Flufenoxuron_CONF31_octanol

Title:	Flufenoxuron_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343629
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_CONF31_octanol
Cl	3.439926	-1.808837	1.475239
F	-1.313151	-2.711900	-1.461855
F	7.835613	2.414687	0.119034
F	7.330187	1.647625	2.064768
F	8.621855	0.523484	0.767709
F	-6.856858	-1.198014	-0.981579
F	-5.838502	2.766221	1.256807
O	3.191168	-1.498370	-1.456460
O	-2.508839	-1.713206	0.988511
O	-4.337583	1.401312	-1.024659
N	-2.151051	-0.197886	-0.661290
N	-4.232154	-0.391073	0.382097
C	1.897779	-1.121846	-1.230276
C	4.204512	-0.784420	-0.897602
C	-0.791609	-0.511241	-0.836663
C	6.343698	0.596963	0.201913
C	0.937729	-2.104557	-1.428391
C	1.533913	0.162958	-0.855850
C	-0.386865	-1.776726	-1.243223
C	0.192778	0.448306	-0.650945
C	4.451234	-0.844539	0.471199
C	5.037405	-0.034398	-1.710300
C	5.516755	-0.156911	1.023940
C	6.111399	0.648902	-1.166396
C	7.529270	1.299560	0.789398
C	-6.305863	0.778478	0.128688
C	-2.902429	-0.819827	0.267385
C	-4.864892	0.637595	-0.242903
C	-7.262685	-0.140011	-0.273308
C	-6.748464	1.878758	0.847118
C	-8.602834	0.008556	0.016290
C	-8.075564	2.067835	1.168870
C	-8.997047	1.121640	0.743630
H	1.218317	-3.106242	-1.729042
H	2.271367	0.941165	-0.710132
H	-0.096873	1.444338	-0.341607
H	4.845194	0.005442	-2.774534
H	5.688952	-0.221967	2.089929
H	6.751338	1.223550	-1.822088
H	-2.533968	0.606945	-1.143280
H	-4.763813	-0.919612	1.063023
H	-9.320493	-0.727023	-0.321161
H	-8.381714	2.933316	1.740844
H	-10.042940	1.254019	0.984510

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	1.720672
F2	C19	1.334300
F3	C25	1.336691
F4	C25	1.336919
F5	C25	1.340338
F6	C29	1.336306
F7	C30	1.335465
O8	C14	1.359747
O8	C13	1.365937
O9	C27	1.213698
O10	C28	1.213450
N11	C15	1.406069
N11	C27	1.346780
N11	H40	1.013258
N12	C27	1.401841
N12	H41	1.012756
N12	C28	1.359831
C13	C17	1.388044
C13	C18	1.386836
C14	C21	1.392157
C14	C22	1.384457
C15	C19	1.389446
C15	C20	1.387170
C16	C25	1.498120
C16	C24	1.388859
C16	C23	1.388484
C17	H34	1.082817
C17	C19	1.377066
C18	H35	1.081979
C18	C20	1.386381
C20	H36	1.082436
C21	C23	1.383362
C22	H37	1.082186
C22	C24	1.384266
C23	H38	1.081766
C24	H39	1.081515
C26	C30	1.386598
C26	C28	1.494766
C26	C29	1.385904
C29	C31	1.379108
C30	C32	1.378575
C31	C33	1.386861
C31	H42	1.081658
C32	H43	1.081637
C32	C33	1.387532
C33	H44	1.081406

Solvation input


CPCM Dielectric	-0.03867775Eh
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	-2201.57924721	Eh
Nuclear Repulsion	3316.24384686	Eh
Electronic Energy	-5517.82309408	Eh
One Electron Energy	-9624.37506920	Eh
Two Electron Energy	4106.55197513	Eh
Potential Energy	-4396.07423204	Eh
Kinetic Energy	2194.49498482	Eh
Virial Ratio	2.00322820
Dispersion correction	-0.021551000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32222	25.34680	-1.97542
y	2.54544	-1.33883	1.20661
z	-6.39415	6.04473	-0.34942
μ [Debye]			5.95035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57924721	Eh
Final Single Point Energy	-2201.60079821
CPCM Dielectric	-0.03867775	Eh
Nuclear Repulsion	3316.24384686	Eh
Dispersion correction	-0.021551000	Eh

Report data

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