Flufenoxuron_CONF5_water

Title:	Flufenoxuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343606
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_CONF5_water
Cl	5.310226	-2.385943	1.972662
F	-1.478523	-2.392177	-0.753603
F	7.528447	1.862925	-2.049667
F	7.626666	2.441477	0.014962
F	8.660311	0.680745	-0.654252
F	-6.114773	2.366861	-1.499791
F	-7.191430	-1.449240	0.972353
O	2.980618	-1.659291	0.484299
O	-2.447556	2.024878	1.079871
O	-4.759078	-0.992664	-0.526914
N	-2.344511	-0.098058	0.243432
N	-4.363702	1.037060	0.427994
C	1.698155	-1.177491	0.394009
C	4.032789	-0.882015	0.140804
C	-0.977934	-0.368665	0.318593
C	6.315802	0.565247	-0.505405
C	0.754958	-2.007254	-0.188649
C	1.326365	0.043341	0.930265
C	-0.553640	-1.587765	-0.206736
C	-0.000406	0.445929	0.887449
C	5.242966	-1.145521	0.778789
C	3.977777	0.109733	-0.829138
C	6.381543	-0.431002	0.459809
C	5.113617	0.833271	-1.146388
C	7.531297	1.382083	-0.803068
C	-6.598630	0.457445	-0.244628
C	-2.972928	1.033371	0.611542
C	-5.160081	0.089276	-0.137415
C	-7.035239	1.577434	-0.938991
C	-7.578525	-0.366745	0.295283
C	-8.369954	1.888515	-1.087194
C	-8.924021	-0.092508	0.181572
C	-9.308865	1.043273	-0.515807
H	1.027830	-2.966075	-0.609989
H	2.056269	0.691635	1.397509
H	-0.259150	1.396952	1.321412
H	3.051808	0.320076	-1.347426
H	7.305540	-0.657502	0.974836
H	5.041146	1.601396	-1.904103
H	-2.939402	-0.828075	-0.139473
H	-4.803083	1.887012	0.763806
H	-8.667470	2.768145	-1.641141
H	-9.654498	-0.751389	0.630262
H	-10.360496	1.271424	-0.617978

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	1.722935
F2	C19	1.342219
F3	C25	1.336124
F4	C25	1.341858
F5	C25	1.337421
F6	C29	1.336020
F7	C30	1.334190
O8	C13	1.372951
O8	C14	1.352483
O9	C27	1.215909
O10	C28	1.217829
N11	C15	1.395138
N11	H40	1.016581
N11	C27	1.345565
N12	C27	1.402838
N12	H41	1.014024
N12	C28	1.360956
C13	C17	1.384781
C13	C18	1.384279
C14	C22	1.388300
C14	C21	1.393194
C15	C19	1.393629
C15	C20	1.393815
C16	C24	1.388505
C16	C25	1.494407
C16	C23	1.388694
C17	H34	1.082277
C17	C19	1.374310
C18	H35	1.082295
C18	C20	1.387167
C20	H36	1.076902
C21	C23	1.381537
C22	C24	1.383578
C22	H37	1.081797
C23	H38	1.081816
C24	H39	1.081388
C26	C29	1.388216
C26	C28	1.488780
C26	C30	1.389600
C29	C31	1.378477
C30	C32	1.377859
C31	C33	1.386532
C31	H42	1.081259
C32	H43	1.081223
C32	C33	1.387242
C33	H44	1.080935

Solvation input


CPCM Dielectric	-0.03950265Eh
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	-2201.56829810	Eh
Nuclear Repulsion	3268.32216237	Eh
Electronic Energy	-5469.89046048	Eh
One Electron Energy	-9527.85378327	Eh
Two Electron Energy	4057.96332280	Eh
Potential Energy	-4396.05360857	Eh
Kinetic Energy	2194.48531046	Eh
Virial Ratio	2.00322763
Dispersion correction	-0.020605237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.65955	29.25961	-3.39994
y	4.33733	-3.38279	0.95454
z	-0.05053	-0.37731	-0.42784
μ [Debye]			9.04172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.5682981	Eh
Final Single Point Energy	-2201.58890334
CPCM Dielectric	-0.03950265	Eh
Nuclear Repulsion	3268.32216237	Eh
Dispersion correction	-0.020605237	Eh

Report data

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