pyraflufen-ethyl_CONF343_gas

Title:	pyraflufen-ethyl_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362797
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_CONF343_gas
Cl	-2.160076	-0.114502	2.405086
Cl	4.683781	-1.802369	1.530643
F	-0.269039	-2.469255	1.989054
F	-5.516664	-1.466117	-0.361140
F	-6.290966	0.151083	0.858315
O	3.888082	-0.070325	-0.593212
O	-4.319452	0.375494	-0.001226
O	2.941682	2.892095	-2.321931
O	3.176079	2.549372	-0.116708
N	-2.546401	-0.249644	-1.410719
N	-1.267560	-0.599775	-1.357332
C	-0.943590	-0.651390	-0.076914
C	0.428401	-0.953391	0.331082
C	-2.051470	-0.301412	0.716796
C	-3.056677	-0.053632	-0.183313
C	1.493037	-0.353281	-0.341395
C	0.721718	-1.830581	1.359163
C	2.809342	-0.599416	0.013156
C	2.022379	-2.094668	1.740163
C	3.061094	-1.479060	1.069778
C	-3.218175	-0.090516	-2.677300
C	3.709243	0.787282	-1.675334
C	-5.191112	-0.531897	0.553936
C	3.241010	2.169121	-1.247030
C	2.530946	4.248551	-2.110387
C	2.247339	4.860655	-3.460886
H	1.244834	0.324341	-1.146407
H	2.223228	-2.786524	2.546140
H	-2.539824	-0.444073	-3.446878
H	-3.461323	0.954278	-2.864956
H	-4.131880	-0.679394	-2.707680
H	4.689507	0.889401	-2.147212
H	3.036975	0.375339	-2.437361
H	-4.791895	-1.031364	1.440448
H	3.318723	4.794758	-1.587010
H	1.643275	4.268251	-1.474427
H	3.132121	4.859143	-4.096718
H	1.449489	4.331637	-3.981241
H	1.932000	5.895683	-3.331841

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	1.702073
Cl2	C20	1.717568
F3	C17	1.336513
F4	C23	1.347633
F5	C23	1.329958
O6	C18	1.345845
O6	C22	1.392286
O7	C15	1.346070
O7	C23	1.375265
O8	C25	1.432979
O8	C24	1.329549
O9	C24	1.194334
N10	C15	1.343625
N10	C21	1.442508
N10	N11	1.326980
N11	C12	1.321776
C12	C13	1.462882
C12	C14	1.407074
C13	C17	1.382913
C13	C16	1.394922
C14	C15	1.371872
C16	C18	1.385261
C16	H27	1.081120
C17	C19	1.380805
C18	C20	1.397713
C19	C20	1.381057
C19	H28	1.081020
C21	H29	1.085087
C21	H30	1.089004
C21	H31	1.087454
C22	H32	1.092710
C22	H33	1.096506
C22	C24	1.520581
C23	H34	1.093044
C25	H36	1.092151
C25	H35	1.092180
C25	C26	1.509620
C26	H38	1.089584
C26	H39	1.089667
C26	H37	1.089552

Total SCF energy

	Value	Units
Total Energy	-2209.90589926	Eh
Nuclear Repulsion	2722.10100858	Eh
Electronic Energy	-4932.00690783	Eh
One Electron Energy	-8455.39537438	Eh
Two Electron Energy	3523.38846654	Eh
Potential Energy	-4413.69395638	Eh
Kinetic Energy	2203.78805712	Eh
Virial Ratio	2.00277606
Dispersion correction	-0.018632588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.14593	-15.55507	-0.40914
y	26.57164	-25.75210	0.81954
z	-31.35589	29.58393	-1.77196
μ [Debye]			5.07017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90589926	Eh
Final Single Point Energy	-2209.92453184
Nuclear Repulsion	2722.10100858	Eh
Dispersion correction	-0.018632588	Eh

Report data

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