Prothiofos_CONF67_water

Title:	Prothiofos_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393782
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_CONF67_water
Cl	-1.467048	-1.984723	0.892894
Cl	-5.293757	1.635593	-0.103199
S	3.012219	-0.796460	-0.913281
S	1.265038	0.487585	1.751418
P	1.452120	0.332527	-0.153860
O	0.169875	-0.332534	-0.925257
O	1.596340	1.694823	-0.978823
C	3.258339	-2.042371	0.399994
C	2.263215	-3.183905	0.364810
C	2.548953	-4.185050	1.472948
C	-1.095475	0.158865	-0.709771
C	2.216172	2.876323	-0.422127
C	-1.971004	-0.533190	0.119465
C	-1.528456	1.308096	-1.352552
C	3.716338	2.760665	-0.333460
C	-3.268742	-0.084510	0.308119
C	-2.820838	1.770578	-1.170372
C	-3.676928	1.070876	-0.336461
H	3.255650	-1.526918	1.361104
H	4.274113	-2.402786	0.226759
H	1.250365	-2.793931	0.474959
H	2.306921	-3.676459	-0.608130
H	2.467342	-3.719858	2.456107
H	1.841705	-5.013884	1.439491
H	3.552698	-4.602910	1.385204
H	1.925377	3.679332	-1.096680
H	1.777992	3.081485	0.555348
H	-0.862658	1.839090	-2.018097
H	4.160721	2.524151	-1.299643
H	4.119722	3.719506	-0.006017
H	4.030436	2.007490	0.389054
H	-3.944236	-0.630241	0.952163
H	-3.148726	2.666041	-1.678987

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	1.720207
Cl2	C18	1.728425
S3	C8	1.826899
S3	P5	2.070082
S4	P5	1.920710
P5	O6	1.637532
P5	O7	1.599129
O6	C11	1.374415
O7	C12	1.445699
C8	H19	1.090611
C8	H20	1.091653
C8	C9	1.514797
C9	H22	1.091390
C9	C10	1.520496
C9	H21	1.090907
C10	H25	1.090784
C10	H23	1.090718
C10	H24	1.090085
C11	C13	1.390368
C11	C14	1.386136
C12	H27	1.090665
C12	C15	1.507228
C12	H26	1.088305
C13	C16	1.386012
C14	C17	1.384677
C14	H28	1.080829
C15	H31	1.089934
C15	H30	1.090557
C15	H29	1.089461
C16	H32	1.081160
C16	C18	1.384563
C17	C18	1.384876
C17	H33	1.080765

Solvation input


CPCM Dielectric	-0.01667174Eh
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	-2636.99746406	Eh
Nuclear Repulsion	2134.40820002	Eh
Electronic Energy	-4771.40566408	Eh
One Electron Energy	-7881.32611595	Eh
Two Electron Energy	3109.92045187	Eh
Potential Energy	-5268.01909735	Eh
Kinetic Energy	2631.02163329	Eh
Virial Ratio	2.00227130
Dispersion correction	-0.018049904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.21123	-32.13228	1.07895
y	-4.46836	5.06831	0.59995
z	1.33264	-2.01294	-0.68030
μ [Debye]			3.58283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99746406	Eh
Final Single Point Energy	-2637.01551396
CPCM Dielectric	-0.01667174	Eh
Nuclear Repulsion	2134.40820002	Eh
Dispersion correction	-0.018049904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License