Prothiofos_CONF136_water

Title:	Prothiofos_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393955
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_CONF136_water
Cl	-1.511104	1.887319	1.722866
Cl	-4.716911	-1.810103	-0.472520
S	1.891371	-0.975092	-1.106210
S	1.955303	0.932117	1.697742
P	1.621601	0.875139	-0.190869
O	0.156303	1.430999	-0.685018
O	2.441789	1.874326	-1.122730
C	1.747596	-2.144116	0.291047
C	0.334826	-2.382354	0.788278
C	0.334735	-3.411293	1.909664
C	-0.983218	0.675273	-0.631802
C	3.773323	2.321872	-0.795675
C	-1.847919	0.779066	0.452491
C	-1.306442	-0.161715	-1.688232
C	4.822910	1.276897	-1.084415
C	-3.003376	0.015526	0.504153
C	-2.459066	-0.926689	-1.652688
C	-3.286784	-0.843109	-0.544815
H	2.403801	-1.793535	1.088640
H	2.179584	-3.064679	-0.107188
H	-0.093190	-1.447030	1.153239
H	-0.296552	-2.721437	-0.035351
H	0.934781	-3.073226	2.756145
H	-0.676597	-3.592186	2.273437
H	0.741586	-4.366609	1.574438
H	3.923258	3.206165	-1.411388
H	3.804803	2.633052	0.250326
H	-0.655280	-0.208690	-2.549862
H	4.740081	0.417031	-0.419996
H	4.769378	0.927945	-2.115699
H	5.807153	1.719403	-0.930967
H	-3.669038	0.095004	1.352666
H	-2.698879	-1.579432	-2.480316

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	1.719163
Cl2	C18	1.727879
S3	C8	1.827461
S3	P5	2.081821
S4	P5	1.918712
P5	O7	1.593565
P5	O6	1.643247
O6	C11	1.368379
O7	C12	1.442306
C8	C9	1.516547
C8	H19	1.090718
C8	H20	1.092081
C9	H22	1.091778
C9	H21	1.091433
C9	C10	1.521914
C10	H24	1.089883
C10	H23	1.091272
C10	H25	1.091115
C11	C13	1.390745
C11	C14	1.386026
C12	H27	1.091761
C12	H26	1.087914
C12	C15	1.508965
C13	C16	1.385909
C14	H28	1.081030
C14	C17	1.383832
C15	H30	1.090037
C15	H31	1.089996
C15	H29	1.089809
C16	H32	1.081387
C16	C18	1.384886
C17	H33	1.080996
C17	C18	1.385455

Solvation input


CPCM Dielectric	-0.01729082Eh
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	-2636.99371480	Eh
Nuclear Repulsion	2173.26456554	Eh
Electronic Energy	-4810.25828035	Eh
One Electron Energy	-7958.73190627	Eh
Two Electron Energy	3148.47362593	Eh
Potential Energy	-5268.01821663	Eh
Kinetic Energy	2631.02450183	Eh
Virial Ratio	2.00226878
Dispersion correction	-0.019601045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.94693	-26.08784	0.85909
y	-13.21484	12.05135	-1.16349
z	-1.16012	0.13702	-1.02310
μ [Debye]			4.50298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9937148	Eh
Final Single Point Energy	-2637.01331585
CPCM Dielectric	-0.01729082	Eh
Nuclear Repulsion	2173.26456554	Eh
Dispersion correction	-0.019601045	Eh

Report data

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