Flufenoxuron_CONF29_water

Title:	Flufenoxuron_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343613
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF29_water
Cl	3.604596	0.623046	-2.394609
F	-1.305662	-2.256670	-2.005000
F	8.557095	0.501242	1.317442
F	7.973942	2.134850	0.045440
F	7.183602	1.986867	2.037478
F	-6.363675	1.687626	-1.685038
F	-6.288405	-0.304625	2.540138
O	3.202195	-1.858562	-0.851892
O	-2.912853	-2.508438	0.371769
O	-4.069865	1.445822	0.086629
N	-2.115381	-0.432919	-0.085383
N	-4.386895	-0.801918	0.300570
C	1.911023	-1.468796	-0.615610
C	4.223821	-1.076063	-0.397766
C	-0.770059	-0.814623	-0.232903
C	6.375025	0.446009	0.458129
C	0.942094	-2.064909	-1.412085
C	1.560952	-0.552566	0.364586
C	-0.375699	-1.720370	-1.210712
C	0.222117	-0.242844	0.548826
C	4.542299	0.114689	-1.042429
C	4.982620	-1.497464	0.680990
C	5.615676	0.879334	-0.619518
C	6.059977	-0.741673	1.107773
C	7.523218	1.268889	0.957087
C	-6.274147	0.684786	0.422090
C	-3.086023	-1.316235	0.204534
C	-4.804116	0.491359	0.258812
C	-7.000507	1.339683	-0.564038
C	-6.964016	0.315934	1.567811
C	-8.344071	1.616375	-0.437900
C	-8.305122	0.582604	1.746586
C	-8.986937	1.236217	0.731436
H	1.212068	-2.768596	-2.189334
H	2.305848	-0.086708	0.995741
H	-0.056537	0.465913	1.317381
H	4.731042	-2.424186	1.179486
H	5.848058	1.797988	-1.140335
H	6.642286	-1.089610	1.950249
H	-2.346746	0.552884	-0.120388
H	-5.088395	-1.517875	0.444842
H	-8.874349	2.118745	-1.235243
H	-8.802462	0.288921	2.660800
H	-10.038899	1.453416	0.853039

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	C21	1.722238
F2	C19	1.335418
F3	C25	1.337176
F4	C25	1.335717
F5	C25	1.340924
F6	C29	1.335388
F7	C30	1.336774
O8	C13	1.369260
O8	C14	1.364645
O9	C27	1.216266
O10	C28	1.216458
N11	C27	1.344041
N11	C15	1.406183
N11	H40	1.013194
N12	C28	1.359552
N12	H41	1.012675
N12	C27	1.402146
C13	C18	1.386655
C13	C17	1.388721
C14	C22	1.384583
C14	C21	1.391010
C15	C19	1.389967
C15	C20	1.386523
C16	C25	1.498145
C16	C23	1.387698
C16	C24	1.389921
C17	H34	1.082671
C17	C19	1.376894
C18	C20	1.386489
C18	H35	1.081781
C20	H36	1.081971
C21	C23	1.384079
C22	C24	1.383496
C22	H37	1.081944
C23	H38	1.081285
C24	H39	1.081624
C26	C28	1.491665
C26	C29	1.388862
C26	C30	1.387317
C29	C31	1.377546
C30	C32	1.378999
C31	H42	1.081354
C31	C33	1.387495
C32	C33	1.386583
C32	H43	1.081381
C33	H44	1.081012

Solvation input


CPCM Dielectric	-0.04618727Eh
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	-2201.56772605	Eh
Nuclear Repulsion	3309.08471806	Eh
Electronic Energy	-5510.65244411	Eh
One Electron Energy	-9610.00110445	Eh
Two Electron Energy	4099.34866034	Eh
Potential Energy	-4396.03942732	Eh
Kinetic Energy	2194.47170127	Eh
Virial Ratio	2.00323359
Dispersion correction	-0.021441491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.65347	25.66071	-1.99276
y	-5.47885	6.09087	0.61202
z	5.62326	-4.61910	1.00416
μ [Debye]			5.88139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56772605	Eh
Final Single Point Energy	-2201.58916755
CPCM Dielectric	-0.04618727	Eh
Nuclear Repulsion	3309.08471806	Eh
Dispersion correction	-0.021441491	Eh

Report data

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