Prothiofos_CONF418_water

Title:	Prothiofos_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393848
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_CONF418_water
Cl	-1.545833	-1.746752	1.379076
Cl	-4.963363	0.866757	-1.828709
S	1.408859	-0.922625	-0.961517
S	2.859615	0.231982	1.917042
P	1.554029	0.509315	0.540558
O	0.064997	0.681932	1.179189
O	1.639059	1.877867	-0.282856
C	2.435374	-2.290283	-0.311997
C	1.760029	-3.148312	0.738667
C	2.694836	-4.254570	1.205632
C	-1.082573	0.731114	0.426416
C	2.830284	2.233878	-1.017121
C	-1.947940	-0.357597	0.450270
C	-1.429147	1.864352	-0.292209
C	2.720186	3.681965	-1.413891
C	-3.147845	-0.323097	-0.241260
C	-2.623321	1.910831	-0.991450
C	-3.468558	0.814286	-0.963437
H	3.370360	-1.863790	0.051635
H	2.669110	-2.875521	-1.203719
H	1.471225	-2.529570	1.589482
H	0.842969	-3.575563	0.329613
H	3.000322	-4.897380	0.378313
H	3.598646	-3.844241	1.658691
H	2.208969	-4.884568	1.950880
H	3.707467	2.068008	-0.388057
H	2.912270	1.588335	-1.893633
H	-0.781121	2.728879	-0.291713
H	3.606205	3.961009	-1.983685
H	1.848190	3.860640	-2.043016
H	2.664051	4.332514	-0.541511
H	-3.816042	-1.172664	-0.214209
H	-2.886162	2.800592	-1.545895

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	1.718756
Cl2	C18	1.727973
S3	P5	2.080326
S3	C8	1.829234
S4	P5	1.917336
P5	O7	1.599430
P5	O6	1.629375
O6	C11	1.373318
O7	C12	1.443920
C8	C9	1.515322
C8	H20	1.091927
C8	H19	1.090102
C9	C10	1.521751
C9	H21	1.090933
C9	H22	1.091269
C10	H24	1.091103
C10	H25	1.090119
C10	H23	1.091322
C11	C14	1.385916
C11	C13	1.390942
C12	C15	1.505491
C12	H26	1.092101
C12	H27	1.091660
C13	C16	1.385343
C14	H28	1.080437
C14	C17	1.384612
C15	H31	1.089684
C15	H30	1.090000
C15	H29	1.089752
C16	H32	1.081195
C16	C18	1.384932
C17	C18	1.384782
C17	H33	1.080819

Solvation input


CPCM Dielectric	-0.01752223Eh
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	-2636.99772518	Eh
Nuclear Repulsion	2135.20728153	Eh
Electronic Energy	-4772.20500671	Eh
One Electron Energy	-7882.49569534	Eh
Two Electron Energy	3110.29068863	Eh
Potential Energy	-5268.00986892	Eh
Kinetic Energy	2631.01214374	Eh
Virial Ratio	2.00227501
Dispersion correction	-0.017954514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.43056	-29.91238	0.51818
y	-3.53869	3.73049	0.19181
z	-4.16772	2.36919	-1.79853
μ [Debye]			4.78237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99772518	Eh
Final Single Point Energy	-2637.01567969
CPCM Dielectric	-0.01752223	Eh
Nuclear Repulsion	2135.20728153	Eh
Dispersion correction	-0.017954514	Eh

Report data

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