Flufenoxuron_CONF4_octanol

Title:	Flufenoxuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343624
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_CONF4_octanol
Cl	3.439594	1.174635	-2.224265
F	-0.315366	-0.253089	1.254625
F	8.375430	0.419732	1.324836
F	7.417013	2.301502	0.912028
F	6.862196	1.166565	2.651754
F	-5.377494	2.380184	1.394486
F	-7.009043	-1.732907	-0.087706
O	3.239634	-1.695869	-1.539901
O	-3.097136	-0.863034	-2.639716
O	-3.958843	-0.198354	1.343397
N	-2.176942	-0.898377	-0.550040
N	-4.417069	-0.371798	-0.880771
C	1.915078	-1.487337	-1.271618
C	4.173914	-1.011898	-0.827489
C	-0.832999	-1.128966	-0.858011
C	6.148921	0.343007	0.570857
C	1.470746	-0.949826	-0.073300
C	1.005679	-1.868556	-2.245013
C	0.115504	-0.779890	0.098160
C	-0.353280	-1.699962	-2.035541
C	4.388818	0.344114	-1.050478
C	4.953294	-1.685116	0.099799
C	5.371632	1.025569	-0.353108
C	5.943460	-1.013787	0.794279
C	7.201416	1.061972	1.358970
C	-6.150121	0.315715	0.634287
C	-3.178177	-0.734140	-1.435607
C	-4.738695	-0.117045	0.415069
C	-6.413245	1.571010	1.164643
C	-7.239226	-0.509000	0.397990
C	-7.691261	2.009312	1.435907
C	-8.535559	-0.120839	0.664569
C	-8.748947	1.147955	1.182086
H	2.144133	-0.657779	0.722944
H	1.354517	-2.299308	-3.174377
H	-1.036168	-2.015923	-2.807473
H	4.782154	-2.740413	0.268629
H	5.517583	2.079325	-0.545915
H	6.542849	-1.558358	1.512252
H	-2.405431	-0.703099	0.420753
H	-5.136124	-0.230569	-1.579600
H	-7.855733	3.000466	1.836749
H	-9.357862	-0.797554	0.475575
H	-9.758821	1.471283	1.394380

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	1.722953
F2	C19	1.341857
F3	C25	1.338636
F4	C25	1.335168
F5	C25	1.340634
F6	C29	1.334305
F7	C30	1.336725
O8	C13	1.367447
O8	C14	1.359495
O9	C27	1.213697
O10	C28	1.215143
N11	C15	1.397927
N11	H40	1.016258
N11	C27	1.346727
N12	H41	1.012595
N12	C27	1.404987
N12	C28	1.359244
C13	C17	1.386476
C13	C18	1.385580
C14	C22	1.385828
C14	C21	1.390926
C15	C20	1.393823
C15	C19	1.391321
C16	C23	1.387004
C16	C25	1.498592
C16	C24	1.390331
C17	C19	1.376575
C17	H34	1.082934
C18	H35	1.082106
C18	C20	1.385306
C20	H36	1.077983
C21	C23	1.384424
C22	C24	1.383262
C22	H37	1.082333
C23	H38	1.081147
C24	H39	1.082271
C26	C29	1.387904
C26	C28	1.492468
C26	C30	1.386413
C29	C31	1.378049
C30	C32	1.379207
C31	H42	1.081717
C31	C33	1.387466
C32	C33	1.386794
C32	H43	1.081593
C33	H44	1.081414

Solvation input


CPCM Dielectric	-0.03409835Eh
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	-2201.57988678	Eh
Nuclear Repulsion	3329.13707760	Eh
Electronic Energy	-5530.71696439	Eh
One Electron Energy	-9649.83768848	Eh
Two Electron Energy	4119.12072409	Eh
Potential Energy	-4396.06306345	Eh
Kinetic Energy	2194.48317667	Eh
Virial Ratio	2.00323389
Dispersion correction	-0.021383948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.25527	25.96261	-2.29266
y	-9.71937	9.52395	-0.19542
z	-5.20804	5.59387	0.38584
μ [Debye]			5.93026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57988678	Eh
Final Single Point Energy	-2201.60127073
CPCM Dielectric	-0.03409835	Eh
Nuclear Repulsion	3329.1370776	Eh
Dispersion correction	-0.021383948	Eh

Report data

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