Prothiofos_CONF75_water

Title:	Prothiofos_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393766
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_CONF75_water
Cl	-1.653355	-0.000733	2.573169
Cl	-4.788766	-0.603583	-1.741206
S	1.837744	-1.172832	-0.844433
S	3.036379	0.742602	1.715559
P	1.843714	0.606280	0.219080
O	0.317476	0.925763	0.688536
O	1.995026	1.684012	-0.949026
C	2.126475	-2.396840	0.486944
C	0.957963	-2.595668	1.433536
C	-0.313597	-3.084752	0.762815
C	-0.842028	0.567481	0.064345
C	3.272998	2.013495	-1.537264
C	-1.883540	0.118259	0.871065
C	-1.037259	0.661959	-1.305225
C	3.256965	3.471200	-1.913815
C	-3.104545	-0.237440	0.324563
C	-2.249813	0.296939	-1.866297
C	-3.271991	-0.150595	-1.047340
H	3.031203	-2.101401	1.017919
H	2.350601	-3.316081	-0.057867
H	1.283467	-3.328209	2.176954
H	0.770927	-1.673835	1.987835
H	-1.115216	-3.201052	1.492142
H	-0.665953	-2.390821	-0.001493
H	-0.157311	-4.052612	0.283598
H	4.073493	1.805414	-0.824523
H	3.419370	1.376819	-2.410282
H	-0.255342	1.033523	-1.952401
H	2.459363	3.694943	-2.622323
H	3.135528	4.106587	-1.036745
H	4.204718	3.727963	-2.386579
H	-3.905631	-0.582579	0.963318
H	-2.387474	0.371533	-2.935715

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	1.721715
Cl2	C18	1.728368
S3	C8	1.831427
S3	P5	2.072760
S4	P5	1.918458
P5	O7	1.596519
P5	O6	1.628453
O6	C11	1.364709
O7	C12	1.444921
C8	H19	1.089840
C8	H20	1.091813
C8	C9	1.516901
C9	H22	1.091790
C9	H21	1.093270
C9	C10	1.518530
C10	H23	1.089971
C10	H24	1.090808
C10	H25	1.091250
C11	C14	1.386637
C11	C13	1.391885
C12	H27	1.090386
C12	H26	1.091829
C12	C15	1.505640
C13	C16	1.384211
C14	C17	1.385037
C14	H28	1.080875
C15	H31	1.089802
C15	H29	1.090052
C15	H30	1.089824
C16	H32	1.081142
C16	C18	1.384810
C17	H33	1.080819
C17	C18	1.384133

Solvation input


CPCM Dielectric	-0.01836488Eh
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	-2636.99783794	Eh
Nuclear Repulsion	2162.14095774	Eh
Electronic Energy	-4799.13879568	Eh
One Electron Energy	-7936.07753187	Eh
Two Electron Energy	3136.93873619	Eh
Potential Energy	-5268.00886895	Eh
Kinetic Energy	2631.01103101	Eh
Virial Ratio	2.00227548
Dispersion correction	-0.019975002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.09202	-21.65985	0.43217
y	-4.07186	3.38623	-0.68563
z	-7.52833	5.74211	-1.78623
μ [Debye]			4.98572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99783794	Eh
Final Single Point Energy	-2637.01781294
CPCM Dielectric	-0.01836488	Eh
Nuclear Repulsion	2162.14095774	Eh
Dispersion correction	-0.019975002	Eh

Report data

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