pyraflufen-ethyl_CONF79_gas

Title:	pyraflufen-ethyl_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362781
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_CONF79_gas
Cl	-1.997788	-1.215233	-1.978325
Cl	4.592056	-2.053189	0.296505
F	-0.333514	-2.950470	-0.063403
F	-5.634296	-0.768264	0.992195
F	-4.945727	-1.745978	-0.800870
O	3.691871	0.568185	0.973782
O	-4.420138	0.401888	-0.469729
O	3.090542	2.299860	-0.935966
O	2.547619	3.918540	0.521402
N	-2.824447	0.697179	1.248108
N	-1.562551	0.406637	1.530688
C	-1.107492	-0.310642	0.519040
C	0.286377	-0.751689	0.474880
C	-2.111424	-0.479463	-0.451446
C	-3.199782	0.174729	0.064671
C	1.313376	0.145101	0.765531
C	0.629068	-2.053231	0.158845
C	2.645110	-0.236428	0.712939
C	1.945089	-2.465854	0.097236
C	2.948579	-1.556706	0.369938
C	-3.628787	1.428926	2.194686
C	3.453220	1.885980	1.365656
C	-5.367090	-0.573278	-0.314630
C	2.968209	2.822970	0.269133
C	2.660397	3.081082	-2.057733
C	3.714641	4.071636	-2.500924
H	1.024817	1.153985	1.027984
H	2.183354	-3.490985	-0.149679
H	-4.151951	0.756153	2.872520
H	-4.355344	2.045639	1.671947
H	-2.966063	2.069394	2.768287
H	2.754094	1.956845	2.206383
H	4.410854	2.270607	1.723546
H	-6.267223	-0.247196	-0.833393
H	1.722427	3.586723	-1.823233
H	2.464684	2.348276	-2.838808
H	3.891670	4.837190	-1.747586
H	4.657385	3.573427	-2.725018
H	3.379313	4.571837	-3.409821

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	1.698714
Cl2	C20	1.718402
F3	C17	1.334540
F4	C23	1.348039
F5	C23	1.337610
O6	C18	1.345790
O6	C22	1.395386
O7	C15	1.351463
O7	C23	1.368109
O8	C25	1.433071
O8	C24	1.319421
O9	C24	1.200337
N10	N11	1.325386
N10	C15	1.346979
N10	C21	1.441675
N11	C12	1.320984
C12	C13	1.462649
C12	C14	1.406493
C13	C16	1.394072
C13	C17	1.382507
C14	C15	1.370718
C16	C18	1.386307
C16	H27	1.081663
C17	C19	1.380567
C18	C20	1.397454
C19	C20	1.381271
C19	H28	1.081032
C21	H31	1.085551
C21	H30	1.086957
C21	H29	1.088937
C22	H32	1.095728
C22	H33	1.092285
C22	C24	1.521693
C23	H34	1.088891
C25	H35	1.091078
C25	C26	1.512959
C25	H36	1.088755
C26	H38	1.089586
C26	H39	1.090293
C26	H37	1.088545

Total SCF energy

	Value	Units
Total Energy	-2209.90426269	Eh
Nuclear Repulsion	2773.26380119	Eh
Electronic Energy	-4983.16806389	Eh
One Electron Energy	-8558.16292150	Eh
Two Electron Energy	3574.99485761	Eh
Potential Energy	-4413.71227173	Eh
Kinetic Energy	2203.80800903	Eh
Virial Ratio	2.00276624
Dispersion correction	-0.019593207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.94406	-16.01858	-1.07452
y	33.44411	-32.38026	1.06384
z	0.94460	-1.16580	-0.22119
μ [Debye]			3.88429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90426269	Eh
Final Single Point Energy	-2209.9238559
Nuclear Repulsion	2773.26380119	Eh
Dispersion correction	-0.019593207	Eh

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