Profenofos_CONF911_gas

Title:	Profenofos_CONF911_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395548
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_CONF911_gas
Br	3.614184	-1.588369	-0.826412
Cl	-0.082994	0.828478	2.456202
S	-3.297202	-0.776553	1.294364
P	-3.038329	0.562042	-0.255171
O	-1.595283	1.292911	0.005618
O	-3.994551	1.746493	0.190517
O	-3.168489	0.001170	-1.613233
C	-3.290574	-2.355794	0.370324
C	-1.900768	-2.857915	0.024398
C	-1.953549	-4.248236	-0.593714
C	-0.428688	0.625282	-0.208531
C	-4.052162	2.980021	-0.550503
C	0.393835	0.346895	0.879051
C	-0.029680	0.242361	-1.480668
C	-5.060830	2.905807	-1.673093
C	1.602682	-0.307219	0.698149
C	1.173274	-0.416168	-1.671519
C	1.980385	-0.690449	-0.578382
H	-3.913410	-2.247364	-0.516479
H	-3.797570	-3.047656	1.046053
H	-1.426752	-2.164626	-0.672455
H	-1.281749	-2.868894	0.923978
H	-0.953864	-4.597564	-0.849599
H	-2.390691	-4.975734	0.092069
H	-2.548388	-4.255150	-1.508109
H	-4.332980	3.738406	0.179389
H	-3.062848	3.247718	-0.929564
H	-0.668156	0.458203	-2.325612
H	-4.780518	2.157225	-2.412295
H	-6.053748	2.664951	-1.295495
H	-5.117634	3.872628	-2.174428
H	2.230097	-0.513293	1.553772
H	1.469634	-0.712022	-2.667994

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	1.880712
Cl2	C13	1.716594
S3	C8	1.829726
S3	P4	2.063955
P4	O6	1.586166
P4	O7	1.475077
P4	O5	1.638463
O5	C11	1.361078
O6	C12	1.440146
C8	H20	1.091938
C8	H19	1.089083
C8	C9	1.517679
C9	C10	1.522446
C9	H22	1.092039
C9	H21	1.091304
C10	H23	1.089439
C10	H24	1.091167
C10	H25	1.090871
C11	C14	1.387144
C11	C13	1.391718
C12	H27	1.092745
C12	H26	1.089380
C12	C15	1.511002
C13	C16	1.386327
C14	C17	1.384624
C14	H28	1.080819
C15	H30	1.089256
C15	H29	1.088747
C15	H31	1.090553
C16	C18	1.385300
C16	H32	1.080836
C17	C18	1.386220
C17	H33	1.080889

Total SCF energy

	Value	Units
Total Energy	-4428.04649218	Eh
Nuclear Repulsion	2273.83999957	Eh
Electronic Energy	-6701.88649175	Eh
One Electron Energy	-10659.49354603	Eh
Two Electron Energy	3957.60705428	Eh
Potential Energy	-8847.50966962	Eh
Kinetic Energy	4419.46317744	Eh
Virial Ratio	2.00194216
Dispersion correction	-0.018084629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.54961	63.23572	-0.31389
y	5.29261	-5.13830	0.15430
z	-6.04098	5.82659	-0.21438
μ [Debye]			1.04275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04649218	Eh
Final Single Point Energy	-4428.06457681
Nuclear Repulsion	2273.83999957	Eh
Dispersion correction	-0.018084629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License