Prothiofos_CONF95_gas

Title:	Prothiofos_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394284
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_CONF95_gas
Cl	-0.811686	0.609619	-2.626054
Cl	-4.833940	-1.565007	0.178667
S	2.049105	-0.565659	-0.823191
S	1.604187	0.481954	2.373088
P	1.544273	0.953115	0.513346
O	0.117657	1.552712	-0.008452
O	2.383684	2.204694	-0.000914
C	1.983154	-2.063428	0.221665
C	0.585611	-2.633703	0.388643
C	-0.050652	-3.097846	-0.911580
C	-1.025766	0.816344	0.056396
C	3.805216	2.212826	-0.170947
C	-1.575456	0.309105	-1.117518
C	-1.678339	0.604725	1.261975
C	4.577605	2.135277	1.126494
C	-2.752267	-0.422049	-1.083426
C	-2.852098	-0.126996	1.306259
C	-3.375875	-0.643650	0.132513
H	2.438887	-1.825413	1.182199
H	2.636826	-2.769671	-0.294703
H	0.663472	-3.476573	1.081533
H	-0.048946	-1.896866	0.885482
H	-0.137662	-2.281701	-1.629377
H	0.535411	-3.890972	-1.379242
H	-1.052864	-3.487230	-0.735095
H	4.095756	1.401772	-0.843250
H	4.008284	3.153268	-0.681365
H	-1.260421	1.018403	2.168695
H	4.478896	1.163955	1.607394
H	5.634789	2.300865	0.916215
H	4.249034	2.896767	1.832187
H	-3.171496	-0.812751	-1.999489
H	-3.354716	-0.290856	2.248660

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	1.717363
Cl2	C18	1.725393
S3	P5	2.085153
S3	C8	1.827399
S4	P5	1.919433
P5	O7	1.592333
P5	O6	1.633102
O6	C11	1.361565
O7	C12	1.431688
C8	C9	1.518625
C8	H20	1.092109
C8	H19	1.089481
C9	H21	1.093887
C9	H22	1.091989
C9	C10	1.520144
C10	H24	1.091433
C10	H25	1.089585
C10	H23	1.090365
C11	C14	1.387103
C11	C13	1.391950
C12	H27	1.089125
C12	H26	1.092801
C12	C15	1.511936
C13	C16	1.385869
C14	H28	1.080706
C14	C17	1.383867
C15	H29	1.088336
C15	H30	1.090539
C15	H31	1.088958
C16	H32	1.080543
C16	C18	1.384378
C17	H33	1.080553
C17	C18	1.385263

Total SCF energy

	Value	Units
Total Energy	-2636.98974410	Eh
Nuclear Repulsion	2191.99622685	Eh
Electronic Energy	-4828.98597095	Eh
One Electron Energy	-7995.60384999	Eh
Two Electron Energy	3166.61787903	Eh
Potential Energy	-5268.04858682	Eh
Kinetic Energy	2631.05884271	Eh
Virial Ratio	2.00225419
Dispersion correction	-0.020388051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.73571	-23.93950	0.79620
y	-8.04544	7.61455	-0.43088
z	6.94408	-7.08975	-0.14567
μ [Debye]			2.33073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9897441	Eh
Final Single Point Energy	-2637.01013215
Nuclear Repulsion	2191.99622685	Eh
Dispersion correction	-0.020388051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License