Prothiofos_CONF344_water

Title:	Prothiofos_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393872
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_CONF344_water
Cl	-1.231149	-1.718121	-1.838641
Cl	-5.373197	1.058560	0.150378
S	3.147046	-0.622550	-0.083163
S	0.999608	-0.127443	2.535441
P	1.540161	0.373428	0.765996
O	0.392882	0.170075	-0.392556
O	1.939136	1.911243	0.655927
C	2.959670	-2.292811	0.647536
C	1.825142	-3.119537	0.076054
C	1.941895	-3.378691	-1.414730
C	-0.935932	0.417923	-0.220334
C	2.372052	2.543829	-0.577122
C	-1.830916	-0.424561	-0.873434
C	-1.428673	1.471516	0.535931
C	3.818972	2.949620	-0.466721
C	-3.198062	-0.229320	-0.771581
C	-2.793838	1.671900	0.654374
C	-3.667520	0.817324	0.003751
H	2.872759	-2.172171	1.726733
H	3.924697	-2.761868	0.446529
H	1.836958	-4.070239	0.616293
H	0.865630	-2.653561	0.309652
H	2.889993	-3.862821	-1.655789
H	1.140457	-4.032116	-1.758853
H	1.883112	-2.455159	-1.990981
H	2.210595	1.884343	-1.432310
H	1.727471	3.411353	-0.709112
H	-0.758266	2.160209	1.031377
H	4.479086	2.089016	-0.359654
H	4.107518	3.479468	-1.374600
H	3.981390	3.619673	0.377221
H	-3.880248	-0.890939	-1.287080
H	-3.161874	2.494965	1.250599

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	1.721814
Cl2	C18	1.728881
S3	C8	1.832704
S3	P5	2.072468
S4	P5	1.916769
P5	O6	1.643120
P5	O7	1.592536
O6	C11	1.362658
O7	C12	1.451892
C8	H20	1.091648
C8	H19	1.089391
C8	C9	1.515659
C9	C10	1.517639
C9	H21	1.093541
C9	H22	1.091955
C10	H23	1.091504
C10	H25	1.090152
C10	H24	1.089811
C11	C14	1.387368
C11	C13	1.391875
C12	H27	1.088808
C12	C15	1.506795
C12	H26	1.091942
C13	C16	1.384768
C14	C17	1.384867
C14	H28	1.081300
C15	H31	1.089765
C15	H29	1.089887
C15	H30	1.090065
C16	H32	1.081137
C16	C18	1.384556
C17	H33	1.080912
C17	C18	1.384533

Solvation input


CPCM Dielectric	-0.01897234Eh
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	-2636.99595752	Eh
Nuclear Repulsion	2139.25629688	Eh
Electronic Energy	-4776.25225441	Eh
One Electron Energy	-7890.44150184	Eh
Two Electron Energy	3114.18924743	Eh
Potential Energy	-5268.00329796	Eh
Kinetic Energy	2631.00734044	Eh
Virial Ratio	2.00227617
Dispersion correction	-0.018773176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.12581	-29.06578	1.06003
y	-2.88626	3.31412	0.42786
z	-3.39088	2.11521	-1.27567
μ [Debye]			4.35387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99595752	Eh
Final Single Point Energy	-2637.0147307
CPCM Dielectric	-0.01897234	Eh
Nuclear Repulsion	2139.25629688	Eh
Dispersion correction	-0.018773176	Eh

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