Prothiofos_CONF371_water

Title:	Prothiofos_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393860
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_CONF371_water
Cl	-1.629677	-1.634742	-2.008850
Cl	-5.309116	1.417945	0.430531
S	3.055901	-0.830466	-0.670473
S	1.312258	-0.217618	2.214482
P	1.578083	0.192127	0.357315
O	0.279830	-0.009022	-0.607862
O	1.899799	1.712724	-0.019750
C	3.389744	-2.312879	0.352248
C	2.668893	-3.562873	-0.110240
C	1.157473	-3.496287	-0.003880
C	-0.997908	0.366224	-0.313186
C	2.959765	2.439398	0.640955
C	-2.019512	-0.347938	-0.932993
C	-1.324245	1.421279	0.526974
C	2.687854	3.912031	0.494795
C	-3.348829	-0.027138	-0.713963
C	-2.650466	1.746133	0.760367
C	-3.651798	1.017671	0.141870
H	3.157872	-2.064354	1.388522
H	4.470200	-2.440248	0.281895
H	2.963640	-3.797545	-1.135336
H	3.045951	-4.380909	0.510013
H	0.711044	-4.456465	-0.263404
H	0.835952	-3.242731	1.007228
H	0.737636	-2.754997	-0.683270
H	2.997286	2.155074	1.694869
H	3.909178	2.162763	0.179012
H	-0.559966	2.017782	1.003970
H	3.494791	4.468079	0.972234
H	2.648472	4.215163	-0.551136
H	1.753492	4.194910	0.979272
H	-4.130688	-0.590077	-1.204532
H	-2.885957	2.568759	1.420606

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	1.722006
Cl2	C18	1.729233
S3	C8	1.831654
S3	P5	2.070263
S4	P5	1.920319
P5	O7	1.599342
P5	O6	1.630180
O6	C11	1.363913
O7	C12	1.445031
C8	H19	1.090593
C8	H20	1.090210
C8	C9	1.515258
C9	H21	1.092139
C9	H22	1.093650
C9	C10	1.516620
C10	H25	1.089653
C10	H24	1.090874
C10	H23	1.090226
C11	C14	1.387626
C11	C13	1.392071
C12	H26	1.092237
C12	C15	1.504642
C12	H27	1.091468
C13	C16	1.384908
C14	C17	1.385231
C14	H28	1.080492
C15	H30	1.089684
C15	H31	1.089849
C15	H29	1.090085
C16	H32	1.081139
C16	C18	1.384148
C17	H33	1.080780
C17	C18	1.384146

Solvation input


CPCM Dielectric	-0.01635710Eh
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	-2636.99626747	Eh
Nuclear Repulsion	2118.84013440	Eh
Electronic Energy	-4755.83640187	Eh
One Electron Energy	-7849.97367822	Eh
Two Electron Energy	3094.13727635	Eh
Potential Energy	-5268.01729169	Eh
Kinetic Energy	2631.02102422	Eh
Virial Ratio	2.00227107
Dispersion correction	-0.017931224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.90376	-28.30910	1.59466
y	-1.76614	2.24224	0.47610
z	6.68544	-6.51045	0.17500
μ [Debye]			4.25341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99626747	Eh
Final Single Point Energy	-2637.01419869
CPCM Dielectric	-0.0163571	Eh
Nuclear Repulsion	2118.8401344	Eh
Dispersion correction	-0.017931224	Eh

Report data

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