Flufenoxuron_CONF6_octanol

Title:	Flufenoxuron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343622
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_CONF6_octanol
Cl	5.360963	-2.860055	1.312684
F	-0.716641	-0.685300	-1.381021
F	7.134511	0.813316	-2.785932
F	7.369042	2.398808	-1.357391
F	8.477103	0.570287	-1.124852
F	-5.995485	2.163974	-2.078483
F	-7.046015	-1.181068	1.008274
O	3.046763	-1.184890	1.448376
O	-3.162899	0.417637	2.716615
O	-4.274769	-0.011533	-1.234481
N	-2.344136	-0.088323	0.643584
N	-4.587052	0.431880	0.975768
C	1.732017	-0.860162	1.239004
C	4.024503	-0.595936	0.729075
C	-0.999391	-0.330722	0.924246
C	6.165722	0.499646	-0.670523
C	1.170725	-0.912650	-0.029319
C	0.952440	-0.553308	2.336790
C	-0.169984	-0.640219	-0.155533
C	-0.403290	-0.299105	2.183169
C	5.220037	-1.299446	0.595150
C	3.915938	0.667517	0.162391
C	6.287361	-0.758580	-0.096959
C	4.978643	1.208428	-0.537918
C	7.288054	1.069325	-1.477862
C	-6.467762	0.490211	-0.520159
C	-3.307090	0.253391	1.522965
C	-5.008262	0.272788	-0.308058
C	-6.908537	1.421700	-1.451738
C	-7.441944	-0.259525	0.124988
C	-8.243676	1.621598	-1.728465
C	-8.788534	-0.106499	-0.129350
C	-9.178366	0.844021	-1.060674
H	1.753161	-1.165216	-0.906960
H	1.393089	-0.519108	3.324387
H	-0.984874	-0.069561	3.059781
H	3.004431	1.240556	0.269658
H	7.199718	-1.332797	-0.185637
H	4.863288	2.192321	-0.972426
H	-2.639886	-0.170440	-0.325714
H	-5.267848	0.724773	1.665790
H	-8.544499	2.367718	-2.451458
H	-9.514860	-0.720155	0.386180
H	-10.230135	0.981618	-1.271116

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	1.723431
F2	C19	1.342642
F3	C25	1.341702
F4	C25	1.337385
F5	C25	1.336971
F6	C29	1.333208
F7	C30	1.336486
O8	C14	1.349161
O8	C13	1.370344
O9	C27	1.213494
O10	C28	1.215364
N11	C15	1.394944
N11	C27	1.348095
N11	H40	1.016735
N12	C28	1.360492
N12	H41	1.012620
N12	C27	1.403419
C13	C18	1.380954
C13	C17	1.387965
C14	C21	1.393615
C14	C22	1.388967
C15	C20	1.393278
C15	C19	1.396290
C16	C24	1.388925
C16	C25	1.495313
C16	C23	1.388130
C17	H34	1.083178
C17	C19	1.373917
C18	C20	1.387884
C18	H35	1.081984
C20	H36	1.076745
C21	C23	1.382292
C22	C24	1.382881
C22	H37	1.082000
C23	H38	1.081658
C24	H39	1.081734
C26	C28	1.490772
C26	C29	1.389170
C26	C30	1.388290
C29	C31	1.378090
C30	C32	1.378916
C31	C33	1.387161
C31	H42	1.081623
C32	H43	1.081617
C32	C33	1.386658
C33	H44	1.081405

Solvation input


CPCM Dielectric	-0.03324763Eh
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	-2201.58137209	Eh
Nuclear Repulsion	3275.34455733	Eh
Electronic Energy	-5476.92592942	Eh
One Electron Energy	-9541.77751569	Eh
Two Electron Energy	4064.85158627	Eh
Potential Energy	-4396.06862602	Eh
Kinetic Energy	2194.48725393	Eh
Virial Ratio	2.00323270
Dispersion correction	-0.020594399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.61425	30.19385	-3.42040
y	3.41131	-2.55209	0.85922
z	7.93244	-7.95911	-0.02667
μ [Debye]			8.96434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.58137209	Eh
Final Single Point Energy	-2201.60196648
CPCM Dielectric	-0.03324763	Eh
Nuclear Repulsion	3275.34455733	Eh
Dispersion correction	-0.020594399	Eh

Report data

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