Prothiofos_CONF735_water

Title:	Prothiofos_CONF735_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393768
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_CONF735_water
Cl	-1.632107	-2.385157	-0.190637
Cl	-4.821315	1.783157	-1.311807
S	2.781806	-1.398345	1.254075
S	2.063501	1.667913	2.072926
P	1.568213	0.224457	0.901069
O	0.069873	-0.401677	1.074683
O	1.517957	0.560100	-0.659891
C	2.065076	-2.800859	0.311966
C	2.018198	-2.658981	-1.197707
C	3.354803	-2.330608	-1.837934
C	-1.048615	0.154465	0.512621
C	2.385673	1.546418	-1.266482
C	-1.952835	-0.695350	-0.114839
C	-1.326401	1.511484	0.579089
C	1.648760	2.845187	-1.466814
C	-3.120680	-0.201927	-0.673470
C	-2.483427	2.019711	0.013628
C	-3.371160	1.158132	-0.608577
H	1.084473	-3.021999	0.727870
H	2.726972	-3.622033	0.595623
H	1.656656	-3.619262	-1.575138
H	1.265532	-1.924735	-1.485302
H	3.713555	-1.341403	-1.550969
H	4.119798	-3.054890	-1.552596
H	3.273865	-2.346310	-2.924954
H	3.280002	1.688678	-0.657628
H	2.695726	1.114680	-2.216515
H	-0.647091	2.185236	1.084200
H	2.307029	3.552347	-1.972842
H	0.762381	2.710828	-2.086769
H	1.350143	3.288061	-0.517036
H	-3.815926	-0.874111	-1.157139
H	-2.684266	3.080250	0.069187

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	1.721644
Cl2	C18	1.728623
S3	C8	1.835297
S3	P5	2.056917
S4	P5	1.924091
P5	O7	1.597429
P5	O6	1.633159
O6	C11	1.369753
O7	C12	1.446965
C8	C9	1.517050
C8	H20	1.092197
C8	H19	1.087870
C9	C10	1.517970
C9	H21	1.093301
C9	H22	1.090107
C10	H23	1.090678
C10	H24	1.091430
C10	H25	1.090142
C11	C13	1.390505
C11	C14	1.386753
C12	H26	1.091222
C12	H27	1.088620
C12	C15	1.506643
C13	C16	1.385423
C14	C17	1.384467
C14	H28	1.081915
C15	H29	1.090623
C15	H30	1.089984
C15	H31	1.089673
C16	C18	1.384454
C16	H32	1.081265
C17	C18	1.384748
C17	H33	1.080817

Solvation input


CPCM Dielectric	-0.01762269Eh
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	-2636.99555683	Eh
Nuclear Repulsion	2158.39996126	Eh
Electronic Energy	-4795.39551809	Eh
One Electron Energy	-7928.28691551	Eh
Two Electron Energy	3132.89139742	Eh
Potential Energy	-5267.99344638	Eh
Kinetic Energy	2630.99788956	Eh
Virial Ratio	2.00227962
Dispersion correction	-0.020145613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.93513	-26.68507	0.25007
y	-1.48285	0.93670	-0.54615
z	-13.26556	11.35948	-1.90608
μ [Debye]			5.07974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99555683	Eh
Final Single Point Energy	-2637.01570244
CPCM Dielectric	-0.01762269	Eh
Nuclear Repulsion	2158.39996126	Eh
Dispersion correction	-0.020145613	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License