Flufenoxuron_CONF21_octanol

Title:	Flufenoxuron_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343634
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_CONF21_octanol
Cl	3.454668	1.390481	-2.102061
F	-0.137296	-0.217309	1.499606
F	7.307931	2.009752	1.399235
F	7.785605	0.075225	2.208139
F	8.590335	0.676487	0.310493
F	-6.027619	0.079022	2.694638
F	-6.877271	-0.008711	-1.889651
O	3.129797	-1.514264	-1.683317
O	-2.037653	1.477988	0.164343
O	-4.796648	-1.574723	-0.256282
N	-2.194274	-0.740815	-0.291789
N	-4.074703	0.520129	0.285377
C	1.841497	-1.290491	-1.292060
C	4.153720	-0.958144	-0.982165
C	-0.839892	-0.912226	-0.628824
C	6.304123	0.138820	0.381458
C	1.512065	-0.811185	-0.033408
C	0.851680	-1.598884	-2.215475
C	0.176680	-0.643036	0.274719
C	-0.474382	-1.398997	-1.878540
C	4.437596	0.399952	-1.093429
C	4.953727	-1.762046	-0.188874
C	5.508952	0.952187	-0.415449
C	6.033372	-1.219209	0.486724
C	7.493430	0.726455	1.078751
C	-6.413831	0.024243	0.394133
C	-2.692360	0.463307	0.049816
C	-5.020000	-0.440714	0.113210
C	-6.878875	0.251399	1.678982
C	-7.316136	0.194481	-0.644222
C	-8.178216	0.633459	1.940428
C	-8.622286	0.582628	-0.435955
C	-9.042972	0.797893	0.868842
H	2.259025	-0.582388	0.716272
H	1.118143	-1.974559	-3.194468
H	-1.248567	-1.619808	-2.602185
H	4.730147	-2.817774	-0.108018
H	5.710674	2.009878	-0.518502
H	6.647501	-1.866749	1.097586
H	-2.837492	-1.505853	-0.458774
H	-4.392671	1.443107	0.555810
H	-8.504853	0.796741	2.958665
H	-9.293417	0.715673	-1.273597
H	-10.064571	1.100468	1.053949

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	1.721811
F2	C19	1.334231
F3	C25	1.335654
F4	C25	1.336033
F5	C25	1.340119
F6	C29	1.336379
F7	C30	1.336033
O8	C13	1.364871
O8	C14	1.359890
O9	C27	1.212986
O10	C28	1.213419
N11	H40	1.013359
N11	C15	1.406174
N11	C27	1.347106
N12	H41	1.012979
N12	C27	1.403421
N12	C28	1.358840
C13	C18	1.388358
C13	C17	1.386530
C14	C22	1.384045
C14	C21	1.391902
C15	C20	1.390084
C15	C19	1.386460
C16	C25	1.498661
C16	C23	1.388857
C16	C24	1.388751
C17	C19	1.380750
C17	H34	1.082736
C18	H35	1.081925
C18	C20	1.382722
C20	H36	1.082489
C21	C23	1.382904
C22	C24	1.384463
C22	H37	1.082168
C23	H38	1.081676
C24	H39	1.081487
C26	C29	1.385172
C26	C28	1.495950
C26	C30	1.386116
C29	C31	1.379352
C30	C32	1.378427
C31	H42	1.081739
C31	C33	1.386773
C32	H43	1.081555
C32	C33	1.387736
C33	H44	1.081425

Solvation input


CPCM Dielectric	-0.03845212Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2201.57910559	Eh
Nuclear Repulsion	3325.77332836	Eh
Electronic Energy	-5527.35243394	Eh
One Electron Energy	-9643.53004236	Eh
Two Electron Energy	4116.17760842	Eh
Potential Energy	-4396.07795422	Eh
Kinetic Energy	2194.49884863	Eh
Virial Ratio	2.00322637
Dispersion correction	-0.021525109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.58645	27.31365	-2.27280
y	-8.31540	7.68233	-0.63307
z	-4.51221	4.45724	-0.05497
μ [Debye]			5.99854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57910559	Eh
Final Single Point Energy	-2201.60063069
CPCM Dielectric	-0.03845212	Eh
Nuclear Repulsion	3325.77332836	Eh
Dispersion correction	-0.021525109	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License