Prothiofos_CONF270_water

Title:	Prothiofos_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393899
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_CONF270_water
Cl	-1.262549	0.054007	2.558662
Cl	-4.955552	-0.049606	-1.331941
S	1.583335	-1.410440	-1.243094
S	3.321056	0.357428	1.130714
P	1.958484	0.351738	-0.219540
O	0.549163	0.841991	0.460360
O	2.165308	1.303996	-1.484223
C	1.933250	-2.653425	0.051133
C	0.897723	-2.725776	1.155335
C	1.214566	-3.865845	2.111165
C	-0.711070	0.640628	-0.016475
C	2.810185	2.596077	-1.368282
C	-1.684261	0.255534	0.901613
C	-1.069447	0.831374	-1.342656
C	2.018754	3.588809	-0.554355
C	-2.994798	0.047678	0.506085
C	-2.375412	0.619740	-1.752927
C	-3.324931	0.223702	-0.826768
H	2.932680	-2.462342	0.442219
H	1.974569	-3.590067	-0.508079
H	0.878816	-1.786272	1.709905
H	-0.095112	-2.859490	0.721580
H	0.475367	-3.918592	2.910379
H	1.217858	-4.828249	1.597529
H	2.193166	-3.733325	2.575011
H	3.808204	2.452149	-0.951627
H	2.917696	2.934742	-2.396423
H	-0.342111	1.159915	-2.071359
H	1.002304	3.702589	-0.929250
H	1.978273	3.323109	0.501629
H	2.509824	4.559084	-0.625927
H	-3.739514	-0.250337	1.230758
H	-2.639389	0.769327	-2.790240

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	1.721704
Cl2	C18	1.728821
S3	P5	2.072117
S3	C8	1.828244
S4	P5	1.918286
P5	O7	1.596557
P5	O6	1.639755
O6	C11	1.362390
O7	C12	1.448717
C8	H19	1.090102
C8	H20	1.091661
C8	C9	1.515524
C9	H22	1.091670
C9	H21	1.091134
C9	C10	1.521104
C10	H24	1.090896
C10	H25	1.091042
C10	H23	1.089927
C11	C14	1.386930
C11	C13	1.392223
C12	H26	1.091036
C12	H27	1.087808
C12	C15	1.508097
C13	C16	1.384613
C14	C17	1.385156
C14	H28	1.080724
C15	H29	1.089341
C15	H31	1.089819
C15	H30	1.089650
C16	C18	1.384366
C16	H32	1.081002
C17	C18	1.384270
C17	H33	1.080777

Solvation input


CPCM Dielectric	-0.01794548Eh
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	-2636.99657095	Eh
Nuclear Repulsion	2154.57325668	Eh
Electronic Energy	-4791.56982763	Eh
One Electron Energy	-7921.00701334	Eh
Two Electron Energy	3129.43718571	Eh
Potential Energy	-5268.01459945	Eh
Kinetic Energy	2631.01802849	Eh
Virial Ratio	2.00227233
Dispersion correction	-0.019297635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.13157	-20.38292	-0.25135
y	-4.55909	4.67500	0.11590
z	-0.26977	-0.95022	-1.21999
μ [Debye]			3.17977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99657095	Eh
Final Single Point Energy	-2637.01586859
CPCM Dielectric	-0.01794548	Eh
Nuclear Repulsion	2154.57325668	Eh
Dispersion correction	-0.019297635	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License