pyraflufen-ethyl_CONF86_gas

Title:	pyraflufen-ethyl_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362777
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_CONF86_gas
Cl	-2.070041	-0.985986	-2.111901
Cl	4.671324	-1.833902	0.215797
F	-0.184701	-2.797704	-0.595016
F	-5.617450	-0.787203	1.057148
F	-4.971413	-1.700141	-0.784103
O	3.637269	0.622605	1.247370
O	-4.444515	0.437853	-0.393962
O	3.239764	2.447140	-0.620433
O	2.275968	3.876073	0.811889
N	-2.801069	0.617024	1.297335
N	-1.529351	0.320442	1.515196
C	-1.092578	-0.300588	0.432456
C	0.313145	-0.697306	0.343589
C	-2.125599	-0.400674	-0.517989
C	-3.205738	0.190165	0.086309
C	1.294008	0.168362	0.830897
C	0.721917	-1.917948	-0.163205
C	2.639417	-0.160988	0.797074
C	2.055341	-2.277042	-0.208742
C	3.009538	-1.400452	0.268565
C	-3.576133	1.265125	2.326279
C	3.329014	1.915017	1.677220
C	-5.383809	-0.546060	-0.248694
C	2.871919	2.861799	0.576705
C	2.843667	3.238395	-1.746941
C	3.388605	2.573930	-2.987718
H	0.955311	1.111161	1.239172
H	2.343903	-3.241097	-0.603752
H	-4.367959	1.859760	1.878876
H	-2.912253	1.919400	2.883256
H	-4.015774	0.537337	3.006506
H	2.579837	1.929939	2.475776
H	4.250989	2.317682	2.102914
H	-6.298222	-0.205893	-0.732123
H	3.229451	4.254529	-1.638287
H	1.753620	3.302816	-1.780128
H	3.086172	3.142763	-3.866516
H	4.477274	2.531495	-2.974097
H	3.007243	1.559241	-3.096695

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	1.698891
Cl2	C20	1.718196
F3	C17	1.335061
F4	C23	1.348318
F5	C23	1.337399
O6	C22	1.396467
O6	C18	1.346289
O7	C15	1.351510
O7	C23	1.368013
O8	C25	1.432480
O8	C24	1.319239
O9	C24	1.199675
N10	N11	1.323892
N10	C15	1.346310
N10	C21	1.442042
N11	C12	1.322413
C12	C13	1.463332
C12	C14	1.407301
C13	C16	1.396045
C13	C17	1.383438
C14	C15	1.371484
C16	C18	1.385547
C16	H27	1.081792
C17	C19	1.381681
C18	C20	1.397348
C19	C20	1.380842
C19	H28	1.081066
C21	H30	1.085834
C21	H29	1.086623
C21	H31	1.088884
C22	H33	1.092425
C22	H32	1.095071
C22	C24	1.521994
C23	H34	1.088838
C25	H35	1.092320
C25	C26	1.509304
C25	H36	1.092453
C26	H38	1.089581
C26	H37	1.089643
C26	H39	1.089452

Total SCF energy

	Value	Units
Total Energy	-2209.90477726	Eh
Nuclear Repulsion	2785.91214217	Eh
Electronic Energy	-4995.81691943	Eh
One Electron Energy	-8583.44745223	Eh
Two Electron Energy	3587.63053280	Eh
Potential Energy	-4413.70425058	Eh
Kinetic Energy	2203.79947332	Eh
Virial Ratio	2.00277035
Dispersion correction	-0.019748247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.20082	-15.20946	-1.00863
y	28.41258	-27.45433	0.95825
z	1.84956	-1.93221	-0.08266
μ [Debye]			3.54252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90477726	Eh
Final Single Point Energy	-2209.9245255
Nuclear Repulsion	2785.91214217	Eh
Dispersion correction	-0.019748247	Eh

Report data

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