Prothiofos_CONF313_water

Title:	Prothiofos_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393882
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_CONF313_water
Cl	-1.458958	1.340198	2.029786
Cl	-4.791111	-1.746798	-0.828521
S	1.810358	-1.174932	-0.734822
S	2.259967	1.149852	1.711071
P	1.676108	0.791635	-0.082067
O	0.172952	1.334986	-0.430516
O	2.398714	1.586842	-1.265020
C	1.841003	-2.128618	0.825578
C	0.490620	-2.296642	1.491609
C	-0.522489	-3.049540	0.648582
C	-0.964090	0.581166	-0.510995
C	3.840964	1.697419	-1.287759
C	-1.835582	0.512086	0.570128
C	-1.292585	-0.059083	-1.695199
C	4.272492	3.075096	-0.856644
C	-3.018791	-0.203935	0.478638
C	-2.471879	-0.775738	-1.802851
C	-3.320602	-0.846289	-0.710141
H	2.566756	-1.658140	1.487896
H	2.250672	-3.094255	0.522362
H	0.668855	-2.839788	2.423918
H	0.100367	-1.319058	1.782400
H	-0.741607	-2.528466	-0.283955
H	-0.156453	-4.045801	0.393466
H	-1.463056	-3.170969	1.185866
H	4.295653	0.931004	-0.656123
H	4.135843	1.492457	-2.315565
H	-0.626942	0.012223	-2.544882
H	5.356395	3.153438	-0.944286
H	3.829821	3.847420	-1.485527
H	4.003735	3.270863	0.180946
H	-3.688878	-0.254738	1.325615
H	-2.717973	-1.274029	-2.729857

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	1.719947
Cl2	C18	1.728389
S3	C8	1.829017
S3	P5	2.076415
S4	P5	1.919519
P5	O6	1.635887
P5	O7	1.598090
O6	C11	1.366596
O7	C12	1.446661
C8	H19	1.089372
C8	C9	1.515046
C8	H20	1.091890
C9	H21	1.093607
C9	C10	1.517873
C9	H22	1.092029
C10	H24	1.091605
C10	H25	1.089993
C10	H23	1.090484
C11	C14	1.385701
C11	C13	1.390359
C12	H27	1.088737
C12	C15	1.506675
C12	H26	1.092290
C13	C16	1.386016
C14	C17	1.384167
C14	H28	1.081724
C15	H29	1.090259
C15	H31	1.089563
C15	H30	1.089925
C16	H32	1.081188
C16	C18	1.384523
C17	H33	1.080831
C17	C18	1.385396

Solvation input


CPCM Dielectric	-0.01814983Eh
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	-2636.99412815	Eh
Nuclear Repulsion	2182.08505249	Eh
Electronic Energy	-4819.07918065	Eh
One Electron Energy	-7976.29576112	Eh
Two Electron Energy	3157.21658047	Eh
Potential Energy	-5268.01207343	Eh
Kinetic Energy	2631.01794527	Eh
Virial Ratio	2.00227143
Dispersion correction	-0.020660737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.00477	-23.27014	0.73463
y	-7.33151	5.97683	-1.35467
z	-3.40005	2.27935	-1.12070
μ [Debye]			4.84331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99412815	Eh
Final Single Point Energy	-2637.01478889
CPCM Dielectric	-0.01814983	Eh
Nuclear Repulsion	2182.08505249	Eh
Dispersion correction	-0.020660737	Eh

Report data

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