Flucycloxuron_Z_CONF351_water

Title:	Flucycloxuron_Z_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343665
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_Z_CONF351_water
Cl	7.483086	4.452186	-0.289371
F	-7.466671	-1.059263	-1.643843
F	-6.052055	2.246337	1.334853
O	3.619483	-2.530234	-0.321933
O	-3.004583	-1.223898	1.924507
O	-4.818573	0.197166	-1.517319
N	4.116129	-1.269395	-0.502492
N	-2.598530	-0.801872	-0.285852
N	-4.657574	-0.325610	0.695372
C	5.203883	-1.733655	1.628312
C	6.065921	-2.958058	1.497561
C	6.566120	-1.766865	2.245819
C	4.915655	-0.909316	0.426056
C	5.544377	0.413923	0.246575
C	5.845874	0.896603	-1.027351
C	5.847389	1.209948	1.350195
C	6.438551	2.135976	-1.199143
C	6.433130	2.455754	1.192665
C	6.728355	2.907111	-0.083952
C	2.646407	-2.819329	-1.308614
C	1.297820	-2.232269	-0.997979
C	0.816088	-2.167424	0.303923
C	0.466506	-1.794420	-2.022659
C	-1.292305	-1.283617	-0.449403
C	-0.456859	-1.696245	0.588376
C	-0.810258	-1.332093	-1.757653
C	-3.349264	-0.821606	0.828887
C	-6.712090	0.570585	-0.153805
C	-5.305005	0.141902	-0.403297
C	-7.758468	-0.045190	-0.826666
C	-7.042456	1.617725	0.693848
C	-9.073636	0.331351	-0.662017
C	-8.341589	2.040476	0.881587
C	-9.353569	1.383092	0.198324
H	4.361932	-1.825909	2.308144
H	6.505983	-3.163738	0.530038
H	5.770480	-3.839021	2.051979
H	6.622452	-1.818672	3.325120
H	7.350552	-1.178410	1.786879
H	5.635597	0.290188	-1.897834
H	5.621746	0.863866	2.350234
H	6.680910	2.489163	-2.192231
H	6.658646	3.062830	2.058689
H	2.990729	-2.493527	-2.293779
H	2.584558	-3.909603	-1.329484
H	1.436606	-2.491692	1.130075
H	0.815149	-1.818692	-3.048235
H	-0.778911	-1.660691	1.615475
H	-1.439881	-1.005040	-2.576483
H	-3.053123	-0.461009	-1.127551
H	-5.179732	-0.366525	1.562399
H	-9.859270	-0.186637	-1.194767
H	-8.554842	2.866352	1.546022
H	-10.378828	1.696113	0.337760

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	1.731783
F2	C30	1.334641
F3	C31	1.336763
O4	N7	1.367104
O4	C20	1.415624
O5	C27	1.216975
O6	C29	1.216846
N7	C13	1.277145
N8	C24	1.401803
N8	C27	1.344111
N8	H50	1.015529
N9	H51	1.012946
N9	C29	1.358237
N9	C27	1.405530
C10	C11	1.503119
C10	H35	1.086077
C10	C12	1.496031
C10	C13	1.485944
C11	C12	1.492994
C11	H37	1.082017
C11	H36	1.082617
C12	H39	1.082700
C12	H38	1.082011
C13	C14	1.475963
C14	C16	1.394076
C14	C15	1.395266
C15	C17	1.384494
C15	H40	1.081525
C16	C18	1.385619
C16	H41	1.082019
C17	H42	1.081528
C17	C19	1.386465
C18	H43	1.081386
C18	C19	1.385869
C20	C21	1.503270
C20	H44	1.093277
C20	H45	1.092226
C21	C23	1.390239
C21	C22	1.389683
C22	C25	1.386837
C22	H46	1.082922
C23	C26	1.383510
C23	H47	1.083488
C24	C25	1.394710
C24	C26	1.395076
C25	H48	1.076993
C26	H49	1.083453
C28	C29	1.491946
C28	C30	1.388102
C28	C31	1.387141
C30	C32	1.377882
C31	C33	1.379025
C32	C34	1.387339
C32	H52	1.081367
C33	C34	1.386761
C33	H53	1.081213
C34	H54	1.081009

Solvation input


CPCM Dielectric	-0.04839026Eh
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	-2014.65186299	Eh
Nuclear Repulsion	3245.81903120	Eh
Electronic Energy	-5260.47089419	Eh
One Electron Energy	-9211.78203190	Eh
Two Electron Energy	3951.31113772	Eh
Potential Energy	-4022.29199935	Eh
Kinetic Energy	2007.64013636	Eh
Virial Ratio	2.00349252
Dispersion correction	-0.024641659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.20278	-27.43089	-2.22811
y	-21.46868	21.28310	-0.18558
z	5.20889	-4.78765	0.42123
μ [Debye]			5.78300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65186299	Eh
Final Single Point Energy	-2014.67650465
CPCM Dielectric	-0.04839026	Eh
Nuclear Repulsion	3245.8190312	Eh
Dispersion correction	-0.024641659	Eh

Report data

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