Point Energy	-2637.01707171
CPCM Dielectric	-0.01742511	Eh
Nuclear Repulsion	2197.10178751	Eh
Dispersion correction	-0.020942766	Eh

Report data

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