pyraflufen-ethyl_CONF284_water

Title:	pyraflufen-ethyl_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362605
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_CONF284_water
Cl	-2.171059	1.335890	-0.584074
Cl	4.215457	-1.474069	-1.127048
F	-0.323465	-3.511111	-0.483350
F	-5.969451	-1.356173	-0.204710
F	-5.174344	0.366704	-1.220364
O	2.921241	0.845543	-0.074992
O	-4.773701	0.127373	0.966723
O	4.617575	2.709468	-0.344116
O	3.289342	4.298948	0.501791
N	-3.356017	-1.708850	1.438429
N	-2.106387	-2.104431	1.243556
C	-1.509925	-1.154017	0.541705
C	-0.104299	-1.249258	0.146189
C	-2.417891	-0.114637	0.275058
C	-3.591978	-0.518426	0.860732
C	0.732479	-0.136306	0.250068
C	0.441803	-2.421774	-0.350928
C	2.061373	-0.186581	-0.143089
C	1.763134	-2.509635	-0.740591
C	2.566390	-1.391232	-0.637982
C	-4.285019	-2.553956	2.155524
C	2.421898	2.106257	0.303545
C	-5.686821	-0.048416	-0.049275
C	3.495113	3.155913	0.168649
C	5.700432	3.646300	-0.528168
C	6.858202	2.894446	-1.130174
H	0.326618	0.773150	0.669933
H	2.152993	-3.440696	-1.129952
H	-3.758480	-3.025816	2.979365
H	-4.692474	-3.322894	1.502631
H	-5.095291	-1.955096	2.559124
H	1.578672	2.412934	-0.326443
H	2.075471	2.109955	1.342428
H	-6.584393	0.511596	0.199925
H	5.971033	4.078511	0.436355
H	5.371086	4.452593	-1.185310
H	7.685967	3.586440	-1.282586
H	7.208122	2.097118	-0.474706
H	6.601827	2.464853	-2.098531

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	1.703838
Cl2	C20	1.722054
F3	C17	1.337844
F4	C23	1.346948
F5	C23	1.344026
O6	C22	1.407847
O6	C18	1.345099
O7	C15	1.350837
O7	C23	1.377295
O8	C25	1.443644
O8	C24	1.312312
O9	C24	1.208244
N10	C21	1.446193
N10	N11	1.325155
N10	C15	1.344069
N11	C12	1.323499
C12	C13	1.463314
C12	C14	1.405636
C13	C16	1.396299
C13	C17	1.385694
C14	C15	1.372785
C16	C18	1.386744
C16	H27	1.080796
C17	C19	1.380389
C18	C20	1.396834
C19	C20	1.380787
C19	H28	1.081881
C21	H29	1.085638
C21	H31	1.085388
C21	H30	1.087913
C22	H32	1.096342
C22	H33	1.095127
C22	C24	1.507238
C23	H34	1.086899
C25	H35	1.091025
C25	C26	1.506030
C25	H36	1.091060
C26	H37	1.089624
C26	H39	1.089951
C26	H38	1.089869

Solvation input


CPCM Dielectric	-0.04085281Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2209.92020968	Eh
Nuclear Repulsion	2696.07357937	Eh
Electronic Energy	-4905.99378905	Eh
One Electron Energy	-8404.28848280	Eh
Two Electron Energy	3498.29469375	Eh
Potential Energy	-4413.62865359	Eh
Kinetic Energy	2203.70844391	Eh
Virial Ratio	2.00281878
Dispersion correction	-0.018462089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.69228	-27.17988	-1.48760
y	14.71324	-14.52453	0.18871
z	7.51614	-6.72166	0.79447
μ [Debye]			4.31337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92020968	Eh
Final Single Point Energy	-2209.93867177
CPCM Dielectric	-0.04085281	Eh
Nuclear Repulsion	2696.07357937	Eh
Dispersion correction	-0.018462089	Eh

Report data

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