Prothiofos_CONF130_gas

Title:	Prothiofos_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394453
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_CONF130_gas
Cl	-1.188432	2.997678	-1.082245
Cl	-5.306081	-0.143846	0.314799
S	2.013203	-1.691163	-1.051306
S	1.478977	-0.166699	1.972818
P	1.680780	0.014948	0.075622
O	0.401687	0.616363	-0.738071
O	2.825552	1.002527	-0.429017
C	3.200974	-2.580027	0.029016
C	2.536541	-3.603006	0.933334
C	1.855413	-4.733546	0.179659
C	-0.906803	0.393120	-0.444050
C	3.279609	2.114376	0.361050
C	-1.785469	1.461519	-0.594058
C	-1.401168	-0.840603	-0.048200
C	2.274547	3.240073	0.419818
C	-3.141306	1.299039	-0.366123
C	-2.754134	-1.010025	0.190750
C	-3.616823	0.060690	0.029607
H	3.763248	-1.847237	0.607084
H	3.902607	-3.053932	-0.659359
H	3.313694	-4.013272	1.584912
H	1.828377	-3.092154	1.587858
H	1.053807	-4.363962	-0.461071
H	2.561251	-5.275587	-0.452058
H	1.415655	-5.451581	0.871214
H	3.530107	1.764790	1.365285
H	4.199441	2.434950	-0.126280
H	-0.732342	-1.683507	0.060758
H	1.380870	2.955309	0.973737
H	2.722063	4.092202	0.932274
H	1.975878	3.561105	-0.576691
H	-3.813182	2.135729	-0.492466
H	-3.130956	-1.974831	0.498186

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	1.718885
Cl2	C18	1.725330
S3	P5	2.071542
S3	C8	1.835204
S4	P5	1.916526
P5	O7	1.593887
P5	O6	1.630912
O6	C11	1.359570
O7	C12	1.437561
C8	H19	1.089631
C8	H20	1.091208
C8	C9	1.518469
C9	H21	1.094001
C9	H22	1.091269
C9	C10	1.519895
C10	H24	1.091367
C10	H23	1.090733
C10	H25	1.089592
C11	C13	1.391414
C11	C14	1.386783
C12	H26	1.092450
C12	C15	1.510231
C12	H27	1.089197
C13	C16	1.384431
C14	H28	1.081521
C14	C17	1.384311
C15	H30	1.090415
C15	H31	1.088712
C15	H29	1.089300
C16	C18	1.384278
C16	H32	1.080477
C17	C18	1.384424
C17	H33	1.080445

Total SCF energy

	Value	Units
Total Energy	-2636.99100481	Eh
Nuclear Repulsion	2121.47658245	Eh
Electronic Energy	-4758.46758726	Eh
One Electron Energy	-7854.48736912	Eh
Two Electron Energy	3096.01978186	Eh
Potential Energy	-5268.04796107	Eh
Kinetic Energy	2631.05695626	Eh
Virial Ratio	2.00225539
Dispersion correction	-0.017966545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.52745	-28.51082	1.01663
y	-16.83413	16.44169	-0.39244
z	6.27685	-6.26986	0.00699
μ [Debye]			2.76998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99100481	Eh
Final Single Point Energy	-2637.00897135
Nuclear Repulsion	2121.47658245	Eh
Dispersion correction	-0.017966545	Eh

Report data

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