Flufenoxuron_CONF32_water

Title:	Flufenoxuron_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343611
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_CONF32_water
Cl	3.594927	-1.194859	2.108243
F	-1.357159	-2.920653	-0.161693
F	7.265241	2.740661	-0.364259
F	7.872270	1.661091	1.392748
F	8.645024	1.106083	-0.536207
F	-6.061592	3.100364	0.004940
F	-6.608572	-1.505332	0.543849
O	3.169038	-1.928583	-0.722735
O	-2.851841	-1.240583	-2.085469
O	-4.095537	1.117330	1.075509
N	-2.105182	-0.259595	-0.182331
N	-4.349874	-0.132067	-0.815614
C	1.891612	-1.453428	-0.591631
C	4.216029	-1.079751	-0.511446
C	-0.766032	-0.658061	-0.351879
C	6.395483	0.578835	-0.092773
C	0.901141	-2.416265	-0.454431
C	1.575482	-0.103152	-0.611529
C	-0.405279	-1.999374	-0.329810
C	0.247111	0.277040	-0.497658
C	4.541079	-0.659360	0.773299
C	4.992235	-0.673691	-1.584353
C	5.626725	0.172149	0.987534
C	6.085033	0.149001	-1.377875
C	7.545614	1.517105	0.106359
C	-6.287013	0.788991	0.255623
C	-3.051710	-0.584657	-1.079678
C	-4.805527	0.615892	0.225715
C	-6.864385	2.048922	0.182283
C	-7.145017	-0.286003	0.436864
C	-8.226094	2.246406	0.262529
C	-8.511880	-0.138611	0.536708
C	-9.042551	1.139362	0.444017
H	1.146003	-3.470426	-0.426996
H	2.336748	0.656524	-0.727307
H	-0.007574	1.328299	-0.521535
H	4.738828	-1.009538	-2.581059
H	5.856296	0.487829	1.995573
H	6.678793	0.455309	-2.228852
H	-2.334840	0.383354	0.565908
H	-5.028372	-0.434860	-1.504341
H	-8.638337	3.243140	0.185713
H	-9.145294	-1.001629	0.688785
H	-10.112502	1.275893	0.515783

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	1.721638
F2	C19	1.335325
F3	C25	1.340589
F4	C25	1.335003
F5	C25	1.338108
F6	C29	1.334712
F7	C30	1.336406
O8	C14	1.364313
O8	C13	1.369225
O9	C27	1.217293
O10	C28	1.215597
N11	C15	1.407425
N11	C27	1.344177
N11	H40	1.012911
N12	C28	1.360672
N12	H41	1.013108
N12	C27	1.399928
C13	C18	1.386932
C13	C17	1.388132
C14	C21	1.390308
C14	C22	1.385103
C15	C19	1.389155
C15	C20	1.386407
C16	C24	1.390188
C16	C25	1.497600
C16	C23	1.386883
C17	H34	1.082574
C17	C19	1.376976
C18	H35	1.081683
C18	C20	1.386392
C20	H36	1.081933
C21	C23	1.384172
C22	C24	1.383352
C22	H37	1.081865
C23	H38	1.080971
C24	H39	1.081914
C26	C28	1.491864
C26	C29	1.387863
C26	C30	1.387311
C29	C31	1.378293
C30	C32	1.378408
C31	C33	1.387475
C31	H42	1.081353
C32	H43	1.081268
C32	C33	1.386874
C33	H44	1.081012

Solvation input


CPCM Dielectric	-0.04644578Eh
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	-2201.56757337	Eh
Nuclear Repulsion	3312.43092958	Eh
Electronic Energy	-5513.99850295	Eh
One Electron Energy	-9616.70059689	Eh
Two Electron Energy	4102.70209394	Eh
Potential Energy	-4396.04791733	Eh
Kinetic Energy	2194.48034397	Eh
Virial Ratio	2.00322957
Dispersion correction	-0.021524840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66857	25.69391	-1.97466
y	-0.46890	1.45513	0.98623
z	-7.50959	7.22743	-0.28216
μ [Debye]			5.65603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56757337	Eh
Final Single Point Energy	-2201.58909821
CPCM Dielectric	-0.04644578	Eh
Nuclear Repulsion	3312.43092958	Eh
Dispersion correction	-0.021524840	Eh

Report data

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