Flufenoxuron_CONF20_octanol

Title:	Flufenoxuron_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343635
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_CONF20_octanol
Cl	5.246217	-3.186696	-0.649586
F	-0.541257	0.561821	-1.692692
F	7.532583	2.443304	0.770847
F	8.602395	0.796147	-0.104349
F	7.422336	2.090902	-1.346916
F	-7.128264	-0.832011	1.953391
F	-6.251469	1.756057	-1.833783
O	2.954299	-1.848434	0.410254
O	-2.208324	1.770885	0.389250
O	-4.999871	-1.246587	0.033359
N	-2.409542	-0.468568	0.073570
N	-4.285318	0.912085	0.189273
C	1.657086	-1.423518	0.333952
C	3.992210	-0.994021	0.285844
C	-1.039310	-0.759379	0.179443
C	6.258330	0.602438	0.044825
C	1.227949	-0.555791	-0.660972
C	0.763653	-1.965035	1.243276
C	-0.114195	-0.243672	-0.718746
C	-0.576304	-1.627777	1.157761
C	5.186054	-1.524301	-0.199831
C	3.947200	0.342293	0.660416
C	6.315711	-0.736389	-0.317287
C	5.072638	1.136857	0.532935
C	7.454316	1.479363	-0.152706
C	-6.639979	0.446205	0.062781
C	-2.890307	0.780357	0.227768
C	-5.235859	-0.056297	0.087467
C	-7.562754	-0.016146	0.992017
C	-7.113902	1.307176	-0.916586
C	-8.889507	0.355096	0.970322
C	-8.435458	1.694295	-0.989435
C	-9.316821	1.211248	-0.034195
H	1.907771	-0.145574	-1.397696
H	1.110868	-2.643709	2.010680
H	-1.281136	-2.042873	1.866602
H	3.036377	0.769646	1.058975
H	7.227004	-1.177879	-0.697580
H	5.007295	2.175502	0.827616
H	-3.066674	-1.240696	0.068422
H	-4.596621	1.867775	0.310117
H	-9.572692	-0.017161	1.721914
H	-8.767412	2.354666	-1.779077
H	-10.356446	1.506192	-0.073522

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	1.723211
F2	C19	1.334081
F3	C25	1.337258
F4	C25	1.336865
F5	C25	1.342066
F6	C29	1.333663
F7	C30	1.336613
O8	C14	1.350096
O8	C13	1.367164
O9	C27	1.213393
O10	C28	1.214664
N11	H40	1.013918
N11	C15	1.404748
N11	C27	1.347118
N12	C27	1.401745
N12	H41	1.012352
N12	C28	1.360756
C13	C18	1.385039
C13	C17	1.388158
C14	C21	1.393679
C14	C22	1.388548
C15	C20	1.387658
C15	C19	1.388717
C16	C24	1.389144
C16	C25	1.496128
C16	C23	1.388119
C17	C19	1.379169
C17	H34	1.083143
C18	H35	1.081696
C18	C20	1.384392
C20	H36	1.082381
C21	C23	1.382290
C22	C24	1.383544
C22	H37	1.082164
C23	H38	1.081661
C24	H39	1.081615
C26	C30	1.387456
C26	C28	1.491533
C26	C29	1.388799
C29	C31	1.377884
C30	C32	1.379014
C31	H42	1.081761
C31	C33	1.387317
C32	C33	1.386585
C32	H43	1.081581
C33	H44	1.081369

Solvation input


CPCM Dielectric	-0.03798144Eh
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	-2201.58021870	Eh
Nuclear Repulsion	3278.18157212	Eh
Electronic Energy	-5479.76179082	Eh
One Electron Energy	-9547.89578404	Eh
Two Electron Energy	4068.13399323	Eh
Potential Energy	-4396.07923935	Eh
Kinetic Energy	2194.49902065	Eh
Virial Ratio	2.00322679
Dispersion correction	-0.020774505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.19850	30.90590	-3.29260
y	-0.71077	0.97365	0.26288
z	6.72885	-5.97804	0.75081
μ [Debye]			8.60992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.5802187	Eh
Final Single Point Energy	-2201.6009932
CPCM Dielectric	-0.03798144	Eh
Nuclear Repulsion	3278.18157212	Eh
Dispersion correction	-0.020774505	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License