pyraflufen-ethyl_CONF44_water

Title:	pyraflufen-ethyl_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362569
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_CONF44_water
Cl	-1.249113	0.041009	-2.349157
Cl	4.878986	-1.882315	0.413794
F	0.291886	-3.908083	0.596000
F	-3.724384	1.668329	-1.056895
F	-4.964337	0.812753	0.479356
O	3.409775	0.491058	-0.227853
O	-4.242864	-0.503662	-1.179108
O	1.499418	3.483906	-0.306895
O	2.234596	2.296235	1.452277
N	-3.113116	-1.711022	0.517114
N	-1.881810	-2.041308	0.880557
C	-1.063448	-1.486550	0.000262
C	0.390768	-1.607863	0.100493
C	-1.802234	-0.776095	-0.960049
C	-3.111637	-0.935776	-0.580465
C	1.193161	-0.486762	-0.113335
C	1.020439	-2.802256	0.408513
C	2.575353	-0.550937	-0.024986
C	2.392812	-2.901377	0.512704
C	3.164210	-1.775996	0.293919
C	-4.247339	-2.143383	1.303759
C	2.888010	1.675293	-0.776854
C	-4.686362	0.755401	-0.837948
C	2.173790	2.507729	0.266976
C	0.746241	4.394497	0.519818
C	1.608778	5.499458	1.078525
H	0.699583	0.447993	-0.338287
H	2.852061	-3.851935	0.749899
H	-5.151200	-2.099401	0.704815
H	-4.366841	-1.519366	2.186565
H	-4.085503	-3.172250	1.610757
H	3.743519	2.247999	-1.142913
H	2.237321	1.483905	-1.635537
H	-5.572596	0.976520	-1.426908
H	0.237373	3.841422	1.309860
H	-0.012655	4.797300	-0.147758
H	2.111807	6.051520	0.284952
H	0.972109	6.200481	1.618761
H	2.358848	5.127697	1.775674

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	1.703885
Cl2	C20	1.722246
F3	C17	1.337458
F4	C23	1.344164
F5	C23	1.347534
O6	C22	1.405722
O6	C18	1.350248
O7	C15	1.350841
O7	C23	1.377795
O8	C25	1.442188
O8	C24	1.317963
O9	C24	1.205556
N10	C15	1.343759
N10	N11	1.325630
N10	C21	1.446447
N11	C12	1.323779
C12	C13	1.462705
C12	C14	1.404546
C13	C16	1.395143
C13	C17	1.384896
C14	C15	1.372632
C16	H27	1.080736
C16	C18	1.386499
C17	C19	1.379887
C18	C20	1.396146
C19	C20	1.381812
C19	H28	1.082004
C21	H29	1.085188
C21	H31	1.085820
C21	H30	1.087669
C22	C24	1.514147
C22	H32	1.092651
C22	H33	1.094240
C23	H34	1.086820
C25	C26	1.508994
C25	H36	1.088040
C25	H35	1.090415
C26	H38	1.090246
C26	H39	1.089416
C26	H37	1.089756

Solvation input


CPCM Dielectric	-0.04131066Eh
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	-2209.92058706	Eh
Nuclear Repulsion	2785.56316333	Eh
Electronic Energy	-4995.48375040	Eh
One Electron Energy	-8583.64589238	Eh
Two Electron Energy	3588.16214198	Eh
Potential Energy	-4413.62835690	Eh
Kinetic Energy	2203.70776983	Eh
Virial Ratio	2.00281926
Dispersion correction	-0.019682141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48688	-2.32865	-2.81553
y	23.77271	-22.11588	1.65683
z	8.33392	-9.60278	-1.26885
μ [Debye]			8.90802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92058706	Eh
Final Single Point Energy	-2209.9402692
CPCM Dielectric	-0.04131066	Eh
Nuclear Repulsion	2785.56316333	Eh
Dispersion correction	-0.019682141	Eh

Report data

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