pyraflufen-ethyl_CONF167_gas

Title:	pyraflufen-ethyl_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362843
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_CONF167_gas
Cl	-2.166942	-0.908744	2.307599
Cl	4.760681	-1.702050	1.304591
F	-0.058050	-3.087210	1.603470
F	-4.886782	1.319151	-1.048197
F	-4.121955	1.392493	0.964547
O	3.727622	0.155319	-0.601733
O	-4.454600	-0.600813	0.006052
O	2.332821	3.217465	-1.759422
O	2.663908	2.511771	0.344163
N	-2.642198	-0.863461	-1.502913
N	-1.333054	-1.072920	-1.489234
C	-0.976081	-1.138919	-0.218960
C	0.427924	-1.301950	0.158049
C	-2.094573	-0.957939	0.612278
C	-3.140238	-0.775838	-0.254141
C	1.395964	-0.483056	-0.419433
C	0.839741	-2.253003	1.072626
C	2.734797	-0.590016	-0.079936
C	2.166061	-2.386733	1.433014
C	3.107843	-1.553526	0.860252
C	-3.340425	-0.754780	-2.759372
C	3.410379	1.161897	-1.509916
C	-4.903859	0.683738	0.142912
C	2.757581	2.359711	-0.836708
C	1.738972	4.437895	-1.299771
C	1.325933	5.235654	-2.512963
H	1.053977	0.250104	-1.136551
H	2.463298	-3.140179	2.149021
H	-4.373728	-1.068501	-2.640661
H	-2.850971	-1.409816	-3.473440
H	-3.319384	0.266419	-3.136082
H	4.357868	1.487050	-1.946222
H	2.790355	0.805398	-2.341154
H	-5.923227	0.643271	0.523303
H	2.458539	4.989828	-0.691005
H	0.879896	4.212938	-0.664289
H	0.594025	4.698606	-3.115359
H	0.871098	6.172859	-2.193506
H	2.179916	5.477697	-3.144627

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	1.697578
Cl2	C20	1.717955
F3	C17	1.335562
F4	C23	1.350104
F5	C23	1.337457
O6	C22	1.392350
O6	C18	1.346662
O7	C15	1.351252
O7	C23	1.367712
O8	C25	1.432964
O8	C24	1.329498
O9	C24	1.194300
N10	C15	1.347276
N10	C21	1.441535
N10	N11	1.325865
N11	C12	1.321129
C12	C13	1.462855
C12	C14	1.405253
C13	C17	1.382225
C13	C16	1.393260
C14	C15	1.370131
C16	C18	1.385342
C16	H27	1.081081
C17	C19	1.380901
C18	C20	1.396950
C19	C20	1.381754
C19	H28	1.081063
C21	H31	1.088669
C21	H29	1.086383
C21	H30	1.085601
C22	H32	1.092622
C22	C24	1.521221
C22	H33	1.096576
C23	H34	1.088782
C25	H35	1.092247
C25	H36	1.091996
C25	C26	1.509588
C26	H38	1.089624
C26	H39	1.089436
C26	H37	1.089491

Total SCF energy

	Value	Units
Total Energy	-2209.90418730	Eh
Nuclear Repulsion	2764.21889607	Eh
Electronic Energy	-4974.12308337	Eh
One Electron Energy	-8540.29664959	Eh
Two Electron Energy	3566.17356623	Eh
Potential Energy	-4413.71193542	Eh
Kinetic Energy	2203.80774812	Eh
Virial Ratio	2.00276632
Dispersion correction	-0.018981983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.08589	-7.55773	-1.47184
y	25.83479	-24.75217	1.08261
z	-26.65720	24.90300	-1.75420
μ [Debye]			6.43811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9041873	Eh
Final Single Point Energy	-2209.92316929
Nuclear Repulsion	2764.21889607	Eh
Dispersion correction	-0.018981983	Eh

Report data

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