Flufenoxuron_CONF19_water

Title:	Flufenoxuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343619
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_CONF19_water
Cl	3.260460	1.253444	-2.006913
F	-0.153605	-0.545415	1.644893
F	7.353405	0.736300	2.346614
F	8.616045	0.224931	0.687523
F	7.591902	2.115142	0.715368
F	-6.067037	2.190620	-0.752681
F	-6.812201	-1.876241	1.425013
O	3.132968	-1.677827	-1.578332
O	-1.921903	1.379483	0.526106
O	-4.793011	-1.369601	-0.531599
N	-2.180031	-0.742696	-0.241751
N	-4.009158	0.523375	0.461121
C	1.839332	-1.423893	-1.203048
C	4.149080	-1.050015	-0.920199
C	-0.829073	-0.955013	-0.564489
C	6.296560	0.181377	0.326190
C	1.505895	-1.057700	0.091333
C	0.861194	-1.586243	-2.173075
C	0.174382	-0.846998	0.386701
C	-0.460251	-1.342576	-1.847018
C	4.341738	0.321866	-1.044110
C	5.034230	-1.801231	-0.163743
C	5.411763	0.941885	-0.422211
C	6.110936	-1.190735	0.453101
C	7.462212	0.820769	1.014034
C	-6.384363	0.140279	0.325421
C	-2.626659	0.427770	0.247940
C	-4.994352	-0.312750	0.036809
C	-6.891158	1.355977	-0.113087
C	-7.273904	-0.709963	0.971718
C	-8.208306	1.722496	0.064219
C	-8.596342	-0.385039	1.179991
C	-9.055687	0.838245	0.713722
H	2.248588	-0.953336	0.872672
H	1.132641	-1.879055	-3.178206
H	-1.225962	-1.447377	-2.604714
H	4.880401	-2.868082	-0.070138
H	5.540973	2.008807	-0.537917
H	6.795028	-1.793761	1.035463
H	-2.861940	-1.428441	-0.545690
H	-4.282552	1.377732	0.930581
H	-8.563009	2.674685	-0.305163
H	-9.252049	-1.074062	1.694381
H	-10.092342	1.107128	0.860381

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	1.721624
F2	C19	1.334756
F3	C25	1.339680
F4	C25	1.339016
F5	C25	1.334699
F6	C29	1.335996
F7	C30	1.333736
O8	C13	1.370699
O8	C14	1.363734
O9	C27	1.216476
O10	C28	1.216783
N11	H40	1.013718
N11	C15	1.405107
N11	C27	1.345089
N12	H41	1.012454
N12	C27	1.402102
N12	C28	1.360056
C13	C18	1.387106
C13	C17	1.385893
C14	C22	1.385656
C14	C21	1.390873
C15	C20	1.389646
C15	C19	1.386850
C16	C23	1.386125
C16	C25	1.496895
C16	C24	1.390415
C17	H34	1.083040
C17	C19	1.380060
C18	H35	1.081532
C18	C20	1.382716
C20	H36	1.082312
C21	C23	1.384245
C22	C24	1.382931
C22	H37	1.081941
C23	H38	1.080928
C24	H39	1.082020
C26	C29	1.388183
C26	C30	1.389926
C26	C28	1.490189
C29	C31	1.378642
C30	C32	1.377605
C31	H42	1.081167
C31	C33	1.386293
C32	H43	1.081342
C32	C33	1.387382
C33	H44	1.080954

Solvation input


CPCM Dielectric	-0.04620086Eh
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	-2201.56715794	Eh
Nuclear Repulsion	3334.39579097	Eh
Electronic Energy	-5535.96294891	Eh
One Electron Energy	-9661.05351525	Eh
Two Electron Energy	4125.09056634	Eh
Potential Energy	-4396.06855715	Eh
Kinetic Energy	2194.50139921	Eh
Virial Ratio	2.00321976
Dispersion correction	-0.021544873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.00076	26.48930	-2.51146
y	-8.30923	7.67609	-0.63314
z	-4.60025	4.51482	-0.08542
μ [Debye]			6.58694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56715794	Eh
Final Single Point Energy	-2201.58870282
CPCM Dielectric	-0.04620086	Eh
Nuclear Repulsion	3334.39579097	Eh
Dispersion correction	-0.021544873	Eh

Report data

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