Prothiofos_CONF312_water

Title:	Prothiofos_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393883
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_CONF312_water
Cl	-1.488164	1.239741	2.083668
Cl	-4.765862	-1.758406	-0.933909
S	1.791878	-1.161000	-0.701970
S	2.298455	1.170559	1.726993
P	1.671938	0.806472	-0.050540
O	0.160214	1.351800	-0.350627
O	2.366558	1.594289	-1.255588
C	1.843485	-2.117091	0.856069
C	0.501874	-2.297357	1.536240
C	-0.528998	-3.020475	0.688175
C	-0.967479	0.592350	-0.480939
C	3.807990	1.687030	-1.327147
C	-1.848359	0.470104	0.587435
C	-1.275699	-0.002461	-1.693855
C	4.274313	3.051433	-0.889380
C	-3.023705	-0.252266	0.454275
C	-2.445847	-0.726862	-1.842664
C	-3.306104	-0.848808	-0.763003
H	2.572275	-1.643166	1.512806
H	2.257154	-3.078842	0.546309
H	0.692696	-2.869965	2.448391
H	0.121315	-1.327272	1.863111
H	-0.776906	-2.461753	-0.215054
H	-0.165022	-4.002753	0.380728
H	-1.453606	-3.170590	1.245722
H	4.274256	0.903230	-0.725836
H	4.063084	1.496115	-2.368371
H	-0.601007	0.110113	-2.532080
H	4.042923	3.234912	0.159416
H	5.355812	3.115059	-1.011971
H	3.822869	3.839609	-1.491804
H	-3.701807	-0.344552	1.291348
H	-2.676502	-1.190514	-2.791516

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	1.720696
Cl2	C18	1.728430
S3	C8	1.828731
S3	P5	2.075980
S4	P5	1.919559
P5	O6	1.634853
P5	O7	1.598528
O6	C11	1.365810
O7	C12	1.446184
C8	H19	1.089515
C8	C9	1.514942
C8	H20	1.091805
C9	H21	1.093761
C9	C10	1.518160
C9	H22	1.092124
C10	H24	1.091729
C10	H25	1.090089
C10	H23	1.090620
C11	C14	1.385628
C11	C13	1.390078
C12	H27	1.088884
C12	C15	1.506882
C12	H26	1.092392
C13	C16	1.385997
C14	C17	1.384250
C14	H28	1.081898
C15	H30	1.090283
C15	H29	1.089577
C15	H31	1.089926
C16	H32	1.081217
C16	C18	1.384694
C17	H33	1.080969
C17	C18	1.385850

Solvation input


CPCM Dielectric	-0.01827645Eh
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	-2636.99427488	Eh
Nuclear Repulsion	2182.20202228	Eh
Electronic Energy	-4819.19629716	Eh
One Electron Energy	-7976.50172265	Eh
Two Electron Energy	3157.30542549	Eh
Potential Energy	-5268.00883202	Eh
Kinetic Energy	2631.01455714	Eh
Virial Ratio	2.00227278
Dispersion correction	-0.020710606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03156	-23.30997	0.72159
y	-7.06533	5.71176	-1.35357
z	-3.44298	2.26315	-1.17983
μ [Debye]			4.91878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99427488	Eh
Final Single Point Energy	-2637.01498548
CPCM Dielectric	-0.01827645	Eh
Nuclear Repulsion	2182.20202228	Eh
Dispersion correction	-0.020710606	Eh

Report data

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