Prothiofos_CONF44_gas

Title:	Prothiofos_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394351
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_CONF44_gas
Cl	-0.560615	1.336347	-2.293320
Cl	-5.389456	-0.016248	-0.373576
S	1.235330	-1.311386	-0.681592
S	1.335937	-0.688535	2.671751
P	1.425157	0.033286	0.905424
O	0.284171	1.129589	0.481354
O	2.729676	0.911966	0.671639
C	1.892410	-2.833884	0.086318
C	3.396655	-2.846352	0.295139
C	4.204792	-2.689183	-0.981867
C	-1.029904	0.817219	0.307202
C	3.027908	1.597194	-0.554987
C	-1.571847	0.904184	-0.970392
C	-1.843396	0.466401	1.372758
C	2.734335	3.074747	-0.438121
C	-2.915777	0.652234	-1.186267
C	-3.187331	0.205348	1.167336
C	-3.714255	0.300254	-0.110591
H	1.586297	-3.620726	-0.606389
H	1.357762	-2.987956	1.023431
H	3.669454	-2.075827	1.019244
H	3.642634	-3.800417	0.770299
H	3.959358	-3.466363	-1.707600
H	4.020187	-1.725235	-1.456349
H	5.272372	-2.756535	-0.774972
H	4.089566	1.424786	-0.732999
H	2.481971	1.153533	-1.391531
H	-1.420299	0.403428	2.365812
H	1.669357	3.266247	-0.325016
H	3.259800	3.515291	0.408305
H	3.072061	3.581958	-1.342361
H	-3.328622	0.725765	-2.182054
H	-3.820117	-0.067775	1.999524

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	1.720318
Cl2	C18	1.725002
S3	P5	2.088731
S3	C8	1.827413
S4	P5	1.910209
P5	O6	1.638159
P5	O7	1.590127
O6	C11	1.361873
O7	C12	1.436346
C8	H19	1.092094
C8	C9	1.518721
C8	H20	1.089847
C9	H22	1.093857
C9	H21	1.091996
C9	C10	1.519385
C10	H25	1.089527
C10	H24	1.090141
C10	H23	1.091300
C11	C13	1.390508
C11	C14	1.385732
C12	C15	1.510962
C12	H27	1.093018
C12	H26	1.090197
C13	C16	1.384279
C14	H28	1.081264
C14	C17	1.384380
C15	H30	1.089325
C15	H29	1.087954
C15	H31	1.090400
C16	H32	1.080481
C16	C18	1.385112
C17	H33	1.080533
C17	C18	1.385552

Total SCF energy

	Value	Units
Total Energy	-2636.99253877	Eh
Nuclear Repulsion	2154.45650284	Eh
Electronic Energy	-4791.44904161	Eh
One Electron Energy	-7920.36559073	Eh
Two Electron Energy	3128.91654912	Eh
Potential Energy	-5268.04419153	Eh
Kinetic Energy	2631.05165276	Eh
Virial Ratio	2.00225799
Dispersion correction	-0.018593977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20260	-33.67677	0.52583
y	-7.91773	7.75951	-0.15822
z	-0.04009	-0.72841	-0.76850
μ [Debye]			2.40078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99253877	Eh
Final Single Point Energy	-2637.01113274
Nuclear Repulsion	2154.45650284	Eh
Dispersion correction	-0.018593977	Eh

Report data

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