Prothiofos_CONF89_water

Title:	Prothiofos_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393759
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_CONF89_water
Cl	-0.812680	0.498071	-2.623161
Cl	-4.829903	-1.495503	0.328512
S	2.053616	-0.707838	-0.829028
S	1.723665	0.488671	2.334252
P	1.610209	0.865407	0.453031
O	0.188598	1.499556	-0.053786
O	2.469659	2.069244	-0.139745
C	1.878583	-2.181865	0.240449
C	0.451475	-2.671177	0.395782
C	-0.176653	-3.147070	-0.902479
C	-0.979819	0.795180	0.053403
C	3.900719	2.131714	0.065766
C	-1.556470	0.255057	-1.091083
C	-1.618417	0.654726	1.275242
C	4.251023	3.000339	1.246325
C	-2.745166	-0.452966	-1.014026
C	-2.806695	-0.048891	1.366653
C	-3.351105	-0.607211	0.221723
H	2.340798	-1.957280	1.200473
H	2.498102	-2.933006	-0.253406
H	0.478242	-3.497278	1.112521
H	-0.161118	-1.891207	0.855328
H	0.380629	-3.985628	-1.323485
H	-1.202281	-3.478509	-0.740224
H	-0.202544	-2.357535	-1.654754
H	4.312138	1.126237	0.180614
H	4.301002	2.544802	-0.857974
H	-1.189832	1.104688	2.159575
H	5.335599	3.101416	1.297512
H	3.827533	3.999449	1.147137
H	3.910300	2.566028	2.184916
H	-3.186230	-0.872431	-1.907365
H	-3.296893	-0.155780	2.323943

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	1.720332
Cl2	C18	1.728384
S3	P5	2.077350
S3	C8	1.829528
S4	P5	1.921925
P5	O7	1.593506
P5	O6	1.637066
O6	C11	1.368515
O7	C12	1.447090
C8	C9	1.516638
C8	H20	1.091746
C8	H19	1.088911
C9	H21	1.094017
C9	H22	1.093072
C9	C10	1.518717
C10	H23	1.091324
C10	H24	1.089996
C10	H25	1.090850
C11	C14	1.385794
C11	C13	1.390722
C12	H26	1.092447
C12	H27	1.088193
C12	C15	1.506964
C13	C16	1.385725
C14	H28	1.080831
C14	C17	1.383993
C15	H30	1.089680
C15	H29	1.090478
C15	H31	1.088885
C16	H32	1.080992
C16	C18	1.384929
C17	H33	1.080798
C17	C18	1.385268

Solvation input


CPCM Dielectric	-0.01616449Eh
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	-2636.99622440	Eh
Nuclear Repulsion	2186.73604919	Eh
Electronic Energy	-4823.73227360	Eh
One Electron Energy	-7985.60760003	Eh
Two Electron Energy	3161.87532644	Eh
Potential Energy	-5268.02607423	Eh
Kinetic Energy	2631.02984983	Eh
Virial Ratio	2.00226770
Dispersion correction	-0.020411865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12819	-22.27128	0.85691
y	-5.87490	5.08770	-0.78720
z	7.81993	-7.77000	0.04992
μ [Debye]			2.96038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9962244	Eh
Final Single Point Energy	-2637.01663627
CPCM Dielectric	-0.01616449	Eh
Nuclear Repulsion	2186.73604919	Eh
Dispersion correction	-0.020411865	Eh

Report data

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