Profenofos_CONF893_gas

Title:	Profenofos_CONF893_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395554
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF893_gas
Br	4.748998	-0.568360	0.116022
Cl	0.249131	0.888939	2.929854
S	-2.010532	-1.274134	0.730792
P	-2.145402	0.531353	-0.275363
O	-0.915840	1.427837	0.320823
O	-3.361052	1.259914	0.437958
O	-2.157389	0.445265	-1.748672
C	-1.464862	-2.368865	-0.638533
C	-2.594536	-2.883912	-1.512042
C	-3.616784	-3.725042	-0.764793
C	0.360268	0.960226	0.242087
C	-4.243575	2.125764	-0.296561
C	1.040925	0.677094	1.422161
C	0.998378	0.776933	-0.975676
C	-3.602793	3.453409	-0.630832
C	2.350823	0.227396	1.388130
C	2.305196	0.319355	-1.021095
C	2.972933	0.047644	0.162784
H	-0.963604	-3.189800	-0.121630
H	-0.708833	-1.851226	-1.226129
H	-3.076216	-2.042261	-2.010218
H	-2.137045	-3.484196	-2.304426
H	-4.131330	-3.144337	0.000497
H	-4.371992	-4.113589	-1.447220
H	-3.147786	-4.579816	-0.274208
H	-4.586807	1.621219	-1.201829
H	-5.102901	2.262466	0.358098
H	0.469047	1.000249	-1.892267
H	-4.344753	4.107938	-1.089352
H	-3.223026	3.947864	0.262239
H	-2.783664	3.337615	-1.340058
H	2.866428	0.014539	2.313823
H	2.791805	0.181466	-1.976430

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880440
Cl2	C13	1.716087
S3	C8	1.836094
S3	P4	2.071309
P4	O6	1.586642
P4	O7	1.475871
P4	O5	1.634302
O5	C11	1.361364
O6	C12	1.438076
C8	H20	1.088485
C8	H19	1.091963
C8	C9	1.518043
C9	H22	1.094309
C9	C10	1.520155
C9	H21	1.090216
C10	H25	1.091454
C10	H23	1.089791
C10	H24	1.089502
C11	C13	1.391414
C11	C14	1.386985
C12	C15	1.511615
C12	H27	1.088902
C12	H26	1.091734
C13	C16	1.385359
C14	C17	1.385357
C14	H28	1.081758
C15	H30	1.089167
C15	H29	1.090483
C15	H31	1.089671
C16	H32	1.080770
C16	C18	1.385931
C17	H33	1.080956
C17	C18	1.386099

Total SCF energy

	Value	Units
Total Energy	-4428.04452991	Eh
Nuclear Repulsion	2255.39184123	Eh
Electronic Energy	-6683.43637114	Eh
One Electron Energy	-10622.63065772	Eh
Two Electron Energy	3939.19428657	Eh
Potential Energy	-8847.50913311	Eh
Kinetic Energy	4419.46460320	Eh
Virial Ratio	2.00194140
Dispersion correction	-0.017216496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.37630	72.85265	-0.52364
y	-1.88067	1.80610	-0.07457
z	-16.48152	16.12119	-0.36034
μ [Debye]			1.62676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04452991	Eh
Final Single Point Energy	-4428.0617464
Nuclear Repulsion	2255.39184123	Eh
Dispersion correction	-0.017216496	Eh

Report data

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