Prothiofos_CONF231_water

Title:	Prothiofos_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393905
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_CONF231_water
Cl	-1.090558	-1.571609	-1.945152
Cl	-5.305184	1.086384	0.051289
S	3.213584	-0.609700	0.020166
S	0.958865	-0.278346	2.585928
P	1.585600	0.339346	0.881293
O	0.475925	0.220221	-0.323685
O	1.994714	1.878334	0.911092
C	3.004793	-2.311452	0.670349
C	1.880523	-3.104007	0.033509
C	2.036175	-3.302162	-1.463047
C	-0.857161	0.458813	-0.186396
C	2.778543	2.581888	-0.082492
C	-1.726327	-0.338941	-0.925403
C	-1.378545	1.465927	0.613172
C	2.144791	2.632037	-1.450811
C	-3.096210	-0.146313	-0.865294
C	-2.747463	1.661113	0.691828
C	-3.594899	0.850875	-0.044419
H	2.893205	-2.241007	1.751747
H	3.972627	-2.774630	0.469228
H	1.869869	-4.076365	0.533614
H	0.918719	-2.639787	0.260785
H	1.234192	-3.926353	-1.856778
H	2.008687	-2.354175	-2.000924
H	2.982763	-3.792307	-1.697993
H	2.880195	3.584824	0.326420
H	3.777703	2.142851	-0.122285
H	-0.726988	2.121641	1.174283
H	2.731078	3.313907	-2.067345
H	2.138941	1.666253	-1.954768
H	1.125600	3.015957	-1.408978
H	-3.757999	-0.773094	-1.446759
H	-3.138461	2.446908	1.322631

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	1.721500
Cl2	C18	1.729075
S3	P5	2.071849
S3	C8	1.833655
S4	P5	1.918364
P5	O7	1.592717
P5	O6	1.642419
O6	C11	1.361210
O7	C12	1.447959
C8	H20	1.091644
C8	H19	1.089420
C8	C9	1.515814
C9	C10	1.517621
C9	H21	1.093480
C9	H22	1.091889
C10	H25	1.091545
C10	H24	1.090297
C10	H23	1.089869
C11	C14	1.387598
C11	C13	1.392118
C12	H27	1.092089
C12	H26	1.087852
C12	C15	1.508792
C13	C16	1.384665
C14	C17	1.384998
C14	H28	1.081357
C15	H29	1.090318
C15	H30	1.089379
C15	H31	1.089906
C16	H32	1.081166
C16	C18	1.384525
C17	H33	1.080863
C17	C18	1.384447

Solvation input


CPCM Dielectric	-0.01858645Eh
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	-2636.99465737	Eh
Nuclear Repulsion	2155.72312608	Eh
Electronic Energy	-4792.71778345	Eh
One Electron Energy	-7923.49293577	Eh
Two Electron Energy	3130.77515231	Eh
Potential Energy	-5268.00255595	Eh
Kinetic Energy	2631.00789857	Eh
Virial Ratio	2.00227546
Dispersion correction	-0.019406323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.75990	-25.48430	1.27560
y	-3.59959	4.11241	0.51282
z	-4.92304	3.75684	-1.16620
μ [Debye]			4.58241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99465737	Eh
Final Single Point Energy	-2637.0140637
CPCM Dielectric	-0.01858645	Eh
Nuclear Repulsion	2155.72312608	Eh
Dispersion correction	-0.019406323	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License