Profenofos_CONF662_gas

Title:	Profenofos_CONF662_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395627
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_CONF662_gas
Br	4.230148	-1.057223	-0.523495
Cl	0.021432	0.316175	2.740168
S	-2.793433	-0.962985	0.672709
P	-2.471594	0.807148	-0.339050
O	-1.144437	1.494728	0.336927
O	-3.585236	1.740849	0.295040
O	-2.375282	0.696114	-1.806548
C	-2.451210	-2.172815	-0.662805
C	-0.978749	-2.487111	-0.859986
C	-0.304228	-3.093425	0.359711
C	0.080340	0.940719	0.120080
C	-3.715876	3.117380	-0.109030
C	0.745694	0.339584	1.183853
C	0.681215	0.968342	-1.130245
C	-4.580769	3.256868	-1.340458
C	1.989698	-0.243715	0.999689
C	1.921608	0.385236	-1.326603
C	2.563088	-0.227236	-0.260835
H	-2.911260	-1.810271	-1.579735
H	-2.999168	-3.062252	-0.345527
H	-0.910875	-3.184030	-1.700812
H	-0.451438	-1.586583	-1.178584
H	-0.352178	-2.425055	1.219453
H	-0.774092	-4.036340	0.645416
H	0.747669	-3.295095	0.158940
H	-4.165897	3.621249	0.745294
H	-2.731757	3.565375	-0.267503
H	0.167498	1.437837	-1.957062
H	-4.720897	4.314390	-1.566708
H	-4.123313	2.782204	-2.206635
H	-5.563808	2.815013	-1.182234
H	2.486743	-0.713355	1.836793
H	2.373241	0.404259	-2.308401

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	1.880680
Cl2	C13	1.716747
S3	P4	2.064124
S3	C8	1.834231
P4	O6	1.585581
P4	O5	1.640444
P4	O7	1.474841
O5	C11	1.361627
O6	C12	1.440547
C8	H20	1.091797
C8	H19	1.088046
C8	C9	1.518487
C9	H21	1.094208
C9	H22	1.091106
C9	C10	1.519953
C10	H24	1.091553
C10	H25	1.089710
C10	H23	1.090034
C11	C14	1.387489
C11	C13	1.391284
C12	H27	1.092842
C12	H26	1.089161
C12	C15	1.511262
C13	C16	1.386254
C14	C17	1.384610
C14	H28	1.080721
C15	H31	1.089328
C15	H30	1.088501
C15	H29	1.090494
C16	C18	1.384907
C16	H32	1.080906
C17	C18	1.386535
C17	H33	1.080861

Total SCF energy

	Value	Units
Total Energy	-4428.04576333	Eh
Nuclear Repulsion	2310.87476277	Eh
Electronic Energy	-6738.92052610	Eh
One Electron Energy	-10733.53128283	Eh
Two Electron Energy	3994.61075673	Eh
Potential Energy	-8847.51604005	Eh
Kinetic Energy	4419.47027672	Eh
Virial Ratio	2.00194039
Dispersion correction	-0.019968651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.47691	59.20492	-0.27199
y	7.71161	-7.50293	0.20868
z	-7.64967	7.43888	-0.21079
μ [Debye]			1.02292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04576333	Eh
Final Single Point Energy	-4428.06573198
Nuclear Repulsion	2310.87476277	Eh
Dispersion correction	-0.019968651	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License