Flucycloxuron_E_CONF75_water

Title:	Flucycloxuron_E_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343822
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_E_CONF75_water
Cl	-5.451641	-3.216990	-5.179161
F	5.630957	0.217320	3.506260
F	6.532730	0.359375	-1.073812
O	-4.333343	1.230256	-0.616229
O	2.565053	3.245963	2.063605
O	3.958155	-0.167696	0.191216
N	-4.461571	0.440544	0.499899
N	1.887397	1.477903	0.785450
N	4.098293	1.706732	1.478404
C	-4.817711	-1.724132	1.377367
C	-3.537821	-2.212039	2.014488
C	-4.460982	-1.316251	2.770568
C	-4.730092	-0.778148	0.241129
C	-4.916824	-1.349243	-1.112139
C	-4.186700	-2.478835	-1.475585
C	-5.825746	-0.814162	-2.023188
C	-4.338290	-3.053934	-2.727357
C	-5.999839	-1.390049	-3.271159
C	-5.247036	-2.502095	-3.615522
C	-3.643074	2.419053	-0.278961
C	-2.193714	2.172208	0.032070
C	-1.565323	2.833772	1.076918
C	-1.437504	1.284353	-0.729522
C	0.531633	1.768592	0.583656
C	-0.218633	2.646337	1.361173
C	-0.097913	1.084372	-0.458564
C	2.787506	2.209732	1.464749
C	6.034147	0.310152	1.207622
C	4.598743	0.578008	0.908859
C	6.502725	0.112512	2.499063
C	6.955555	0.170526	0.177816
C	7.815207	-0.205685	2.774865
C	8.281393	-0.130019	0.404117
C	8.699912	-0.320110	1.713335
H	-5.598252	-2.468661	1.269448
H	-2.610785	-1.790095	1.646889
H	-3.481780	-3.257180	2.288801
H	-5.048915	-1.748074	3.569642
H	-4.155406	-0.293374	2.941771
H	-3.480539	-2.916139	-0.781736
H	-6.427238	0.045353	-1.760184
H	-3.754492	-3.922422	-2.999895
H	-6.715722	-0.971245	-3.965091
H	-3.744423	3.055911	-1.160242
H	-4.132545	2.930756	0.555272
H	-2.135204	3.513747	1.699113
H	-1.890713	0.737797	-1.547440
H	0.213850	3.173035	2.196070
H	0.472404	0.390885	-1.065376
H	2.247659	0.672671	0.282897
H	4.735347	2.286177	2.011394
H	8.136182	-0.363706	3.795319
H	8.971480	-0.214324	-0.424115
H	9.734831	-0.563273	1.909531

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	C19	1.731446
F2	C30	1.336192
F3	C31	1.334548
O4	C20	1.415436
O4	N7	1.373255
O5	C27	1.217328
O6	C29	1.217144
N7	C13	1.274471
N8	C24	1.401184
N8	H50	1.015257
N8	C27	1.344328
N9	C29	1.359724
N9	C27	1.404051
N9	H51	1.012755
C10	C11	1.510660
C10	H35	1.084073
C10	C13	1.481081
C10	C12	1.494868
C11	H36	1.082849
C11	H37	1.081993
C11	C12	1.492086
C12	H39	1.081187
C12	H38	1.081968
C13	C14	1.480660
C14	C16	1.393722
C14	C15	1.393252
C15	H40	1.082277
C15	C17	1.385876
C16	H41	1.081540
C16	C18	1.385419
C17	H42	1.081373
C17	C19	1.385346
C18	C19	1.386342
C18	H43	1.081400
C20	C21	1.502770
C20	H44	1.092024
C20	H45	1.094242
C21	C23	1.392897
C21	C22	1.387173
C22	C25	1.389067
C22	H46	1.083631
C23	H47	1.083103
C23	C26	1.381273
C24	C25	1.392073
C24	C26	1.396677
C25	H48	1.077732
C26	H49	1.083700
C28	C29	1.490433
C28	C30	1.387965
C28	C31	1.388880
C30	C32	1.378378
C31	C33	1.378182
C32	H52	1.081352
C32	C34	1.386594
C33	H53	1.081340
C33	C34	1.387568
C34	H54	1.081054

Solvation input


CPCM Dielectric	-0.04804145Eh
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	-2014.65137258	Eh
Nuclear Repulsion	3326.36424133	Eh
Electronic Energy	-5341.01561391	Eh
One Electron Energy	-9372.74532272	Eh
Two Electron Energy	4031.72970881	Eh
Potential Energy	-4022.29835139	Eh
Kinetic Energy	2007.64697881	Eh
Virial Ratio	2.00348886
Dispersion correction	-0.025646607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.91334	24.28439	2.37106
y	2.05488	-3.08340	-1.02852
z	14.64576	-13.79876	0.84700
μ [Debye]			6.91311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65137258	Eh
Final Single Point Energy	-2014.67701919
CPCM Dielectric	-0.04804145	Eh
Nuclear Repulsion	3326.36424133	Eh
Dispersion correction	-0.025646607	Eh

Report data

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