pyraflufen-ethyl_CONF14_gas

Title:	pyraflufen-ethyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362847
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF14_gas
Cl	-2.338624	-2.472734	1.135262
Cl	4.760034	-1.605915	0.856007
F	0.146335	-2.990475	-0.548486
F	-5.226695	1.313280	0.681305
F	-4.741390	-0.411776	1.877796
O	3.525051	0.961025	1.076726
O	-4.514014	-0.538684	-0.343358
O	3.238228	2.240790	-1.223548
O	2.113634	3.935530	-0.271067
N	-2.609849	0.701618	-1.008558
N	-1.288673	0.655825	-0.928779
C	-0.988217	-0.418854	-0.219670
C	0.410984	-0.737996	0.067917
C	-2.163635	-1.080839	0.178587
C	-3.179793	-0.324329	-0.347343
C	1.280580	0.275571	0.471002
C	0.930829	-2.008841	-0.098278
C	2.625708	0.032633	0.702092
C	2.259786	-2.290510	0.151079
C	3.102486	-1.272504	0.552204
C	-3.251391	1.775889	-1.725470
C	3.125510	2.298368	1.135176
C	-5.244338	-0.035174	0.697172
C	2.752771	2.922362	-0.202926
C	2.847234	2.635773	-2.544531
C	1.493328	2.065365	-2.909278
H	0.858429	1.264211	0.591649
H	2.637688	-3.294130	0.014068
H	-4.207833	1.443224	-2.118653
H	-2.607225	2.059858	-2.552069
H	-3.409776	2.639290	-1.081654
H	2.291815	2.459458	1.827097
H	3.979074	2.848312	1.537537
H	-6.267016	-0.392016	0.586929
H	3.625535	2.234263	-3.191832
H	2.858167	3.723110	-2.632171
H	1.262902	2.318815	-3.944704
H	1.481549	0.980111	-2.817337
H	0.698018	2.462465	-2.281158

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.698005
Cl2	C20	1.717826
F3	C17	1.334812
F4	C23	1.348663
F5	C23	1.337407
O6	C18	1.345764
O6	C22	1.396974
O7	C23	1.367332
O7	C15	1.351336
O8	C25	1.433138
O8	C24	1.319802
O9	C24	1.199854
N10	N11	1.324374
N10	C21	1.442081
N10	C15	1.347074
N11	C12	1.322136
C12	C13	1.463667
C12	C14	1.406570
C13	C17	1.383079
C13	C16	1.394988
C14	C15	1.371673
C16	C18	1.386287
C16	H27	1.081747
C17	C19	1.381175
C18	C20	1.397557
C19	H28	1.081127
C19	C20	1.381080
C21	H31	1.088598
C21	H30	1.085750
C21	H29	1.086297
C22	H33	1.092202
C22	C24	1.522767
C22	H32	1.095332
C23	H34	1.088742
C25	H35	1.089019
C25	H36	1.090918
C25	C26	1.513759
C26	H38	1.089205
C26	H37	1.090615
C26	H39	1.088458

Total SCF energy

	Value	Units
Total Energy	-2209.90404173	Eh
Nuclear Repulsion	2817.19208228	Eh
Electronic Energy	-5027.09612401	Eh
One Electron Energy	-8645.97116728	Eh
Two Electron Energy	3618.87504327	Eh
Potential Energy	-4413.70563014	Eh
Kinetic Energy	2203.80158841	Eh
Virial Ratio	2.00276906
Dispersion correction	-0.021758262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.06515	-10.25737	-1.19222
y	26.85914	-26.29283	0.56631
z	-19.69488	18.81340	-0.88148
μ [Debye]			4.03427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90404173	Eh
Final Single Point Energy	-2209.92579999
Nuclear Repulsion	2817.19208228	Eh
Dispersion correction	-0.021758262	Eh

Report data

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