pyraflufen-ethyl_CONF294_gas

Title:	pyraflufen-ethyl_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362808
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_CONF294_gas
Cl	-2.313004	-2.871764	-0.253945
Cl	4.710545	-1.920310	1.041211
F	-0.213734	-2.437622	1.843453
F	-6.390682	-1.180504	-0.241894
F	-5.480658	0.280811	1.071617
O	3.834674	0.128011	-0.748866
O	-4.417849	-0.441148	-0.747278
O	2.686830	3.368143	-1.633182
O	3.271803	2.577380	0.387846
N	-2.555884	0.953156	-0.390348
N	-1.258028	0.879870	-0.129764
C	-0.967857	-0.403798	0.004040
C	0.413476	-0.813528	0.260266
C	-2.124196	-1.181098	-0.200414
C	-3.117986	-0.266221	-0.442913
C	1.455001	-0.142989	-0.382466
C	0.746955	-1.811470	1.158008
C	2.782591	-0.461575	-0.150303
C	2.060073	-2.164716	1.400228
C	3.073683	-1.493268	0.746111
C	-3.197162	2.227738	-0.603387
C	3.608745	1.224270	-1.577333
C	-5.237749	-0.797309	0.298339
C	3.171234	2.455588	-0.796077
C	2.251490	4.618092	-1.084218
C	3.398568	5.578265	-0.857273
H	1.179027	0.642347	-1.072611
H	2.289078	-2.948024	2.109263
H	-3.599293	2.297601	-1.613056
H	-2.440495	2.993090	-0.463992
H	-4.001512	2.384602	0.111867
H	4.567116	1.445134	-2.053820
H	2.899095	1.008364	-2.384142
H	-4.821195	-1.593530	0.921832
H	1.697615	4.445267	-0.160111
H	1.559032	5.014559	-1.825811
H	3.003105	6.540969	-0.531908
H	4.077137	5.221602	-0.084298
H	3.964920	5.745341	-1.773145

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	1.702018
Cl2	C20	1.717197
F3	C17	1.335973
F4	C23	1.329641
F5	C23	1.348817
O6	C18	1.346391
O6	C22	1.392546
O7	C23	1.375646
O7	C15	1.346433
O8	C24	1.329718
O8	C25	1.432918
O9	C24	1.194412
N10	C15	1.343727
N10	N11	1.325785
N10	C21	1.442630
N11	C12	1.322840
C12	C13	1.463425
C12	C14	1.408232
C13	C16	1.395529
C13	C17	1.383126
C14	C15	1.372379
C16	C18	1.384880
C16	H27	1.081302
C17	C19	1.381207
C18	C20	1.397384
C19	C20	1.380622
C19	H28	1.081085
C21	H30	1.085237
C21	H29	1.089046
C21	H31	1.087738
C22	C24	1.522472
C22	H33	1.095974
C22	H32	1.092838
C23	H34	1.093722
C25	C26	1.513018
C25	H36	1.089332
C25	H35	1.091155
C26	H38	1.088648
C26	H37	1.090437
C26	H39	1.089720

Total SCF energy

	Value	Units
Total Energy	-2209.90480586	Eh
Nuclear Repulsion	2729.88995347	Eh
Electronic Energy	-4939.79475933	Eh
One Electron Energy	-8471.01589789	Eh
Two Electron Energy	3531.22113856	Eh
Potential Energy	-4413.68689493	Eh
Kinetic Energy	2203.78208907	Eh
Virial Ratio	2.00277828
Dispersion correction	-0.019183828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79737	-18.27958	-0.48221
y	40.84733	-39.34930	1.49803
z	-11.71827	10.67627	-1.04200
μ [Debye]			4.79746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90480586	Eh
Final Single Point Energy	-2209.92398969
Nuclear Repulsion	2729.88995347	Eh
Dispersion correction	-0.019183828	Eh

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