Profenofos_CONF111_gas

Title:	Profenofos_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395752
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_CONF111_gas
Br	4.337120	-0.947204	0.342571
Cl	-0.115324	1.667467	2.237871
S	-2.593179	-0.461553	0.703793
P	-2.264114	0.705292	-0.987113
O	-1.003874	1.662054	-0.562159
O	-3.416067	1.786010	-1.076488
O	-2.052288	-0.066929	-2.219848
C	-2.427452	-2.137378	-0.017303
C	-0.984719	-2.588753	-0.150876
C	-0.898437	-4.019033	-0.665935
C	0.214013	1.079026	-0.374840
C	-4.154850	2.358128	0.008323
C	0.748427	1.006573	0.906835
C	0.934931	0.565373	-1.442834
C	-3.412760	3.475787	0.705361
C	1.981792	0.412358	1.124900
C	2.167214	-0.030489	-1.237794
C	2.678069	-0.112281	0.048248
H	-2.948871	-2.165687	-0.972225
H	-2.974842	-2.775427	0.678994
H	-0.458779	-1.921738	-0.834632
H	-0.484284	-2.504147	0.815874
H	-1.353594	-4.113201	-1.652484
H	0.139923	-4.337598	-0.751533
H	-1.402565	-4.719895	0.001393
H	-5.070415	2.732189	-0.448123
H	-4.438938	1.573838	0.714929
H	0.522614	0.629575	-2.439890
H	-3.095369	4.240718	-0.002057
H	-4.078194	3.944587	1.431020
H	-2.534908	3.119288	1.241280
H	2.379140	0.359901	2.128663
H	2.715481	-0.430419	-2.078979

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	1.880471
Cl2	C13	1.718867
S3	C8	1.831894
S3	P4	2.080619
P4	O5	1.638348
P4	O7	1.469977
P4	O6	1.582067
O5	C11	1.363180
O6	C12	1.431759
C8	H20	1.091591
C8	H19	1.088373
C8	C9	1.517583
C9	H22	1.091879
C9	H21	1.090433
C9	C10	1.522640
C10	H24	1.089496
C10	H23	1.090557
C10	H25	1.091182
C11	C13	1.390517
C11	C14	1.387146
C12	H27	1.093210
C12	C15	1.511860
C12	H26	1.089277
C13	C16	1.386302
C14	C17	1.384057
C14	H28	1.080855
C15	H31	1.088543
C15	H30	1.090485
C15	H29	1.089172
C16	H32	1.080823
C16	C18	1.385362
C17	H33	1.080802
C17	C18	1.386206

Total SCF energy

	Value	Units
Total Energy	-4428.04420823	Eh
Nuclear Repulsion	2302.43696471	Eh
Electronic Energy	-6730.48117294	Eh
One Electron Energy	-10716.47188671	Eh
Two Electron Energy	3985.99071377	Eh
Potential Energy	-8847.51110864	Eh
Kinetic Energy	4419.46690041	Eh
Virial Ratio	2.00194080
Dispersion correction	-0.018904020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.93780	59.44139	-0.49641
y	-0.24740	0.18635	-0.06105
z	-7.56223	8.25927	0.69704
μ [Debye]			2.18064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04420823	Eh
Final Single Point Energy	-4428.06311225
Nuclear Repulsion	2302.43696471	Eh
Dispersion correction	-0.018904020	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License