pyraflufen-ethyl_CONF286_gas

Title:	pyraflufen-ethyl_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362810
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_CONF286_gas
Cl	-2.063032	-1.504395	-1.885211
Cl	4.686410	-2.256751	0.247423
F	-0.255452	-3.098186	-0.032041
F	-6.257725	-0.411997	-1.035483
F	-5.603758	-0.906064	0.971951
O	3.828536	0.404682	0.826672
O	-4.327250	0.313048	-0.385340
O	2.738790	3.710969	0.118193
O	3.211485	2.037427	-1.304082
N	-2.641417	0.692695	1.206744
N	-1.370071	0.396979	1.445319
C	-0.982865	-0.414633	0.476539
C	0.400248	-0.887121	0.413659
C	-2.041652	-0.630417	-0.425115
C	-3.085292	0.098067	0.086758
C	1.444951	0.004928	0.651792
C	0.721689	-2.204850	0.146157
C	2.769986	-0.395962	0.600615
C	2.031591	-2.638025	0.088931
C	3.051649	-1.734138	0.313742
C	-3.379904	1.560155	2.091566
C	3.605707	1.759467	1.057700
C	-5.198944	-0.747448	-0.304407
C	3.164802	2.492856	-0.200679
C	2.332118	4.578455	-0.947767
C	3.510317	5.237626	-1.630066
H	1.174160	1.028557	0.870313
H	2.253354	-3.675396	-0.119260
H	-4.254534	1.052698	2.492580
H	-3.698350	2.464911	1.576644
H	-2.715717	1.826206	2.907062
H	2.897780	1.939687	1.875105
H	4.564289	2.175126	1.377502
H	-4.770438	-1.689037	-0.657829
H	1.698602	5.322682	-0.466932
H	1.723174	4.026594	-1.665639
H	4.131269	4.512863	-2.153403
H	3.146242	5.953805	-2.367367
H	4.129185	5.781936	-0.917242

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	1.701815
Cl2	C20	1.717547
F3	C17	1.335892
F4	C23	1.329668
F5	C23	1.348378
O6	C22	1.392289
O6	C18	1.346351
O7	C15	1.345939
O7	C23	1.375155
O8	C25	1.433243
O8	C24	1.329272
O9	C24	1.194610
N10	N11	1.326909
N10	C15	1.343494
N10	C21	1.442484
N11	C12	1.321808
C12	C13	1.462942
C12	C14	1.407328
C13	C16	1.394225
C13	C17	1.382495
C14	C15	1.371819
C16	C18	1.385298
C16	H27	1.081155
C17	C19	1.380854
C18	C20	1.397263
C19	C20	1.381329
C19	H28	1.081046
C21	H31	1.084878
C21	H30	1.088639
C21	H29	1.087797
C22	H33	1.092669
C22	H32	1.096262
C22	C24	1.521767
C23	H34	1.093213
C25	H35	1.089228
C25	C26	1.512677
C25	H36	1.091194
C26	H37	1.088460
C26	H38	1.090447
C26	H39	1.089674

Total SCF energy

	Value	Units
Total Energy	-2209.90529075	Eh
Nuclear Repulsion	2731.14089392	Eh
Electronic Energy	-4941.04618467	Eh
One Electron Energy	-8473.53850836	Eh
Two Electron Energy	3532.49232369	Eh
Potential Energy	-4413.70386839	Eh
Kinetic Energy	2203.79857764	Eh
Virial Ratio	2.00277099
Dispersion correction	-0.019028596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33484	-17.78729	-0.45245
y	37.97329	-36.27295	1.70034
z	4.91811	-4.18775	0.73036
μ [Debye]			4.84230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90529075	Eh
Final Single Point Energy	-2209.92431935
Nuclear Repulsion	2731.14089392	Eh
Dispersion correction	-0.019028596	Eh

Report data

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