Flufenoxuron_CONF30_water

Title:	Flufenoxuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343612
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_CONF30_water
Cl	3.400196	-1.836060	1.501711
F	-1.347655	-2.708059	-1.353693
F	7.687652	1.050834	2.070148
F	8.644646	0.970015	0.146940
F	7.320524	2.592625	0.618598
F	-6.760110	-1.411609	-0.533738
F	-5.932674	3.013313	0.697374
O	3.186938	-1.595178	-1.437410
O	-2.433076	-1.522812	1.118014
O	-4.364846	1.322234	-1.175849
N	-2.123402	-0.151059	-0.660600
N	-4.183316	-0.277958	0.437420
C	1.898544	-1.182196	-1.221142
C	4.207443	-0.879371	-0.883430
C	-0.769991	-0.493731	-0.837743
C	6.345260	0.501509	0.208985
C	0.917751	-2.152883	-1.365924
C	1.567557	0.126755	-0.905265
C	-0.397067	-1.784989	-1.188371
C	0.235065	0.452466	-0.704978
C	4.435349	-0.908726	0.487417
C	5.054449	-0.155138	-1.705056
C	5.501011	-0.218244	1.039368
C	6.126477	0.529363	-1.163211
C	7.498572	1.273657	0.768616
C	-6.296585	0.790936	0.081871
C	-2.852977	-0.697162	0.327711
C	-4.860762	0.646031	-0.296119
C	-7.207381	-0.245655	-0.058645
C	-6.789638	2.001526	0.547878
C	-8.543557	-0.110047	0.251864
C	-8.113902	2.183455	0.883647
C	-8.985168	1.115152	0.728225
H	1.173803	-3.173790	-1.618838
H	2.323926	0.893282	-0.803291
H	-0.029778	1.468227	-0.442904
H	4.873666	-0.137235	-2.771042
H	5.655372	-0.256981	2.108349
H	6.779099	1.087885	-1.820512
H	-2.518364	0.605977	-1.205045
H	-4.683216	-0.733629	1.191511
H	-9.222407	-0.941364	0.121379
H	-8.455795	3.137936	1.259378
H	-10.028167	1.240507	0.982915

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	1.720547
F2	C19	1.335293
F3	C25	1.333937
F4	C25	1.338718
F5	C25	1.339359
F6	C29	1.336119
F7	C30	1.334335
O8	C14	1.364076
O8	C13	1.370141
O9	C27	1.217618
O10	C28	1.215363
N11	C15	1.407311
N11	C27	1.344346
N11	H40	1.012679
N12	C27	1.399132
N12	H41	1.013010
N12	C28	1.360429
C13	C17	1.387498
C13	C18	1.386609
C14	C21	1.389973
C14	C22	1.384558
C15	C19	1.389014
C15	C20	1.386742
C16	C25	1.496505
C16	C24	1.389807
C16	C23	1.385762
C17	H34	1.082488
C17	C19	1.376814
C18	H35	1.081691
C18	C20	1.386267
C20	H36	1.081940
C21	C23	1.384576
C22	H37	1.081355
C22	C24	1.382527
C23	H38	1.080763
C24	H39	1.081622
C26	C28	1.491798
C26	C30	1.387729
C26	C29	1.387017
C29	C31	1.378467
C30	C32	1.378229
C31	C33	1.386742
C31	H42	1.081181
C32	H43	1.081249
C32	C33	1.387275
C33	H44	1.080938

Solvation input


CPCM Dielectric	-0.04683053Eh
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	-2201.56744737	Eh
Nuclear Repulsion	3320.89122401	Eh
Electronic Energy	-5522.45867138	Eh
One Electron Energy	-9633.83223298	Eh
Two Electron Energy	4111.37356160	Eh
Potential Energy	-4396.07722766	Eh
Kinetic Energy	2194.50978029	Eh
Virial Ratio	2.00321606
Dispersion correction	-0.021592442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.88971	24.89688	-1.99283
y	2.32501	-1.05690	1.26811
z	-6.33610	5.99781	-0.33830
μ [Debye]			6.06522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56744737	Eh
Final Single Point Energy	-2201.58903981
CPCM Dielectric	-0.04683053	Eh
Nuclear Repulsion	3320.89122401	Eh
Dispersion correction	-0.021592442	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License