Prothiofos_CONF62_water

Title:	Prothiofos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393791
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_CONF62_water
Cl	-1.594636	2.019238	1.526498
Cl	-4.656725	-1.952887	-0.369846
S	1.988716	-1.072424	-0.713709
S	1.916035	1.274764	1.736891
P	1.641255	0.894740	-0.123612
O	0.183561	1.323589	-0.741172
O	2.467887	1.757188	-1.179880
C	1.867009	-1.993177	0.863503
C	0.451157	-2.322192	1.295919
C	-0.242257	-3.325549	0.390744
C	-0.944175	0.555352	-0.648208
C	3.807816	2.224457	-0.919736
C	-1.858730	0.767308	0.378020
C	-1.212403	-0.398250	-1.617623
C	4.840994	1.128765	-0.998930
C	-3.008067	-0.001735	0.464946
C	-2.361393	-1.167396	-1.548822
C	-3.237212	-0.974833	-0.493381
H	2.403681	-1.420105	1.618587
H	2.441095	-2.903022	0.675792
H	0.516155	-2.729322	2.308588
H	-0.136044	-1.404998	1.378778
H	-0.269086	-2.985919	-0.645133
H	0.271002	-4.288329	0.410810
H	-1.272329	-3.492331	0.706808
H	3.984567	2.977727	-1.684816
H	3.833432	2.720434	0.052000
H	-0.521048	-0.537571	-2.437148
H	5.830020	1.580034	-0.916946
H	4.740637	0.405609	-0.190144
H	4.793653	0.597413	-1.949145
H	-3.710952	0.163430	1.269676
H	-2.556880	-1.914154	-2.305471

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	1.719324
Cl2	C18	1.728256
S3	P5	2.082949
S3	C8	1.830354
S4	P5	1.918696
P5	O7	1.594628
P5	O6	1.640172
O6	C11	1.367706
O7	C12	1.442714
C8	H19	1.089303
C8	C9	1.516533
C8	H20	1.092075
C9	H21	1.093379
C9	C10	1.518845
C9	H22	1.092207
C10	H24	1.091230
C10	H25	1.090303
C10	H23	1.090463
C11	C13	1.390856
C11	C14	1.386026
C12	H27	1.091293
C12	H26	1.088119
C12	C15	1.508068
C13	C16	1.385626
C14	H28	1.081205
C14	C17	1.384376
C15	H29	1.090201
C15	H30	1.089569
C15	H31	1.089718
C16	H32	1.081165
C16	C18	1.384853
C17	C18	1.384953
C17	H33	1.080916

Solvation input


CPCM Dielectric	-0.01747462Eh
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	-2636.99302630	Eh
Nuclear Repulsion	2185.76257178	Eh
Electronic Energy	-4822.75559808	Eh
One Electron Energy	-7983.68953839	Eh
Two Electron Energy	3160.93394031	Eh
Potential Energy	-5268.02217063	Eh
Kinetic Energy	2631.02914432	Eh
Virial Ratio	2.00226675
Dispersion correction	-0.020603613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.10591	-25.14186	0.96405
y	-13.45465	12.12338	-1.33127
z	-3.20807	2.37702	-0.83105
μ [Debye]			4.68155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9930263	Eh
Final Single Point Energy	-2637.01362992
CPCM Dielectric	-0.01747462	Eh
Nuclear Repulsion	2185.76257178	Eh
Dispersion correction	-0.020603613	Eh

Report data

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