pyraflufen-ethyl_CONF3_gas

Title:	pyraflufen-ethyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362807
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_CONF3_gas
Cl	-2.243917	-2.280550	1.608112
Cl	4.755362	-1.739660	0.303204
F	-0.092489	-2.736769	-0.528355
F	-4.960738	-1.916942	-0.116032
F	-5.347147	-0.067970	-1.154634
O	3.729227	0.846948	0.968374
O	-4.465670	0.014881	0.895653
O	3.261219	2.257680	-1.224851
O	2.253535	3.900816	-0.069616
N	-2.631967	1.155905	-0.058561
N	-1.326488	1.019816	-0.236009
C	-0.998886	-0.163602	0.254155
C	0.402352	-0.583011	0.274997
C	-2.138266	-0.808148	0.769093
C	-3.164642	0.071721	0.536553
C	1.384339	0.335860	0.646098
C	0.809610	-1.850071	-0.100808
C	2.730285	0.005914	0.642250
C	2.140317	-2.220792	-0.083109
C	3.096033	-1.295482	0.289030
C	-3.305078	2.339388	-0.533116
C	3.433763	2.204220	1.125437
C	-5.329466	-0.644033	0.063958
C	2.897337	2.889796	-0.124864
C	2.707514	2.688896	-2.474671
C	1.381552	2.009815	-2.739202
H	1.048943	1.323305	0.934090
H	2.429258	-3.220149	-0.377133
H	-3.644424	2.216071	-1.560328
H	-2.600534	3.164354	-0.485702
H	-4.158675	2.564345	0.100433
H	2.729849	2.392095	1.942848
H	4.374762	2.685043	1.401507
H	-6.320408	-0.595961	0.512275
H	3.447686	2.401268	-3.220017
H	2.610121	3.774853	-2.491709
H	0.627944	2.274823	-1.998546
H	1.009869	2.310601	-3.719419
H	1.486605	0.925420	-2.739263

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	1.697964
Cl2	C20	1.717809
F3	C17	1.335220
F4	C23	1.337406
F5	C23	1.348009
O6	C18	1.345950
O6	C22	1.397911
O7	C15	1.350873
O7	C23	1.368221
O8	C24	1.319830
O8	C25	1.433383
O9	C24	1.199873
N10	N11	1.324494
N10	C15	1.346610
N10	C21	1.441844
N11	C12	1.322143
C12	C14	1.406694
C12	C13	1.462808
C13	C17	1.382942
C13	C16	1.395112
C14	C15	1.371748
C16	C18	1.385803
C16	H27	1.081886
C17	C19	1.381495
C18	C20	1.397200
C19	H28	1.081042
C19	C20	1.381332
C21	H30	1.085909
C21	H29	1.088819
C21	H31	1.086562
C22	C24	1.523489
C22	H33	1.092193
C22	H32	1.094967
C23	H34	1.088699
C25	C26	1.513044
C25	H36	1.090449
C25	H35	1.089094
C26	H38	1.090617
C26	H39	1.089472
C26	H37	1.089369

Total SCF energy

	Value	Units
Total Energy	-2209.90423137	Eh
Nuclear Repulsion	2822.37715370	Eh
Electronic Energy	-5032.28138507	Eh
One Electron Energy	-8656.39744764	Eh
Two Electron Energy	3624.11606257	Eh
Potential Energy	-4413.70464770	Eh
Kinetic Energy	2203.80041633	Eh
Virial Ratio	2.00276968
Dispersion correction	-0.021874388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36242	-10.55147	-1.18904
y	30.84807	-29.91106	0.93701
z	-12.02256	11.74387	-0.27869
μ [Debye]			3.91263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90423137	Eh
Final Single Point Energy	-2209.92610576
Nuclear Repulsion	2822.3771537	Eh
Dispersion correction	-0.021874388	Eh

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