Profenofos_CONF763_gas

Title:	Profenofos_CONF763_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395603
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_CONF763_gas
Br	4.626642	1.987742	0.463840
Cl	1.119833	-2.071419	-0.763942
S	-3.424925	-1.565009	0.756644
P	-1.960281	-0.205973	0.267282
O	-0.690393	-0.736013	1.140302
O	-2.393723	1.079679	1.112809
O	-1.677404	0.003886	-1.162044
C	-3.030663	-2.894596	-0.445553
C	-3.653442	-2.680970	-1.814033
C	-3.330867	-3.838093	-2.750661
C	0.512605	-0.109421	0.980872
C	-3.036056	2.189509	0.461463
C	1.461758	-0.634445	0.111794
C	0.807397	1.034370	1.704787
C	-2.020593	3.200719	-0.018423
C	2.693208	-0.016956	-0.039095
C	2.033141	1.661571	1.562351
C	2.965557	1.134427	0.682374
H	-3.414073	-3.802194	0.024137
H	-1.947329	-3.006062	-0.508284
H	-4.735484	-2.576337	-1.706091
H	-3.284211	-1.746024	-2.235462
H	-2.254889	-3.937770	-2.902023
H	-3.701073	-4.788242	-2.361477
H	-3.785343	-3.684569	-3.729364
H	-3.657693	1.842305	-0.367659
H	-3.698894	2.619918	1.211626
H	0.070084	1.427961	2.390798
H	-1.396984	3.555091	0.802476
H	-1.377459	2.777521	-0.788344
H	-2.534281	4.063564	-0.444164
H	3.419702	-0.434644	-0.721728
H	2.250181	2.553317	2.133161

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	1.880188
Cl2	C13	1.717184
S3	P4	2.057094
S3	C8	1.835353
P4	O5	1.629639
P4	O7	1.472085
P4	O6	1.598652
O5	C11	1.365738
O6	C12	1.438251
C8	C9	1.518627
C8	H19	1.091488
C8	H20	1.090859
C9	H22	1.089981
C9	H21	1.092435
C9	C10	1.523240
C10	H23	1.091135
C10	H25	1.089944
C10	H24	1.091467
C11	C14	1.385357
C11	C13	1.389906
C12	H27	1.089656
C12	H26	1.092898
C12	C15	1.511291
C13	C16	1.385832
C14	C17	1.384239
C14	H28	1.081275
C15	H31	1.090703
C15	H29	1.090111
C15	H30	1.088805
C16	H32	1.080854
C16	C18	1.385776
C17	H33	1.080806
C17	C18	1.386232

Total SCF energy

	Value	Units
Total Energy	-4428.04535355	Eh
Nuclear Repulsion	2237.66140109	Eh
Electronic Energy	-6665.70675463	Eh
One Electron Energy	-10587.18385237	Eh
Two Electron Energy	3921.47709774	Eh
Potential Energy	-8847.50735793	Eh
Kinetic Energy	4419.46200438	Eh
Virial Ratio	2.00194217
Dispersion correction	-0.017224814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.40147	70.66633	-0.73514
y	-20.38207	20.68537	0.30330
z	-12.54375	12.84139	0.29764
μ [Debye]			2.15830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04535355	Eh
Final Single Point Energy	-4428.06257836
Nuclear Repulsion	2237.66140109	Eh
Dispersion correction	-0.017224814	Eh

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