Prothiofos_CONF252_gas

Title:	Prothiofos_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394406
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_CONF252_gas
Cl	-0.934789	2.880641	0.451267
Cl	-5.488591	0.041094	0.358562
S	1.708672	-1.891780	-1.107986
S	1.052028	-0.376967	1.881661
P	1.400491	-0.170919	0.011798
O	0.212535	0.540329	-0.862182
O	2.633138	0.745823	-0.416450
C	2.419233	-3.008275	0.147148
C	3.861854	-2.696918	0.501456
C	4.429895	-3.734488	1.460098
C	-1.105247	0.388705	-0.552496
C	2.825118	2.048813	0.161956
C	-1.780934	1.438448	0.057473
C	-1.791182	-0.772218	-0.869121
C	4.259075	2.457147	-0.067655
C	-3.133880	1.337939	0.335604
C	-3.141911	-0.887072	-0.590588
C	-3.803635	0.170415	0.011456
H	2.331021	-3.998974	-0.304020
H	1.774111	-2.986189	1.026672
H	4.460303	-2.654765	-0.410615
H	3.914900	-1.706155	0.957258
H	5.463251	-3.503693	1.717066
H	3.860187	-3.770881	2.389376
H	4.416185	-4.733977	1.022490
H	2.133860	2.748640	-0.311303
H	2.593856	2.014935	1.229469
H	-1.261783	-1.588005	-1.342784
H	4.425205	3.449776	0.350949
H	4.949543	1.767898	0.417250
H	4.498651	2.496121	-1.129623
H	-3.652877	2.160487	0.805929
H	-3.673846	-1.793778	-0.840178

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	1.717835
Cl2	C18	1.725191
S3	P5	2.076115
S3	C8	1.823957
S4	P5	1.913183
P5	O6	1.637362
P5	O7	1.594751
O6	C11	1.362147
O7	C12	1.438469
C8	C9	1.517772
C8	H19	1.092162
C8	H20	1.090978
C9	H22	1.091870
C9	H21	1.091692
C9	C10	1.522569
C10	H25	1.091177
C10	H23	1.089552
C10	H24	1.090619
C11	C13	1.389451
C11	C14	1.385099
C12	H26	1.091590
C12	H27	1.092801
C12	C15	1.508539
C13	C16	1.384891
C14	C17	1.383922
C14	H28	1.081725
C15	H31	1.089354
C15	H29	1.090019
C15	H30	1.089469
C16	H32	1.080347
C16	C18	1.384470
C17	H33	1.080447
C17	C18	1.385141

Total SCF energy

	Value	Units
Total Energy	-2636.99471093	Eh
Nuclear Repulsion	2111.14398319	Eh
Electronic Energy	-4748.13869413	Eh
One Electron Energy	-7833.97336382	Eh
Two Electron Energy	3085.83466969	Eh
Potential Energy	-5268.05742842	Eh
Kinetic Energy	2631.06271749	Eh
Virial Ratio	2.00225460
Dispersion correction	-0.017289133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.63660	-39.76572	0.87088
y	-14.87741	14.53984	-0.33757
z	2.69377	-2.99547	-0.30170
μ [Debye]			2.49487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99471093	Eh
Final Single Point Energy	-2637.01200007
Nuclear Repulsion	2111.14398319	Eh
Dispersion correction	-0.017289133	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License