Prothiofos_CONF632_gas

Title:	Prothiofos_CONF632_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394306
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_CONF632_gas
Cl	-0.798434	1.506748	-2.442650
Cl	-5.106682	2.119779	0.699599
S	2.457074	-1.291254	-1.423948
S	1.243981	-1.649197	1.740220
P	1.144170	-0.701424	0.071410
O	-0.252354	-0.808543	-0.753783
O	1.260266	0.891533	0.148618
C	3.396446	-2.633719	-0.619414
C	4.565444	-2.139456	0.212068
C	5.345599	-3.299646	0.814368
C	-1.363523	-0.113731	-0.368777
C	2.148275	1.539338	1.069320
C	-1.750101	0.998926	-1.107585
C	-2.130721	-0.525455	0.708343
C	1.390845	2.042099	2.275712
C	-2.906933	1.687210	-0.782596
C	-3.285428	0.160971	1.046025
C	-3.664339	1.262656	0.296718
H	3.738255	-3.252801	-1.451489
H	2.707072	-3.233353	-0.024820
H	5.219850	-1.522832	-0.407801
H	4.186705	-1.498902	1.010835
H	6.182137	-2.939365	1.412436
H	4.712603	-3.905003	1.464315
H	5.752139	-3.954537	0.041968
H	2.951168	0.861842	1.373867
H	2.602177	2.360126	0.514335
H	-1.824015	-1.393301	1.276222
H	2.065185	2.600547	2.925712
H	0.578599	2.706555	1.982102
H	0.975149	1.214897	2.849094
H	-3.207580	2.546363	-1.364741
H	-3.884864	-0.162702	1.884744

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	1.716378
Cl2	C18	1.725493
S3	C8	1.825351
S3	P5	2.075503
S4	P5	1.921760
P5	O7	1.599047
P5	O6	1.625637
O6	C11	1.365903
O7	C12	1.433842
C8	C9	1.517305
C8	H19	1.091991
C8	H20	1.090110
C9	H21	1.092113
C9	C10	1.522317
C9	H22	1.091687
C10	H23	1.089625
C10	H24	1.090675
C10	H25	1.091219
C11	C13	1.390426
C11	C14	1.385026
C12	H26	1.093795
C12	C15	1.510580
C12	H27	1.089829
C13	C16	1.384779
C14	C17	1.385120
C14	H28	1.081532
C15	H29	1.090458
C15	H30	1.089703
C15	H31	1.088960
C16	C18	1.385218
C16	H32	1.080475
C17	H33	1.080526
C17	C18	1.385187

Total SCF energy

	Value	Units
Total Energy	-2636.99171578	Eh
Nuclear Repulsion	2118.66180746	Eh
Electronic Energy	-4755.65352323	Eh
One Electron Energy	-7848.97980640	Eh
Two Electron Energy	3093.32628316	Eh
Potential Energy	-5268.04981712	Eh
Kinetic Energy	2631.05810134	Eh
Virial Ratio	2.00225522
Dispersion correction	-0.017524519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.09074	-36.14855	0.94218
y	-12.89238	12.97821	0.08583
z	15.00044	-14.66592	0.33452
μ [Debye]			2.55065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99171578	Eh
Final Single Point Energy	-2637.0092403
Nuclear Repulsion	2118.66180746	Eh
Dispersion correction	-0.017524519	Eh

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