Flufenoxuron_CONF28_octanol

Title:	Flufenoxuron_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343631
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_CONF28_octanol
Cl	3.626145	-0.978942	2.232057
F	-1.282515	-3.234130	-0.071831
F	6.930147	2.911855	-0.324934
F	7.978689	1.683662	1.092176
F	8.369991	1.470830	-1.012504
F	-5.589896	2.202971	1.384317
F	-7.046899	-0.795817	-1.879965
O	3.217981	-2.075626	-0.478842
O	-2.548051	-1.213387	1.741201
O	-4.343524	0.462703	-1.586816
N	-2.141888	-0.623592	-0.410869
N	-4.246519	-0.324671	0.551337
C	1.921053	-1.651381	-0.443222
C	4.218416	-1.157290	-0.391037
C	-0.777592	-0.965500	-0.392027
C	6.312908	0.650091	-0.211253
C	0.967754	-2.641471	-0.242507
C	1.546103	-0.327436	-0.620265
C	-0.361488	-2.281661	-0.233133
C	0.199692	-0.000791	-0.580778
C	4.534137	-0.567869	0.829439
C	4.957957	-0.839619	-1.517060
C	5.576745	0.335404	0.922962
C	6.006828	0.060601	-1.430741
C	7.402076	1.674183	-0.114240
C	-6.274683	0.675214	-0.240291
C	-2.918209	-0.753944	0.680094
C	-4.863318	0.267075	-0.507529
C	-6.592329	1.646819	0.696880
C	-7.324794	0.142782	-0.973938
C	-7.885651	2.067693	0.923840
C	-8.634493	0.527322	-0.781282
C	-8.903158	1.494222	0.176157
H	1.258391	-3.675725	-0.106685
H	2.275550	0.454431	-0.783965
H	-0.100704	1.031390	-0.706963
H	4.710844	-1.303639	-2.463090
H	5.801762	0.782078	1.881992
H	6.568915	0.294250	-2.324631
H	-2.525441	-0.179474	-1.236710
H	-4.795117	-0.478379	1.388624
H	-8.091426	2.829056	1.663633
H	-9.426539	0.078850	-1.365356
H	-9.924904	1.808361	0.340315

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	1.720688
F2	C19	1.334731
F3	C25	1.341246
F4	C25	1.337166
F5	C25	1.336073
F6	C29	1.336692
F7	C30	1.333821
O8	C14	1.360853
O8	C13	1.365018
O9	C27	1.214106
O10	C28	1.213803
N11	H40	1.013098
N11	C15	1.406613
N11	C27	1.345313
N12	C27	1.401878
N12	H41	1.012737
N12	C28	1.360809
C13	C18	1.387358
C13	C17	1.389008
C14	C21	1.391639
C14	C22	1.384111
C15	C19	1.389485
C15	C20	1.386137
C16	C25	1.498153
C16	C23	1.388311
C16	C24	1.388645
C17	H34	1.082866
C17	C19	1.377111
C18	C20	1.386030
C18	H35	1.081761
C20	H36	1.082385
C21	C23	1.382635
C22	H37	1.082290
C22	C24	1.384911
C23	H38	1.081614
C24	H39	1.081468
C26	C30	1.387247
C26	C28	1.493300
C26	C29	1.386797
C29	C31	1.378886
C30	C32	1.378513
C31	H42	1.081347
C31	C33	1.386802
C32	C33	1.386999
C32	H43	1.081483
C33	H44	1.081479

Solvation input


CPCM Dielectric	-0.03894580Eh
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	-2201.57955802	Eh
Nuclear Repulsion	3314.90012703	Eh
Electronic Energy	-5516.47968505	Eh
One Electron Energy	-9621.63207947	Eh
Two Electron Energy	4105.15239442	Eh
Potential Energy	-4396.07947297	Eh
Kinetic Energy	2194.49991495	Eh
Virial Ratio	2.00322608
Dispersion correction	-0.021520412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.08810	25.20266	-1.88544
y	-0.90251	1.97185	1.06934
z	-5.75347	4.93841	-0.81506
μ [Debye]			5.88616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57955802	Eh
Final Single Point Energy	-2201.60107843
CPCM Dielectric	-0.0389458	Eh
Nuclear Repulsion	3314.90012703	Eh
Dispersion correction	-0.021520412	Eh

Report data

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