Flufenoxuron_CONF18_water

Title:	Flufenoxuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343620
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_CONF18_water
Cl	5.262912	-2.097747	-2.433823
F	-0.556316	1.239500	-1.265796
F	7.188910	2.612845	0.301145
F	7.410319	1.535454	2.145343
F	8.483757	0.900686	0.392064
F	-6.880783	0.585748	-2.047156
F	-6.402875	0.135524	2.572190
O	2.977827	-1.859426	-0.708100
O	-2.139074	1.291585	1.152369
O	-4.982793	-1.118151	-0.618294
N	-2.386552	-0.530599	-0.181009
N	-4.233138	0.670053	0.581275
C	1.670997	-1.478031	-0.536551
C	3.982114	-1.041384	-0.312109
C	-1.019325	-0.836735	-0.274323
C	6.162406	0.505599	0.441105
C	1.229577	-0.228450	-0.949365
C	0.793668	-2.411044	-0.010530
C	-0.111431	0.062026	-0.819861
C	-0.544943	-2.079858	0.119906
C	5.162914	-1.078034	-1.048662
C	3.901676	-0.223602	0.807019
C	6.252509	-0.312693	-0.675916
C	4.985907	0.549019	1.179330
C	7.312549	1.381638	0.820690
C	-6.593815	0.363388	0.257198
C	-2.841685	0.505562	0.545815
C	-5.199279	-0.112332	0.030456
C	-7.409944	0.664137	-0.824188
C	-7.162360	0.452021	1.518571
C	-8.722765	1.055857	-0.676881
C	-8.474603	0.825631	1.717528
C	-9.246572	1.129651	0.606023
H	1.900241	0.500286	-1.387986
H	1.151064	-3.383583	0.299172
H	-1.238194	-2.797788	0.537989
H	2.996121	-0.194582	1.398740
H	7.156247	-0.361629	-1.267924
H	4.898787	1.175320	2.056627
H	-3.059414	-1.189201	-0.557081
H	-4.529155	1.493772	1.091263
H	-9.321740	1.295924	-1.544660
H	-8.883294	0.873482	2.717519
H	-10.276683	1.428311	0.741451

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	1.722929
F2	C19	1.335375
F3	C25	1.342045
F4	C25	1.337133
F5	C25	1.336699
F6	C29	1.334843
F7	C30	1.336825
O8	C13	1.372114
O8	C14	1.354472
O9	C27	1.216307
O10	C28	1.216312
N11	H40	1.013869
N11	C15	1.404185
N11	C27	1.345009
N12	H41	1.013029
N12	C28	1.359763
N12	C27	1.401591
C13	C18	1.384528
C13	C17	1.388063
C14	C22	1.388411
C14	C21	1.392172
C15	C20	1.387735
C15	C19	1.389120
C16	C25	1.494777
C16	C24	1.389608
C16	C23	1.387608
C17	H34	1.083160
C17	C19	1.378205
C18	C20	1.385127
C18	H35	1.081425
C20	H36	1.082042
C21	C23	1.382716
C22	C24	1.382431
C22	H37	1.082130
C23	H38	1.081485
C24	H39	1.081431
C26	C29	1.387772
C26	C28	1.490789
C26	C30	1.386420
C29	C31	1.377913
C30	C32	1.378822
C31	H42	1.081408
C31	C33	1.387682
C32	H43	1.081342
C32	C33	1.387014
C33	H44	1.081049

Solvation input


CPCM Dielectric	-0.04532910Eh
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	-2201.56813803	Eh
Nuclear Repulsion	3285.18770914	Eh
Electronic Energy	-5486.75584717	Eh
One Electron Energy	-9561.99936573	Eh
Two Electron Energy	4075.24351856	Eh
Potential Energy	-4396.06165503	Eh
Kinetic Energy	2194.49351699	Eh
Virial Ratio	2.00322381
Dispersion correction	-0.020886266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.69563	30.36840	-3.32723
y	-4.82610	4.63805	-0.18806
z	5.27240	-4.43447	0.83792
μ [Debye]			8.73430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56813803	Eh
Final Single Point Energy	-2201.5890243
CPCM Dielectric	-0.0453291	Eh
Nuclear Repulsion	3285.18770914	Eh
Dispersion correction	-0.020886266	Eh

Report data

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