Flufenoxuron_CONF33_water

Title:	Flufenoxuron_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343610
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_CONF33_water
Cl	5.257478	-3.030382	0.702297
F	-1.346755	-2.026490	-2.108575
F	7.557216	2.640313	-0.462694
F	7.338060	2.280022	1.643273
F	8.590312	0.996313	0.460136
F	-7.097548	-1.380293	1.365891
F	-6.069090	2.787333	-0.485880
O	3.022469	-1.690709	-0.490970
O	-2.666026	0.460451	-2.124879
O	-4.572255	-0.114921	1.477631
N	-2.370930	-0.443749	-0.061471
N	-4.444029	0.384822	-0.739805
C	1.714553	-1.296250	-0.384312
C	4.036649	-0.826487	-0.248320
C	-0.997532	-0.702114	-0.198442
C	6.258528	0.788610	0.184037
C	0.842678	-1.785716	-1.343456
C	1.254977	-0.520743	0.670363
C	-0.500911	-1.500416	-1.219903
C	-0.094590	-0.220755	0.741764
C	5.201545	-1.355780	0.300834
C	3.991086	0.522369	-0.573938
C	6.311592	-0.558504	0.513149
C	5.095206	1.325909	-0.353477
C	7.436383	1.671682	0.451795
C	-6.527444	0.682868	0.428806
C	-3.094806	0.145455	-1.031056
C	-5.091906	0.285197	0.452691
C	-7.491081	-0.179862	0.938905
C	-6.972157	1.921682	-0.014751
C	-8.828677	0.145649	0.992687
C	-8.297470	2.298329	0.032085
C	-9.221189	1.395468	0.536391
H	1.197002	-2.405690	-2.157071
H	1.928488	-0.151713	1.432381
H	-0.462187	0.388976	1.556895
H	3.098975	0.949983	-1.012156
H	7.202077	-1.001069	0.938404
H	5.033037	2.372435	-0.618598
H	-2.791381	-0.551088	0.854866
H	-4.965763	0.724671	-1.537884
H	-9.547070	-0.562828	1.381757
H	-8.598753	3.277009	-0.315100
H	-10.265805	1.670761	0.576095

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	1.722961
F2	C19	1.334895
F3	C25	1.337586
F4	C25	1.341404
F5	C25	1.337066
F6	C29	1.333499
F7	C30	1.336729
O8	C13	1.370262
O8	C14	1.354371
O9	C27	1.216357
O10	C28	1.216813
N11	H40	1.013891
N11	C27	1.345828
N11	C15	1.404185
N12	C28	1.360778
N12	H41	1.012242
N12	C27	1.400902
C13	C17	1.385532
C13	C18	1.387429
C14	C21	1.392373
C14	C22	1.388350
C15	C19	1.388273
C15	C20	1.389604
C16	C25	1.496280
C16	C24	1.389579
C16	C23	1.387749
C17	H34	1.082535
C17	C19	1.379091
C18	C20	1.384349
C18	H35	1.081883
C20	H36	1.082284
C21	C23	1.383087
C22	H37	1.082012
C22	C24	1.383243
C23	H38	1.081512
C24	H39	1.081374
C26	C28	1.489793
C26	C30	1.388947
C26	C29	1.390360
C29	C31	1.377684
C30	C32	1.378590
C31	H42	1.081390
C31	C33	1.387198
C32	C33	1.386629
C32	H43	1.081260
C33	H44	1.081011

Solvation input


CPCM Dielectric	-0.04553061Eh
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	-2201.56783188	Eh
Nuclear Repulsion	3270.21012513	Eh
Electronic Energy	-5471.77795701	Eh
One Electron Energy	-9531.95305576	Eh
Two Electron Energy	4060.17509875	Eh
Potential Energy	-4396.04632452	Eh
Kinetic Energy	2194.47849264	Eh
Virial Ratio	2.00323053
Dispersion correction	-0.020714360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.48740	29.38913	-3.09827
y	3.54179	-2.45811	1.08369
z	-0.42020	1.01534	0.59514
μ [Debye]			8.47905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56783188	Eh
Final Single Point Energy	-2201.58854624
CPCM Dielectric	-0.04553061	Eh
Nuclear Repulsion	3270.21012513	Eh
Dispersion correction	-0.020714360	Eh

Report data

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