Flupyradifurone_CONF7_water

Title:	Flupyradifurone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352788
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11ClF2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyradifurone_CONF7_water
Cl	5.027936	-2.158417	-0.284563
F	-1.282740	3.629995	0.699889
F	-1.537896	3.984112	-1.444415
O	-3.222290	-2.000884	0.535477
O	-4.698047	-1.850307	-1.128068
N	-1.013394	0.808494	0.217301
N	3.542617	-0.611013	1.188923
C	0.026199	0.681820	1.217191
C	-1.978404	-0.109098	0.084768
C	-0.864894	1.842404	-0.784748
C	-2.111541	-1.272156	1.023943
C	1.254766	-0.050298	0.739620
C	-2.968670	-0.199449	-0.842512
C	-1.707054	3.055522	-0.462276
C	-3.735304	-1.377356	-0.562300
C	1.297416	-0.819146	-0.416131
C	2.416180	0.020415	1.497084
C	2.466272	-1.480533	-0.754517
C	3.548292	-1.336628	0.095531
H	-0.376791	0.185421	2.101378
H	0.308282	1.679189	1.554737
H	0.185528	2.132670	-0.851096
H	-1.152852	1.461801	-1.766287
H	-1.223971	-1.909660	1.022868
H	-2.306644	-0.951828	2.050185
H	-3.189435	0.471705	-1.656715
H	-2.771314	2.838386	-0.364765
H	0.435063	-0.914372	-1.064069
H	2.439616	0.616509	2.402634
H	2.526548	-2.084841	-1.648085

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	C19	1.734692
F2	C14	1.364071
F3	C14	1.362164
O4	C11	1.415418
O4	C15	1.362749
O5	C15	1.212704
N6	C10	1.447454
N6	C9	1.338202
N6	C8	1.447957
N7	C19	1.312271
N7	C17	1.327601
C8	C12	1.507796
C8	H21	1.090070
C8	H20	1.091146
C9	C13	1.359646
C9	C11	1.500826
C10	H22	1.091807
C10	C14	1.511581
C10	H23	1.091420
C11	H24	1.092791
C11	H25	1.092633
C12	C17	1.388393
C12	C16	1.388779
C13	C15	1.433078
C13	H26	1.078013
C14	H27	1.090553
C16	C18	1.384977
C16	H28	1.082841
C17	H29	1.084388
C18	H30	1.080410
C18	C19	1.383495

Solvation input


CPCM Dielectric	-0.05937953Eh
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	-1383.88160469	Eh
Nuclear Repulsion	1532.91338960	Eh
Electronic Energy	-2916.79499429	Eh
One Electron Energy	-4942.05069238	Eh
Two Electron Energy	2025.25569809	Eh
Potential Energy	-2763.44940060	Eh
Kinetic Energy	1379.56779591	Eh
Virial Ratio	2.00312693
Dispersion correction	-0.014537538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.04502	10.44208	1.39706
y	-0.91367	2.61024	1.69657
z	2.79567	-1.96780	0.82787
μ [Debye]			5.96943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88160469	Eh
Final Single Point Energy	-1383.89614222
CPCM Dielectric	-0.05937953	Eh
Nuclear Repulsion	1532.9133896	Eh
Dispersion correction	-0.014537538	Eh

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