Prothiofos_CONF54_water

Title:	Prothiofos_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393813
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_CONF54_water
Cl	-0.889503	1.649888	-2.318840
Cl	-5.400257	1.029408	0.522024
S	2.982102	-0.736561	-0.853393
S	1.337216	-0.602018	2.132748
P	1.397557	-0.052855	0.289840
O	0.129859	-0.527302	-0.631002
O	1.379143	1.514725	-0.000469
C	3.320411	-2.351098	-0.063801
C	2.294236	-3.424589	-0.372825
C	2.668039	-4.737115	0.300312
C	-1.151543	-0.147202	-0.323874
C	1.914997	2.488770	0.921033
C	-1.756960	0.868410	-1.055582
C	-1.867778	-0.800580	0.665417
C	3.422369	2.540199	0.891848
C	-3.069300	1.233450	-0.802540
C	-3.178918	-0.443598	0.931966
C	-3.764240	0.575769	0.199095
H	3.426585	-2.184864	1.009289
H	4.303371	-2.627536	-0.450294
H	1.307118	-3.109129	-0.028341
H	2.223181	-3.561205	-1.453619
H	3.651479	-5.084897	-0.019765
H	2.689919	-4.632055	1.386280
H	1.946685	-5.517522	0.058502
H	1.484030	3.434980	0.599607
H	1.546922	2.275680	1.926516
H	-1.404499	-1.605636	1.218894
H	3.872568	1.622877	1.271827
H	3.799906	2.724047	-0.113974
H	3.755961	3.358792	1.529974
H	-3.534799	2.020140	-1.380204
H	-3.732668	-0.960181	1.703357

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	1.720177
Cl2	C18	1.728185
S3	C8	1.828835
S3	P5	2.070077
S4	P5	1.923936
P5	O7	1.594342
P5	O6	1.637104
O6	C11	1.371421
O7	C12	1.443977
C8	H19	1.091068
C8	H20	1.091790
C8	C9	1.516876
C9	H22	1.091709
C9	C10	1.521699
C9	H21	1.092056
C10	H23	1.091126
C10	H24	1.091257
C10	H25	1.089889
C11	C14	1.385133
C11	C13	1.390465
C12	H26	1.088283
C12	H27	1.091734
C12	C15	1.508531
C13	C16	1.385468
C14	C17	1.384764
C14	H28	1.081240
C15	H30	1.089960
C15	H31	1.090221
C15	H29	1.090203
C16	C18	1.385193
C16	H32	1.081326
C17	H33	1.080991
C17	C18	1.385211

Solvation input


CPCM Dielectric	-0.01577139Eh
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	-2636.99693462	Eh
Nuclear Repulsion	2124.56335217	Eh
Electronic Energy	-4761.56028679	Eh
One Electron Energy	-7861.51491945	Eh
Two Electron Energy	3099.95463266	Eh
Potential Energy	-5268.01552968	Eh
Kinetic Energy	2631.01859506	Eh
Virial Ratio	2.00227225
Dispersion correction	-0.017477325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.02936	-30.18482	0.84454
y	-16.54246	16.28943	-0.25303
z	8.94567	-8.69128	0.25439
μ [Debye]			2.33234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99693462	Eh
Final Single Point Energy	-2637.01441194
CPCM Dielectric	-0.01577139	Eh
Nuclear Repulsion	2124.56335217	Eh
Dispersion correction	-0.017477325	Eh

Report data

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