Flucycloxuron_Z_CONF123_water

Title:	Flucycloxuron_Z_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343713
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_CONF123_water
Cl	5.545587	4.763593	0.189245
F	-6.869546	-0.609158	-1.198079
F	-4.872482	1.980932	2.135106
O	3.972047	-3.014542	-0.522200
O	-2.640753	-0.179093	-2.786401
O	-3.941692	-0.582081	1.123814
N	4.132293	-1.660431	-0.615971
N	-2.066856	-1.104404	-0.776184
N	-4.019830	0.133958	-1.038839
C	5.305230	-1.985646	1.491826
C	5.380343	-1.452663	2.887477
C	4.348061	-2.475433	2.544332
C	4.771338	-1.167686	0.373236
C	4.954060	0.296163	0.342297
C	3.953345	1.129462	-0.156330
C	6.138135	0.871838	0.799462
C	4.127951	2.502394	-0.204614
C	6.330677	2.242788	0.747373
C	5.320122	3.047705	0.245571
C	3.074619	-3.464737	-1.525260
C	1.703420	-2.875200	-1.363383
C	1.069297	-2.865118	-0.122877
C	1.043368	-2.297224	-2.436288
C	-0.825826	-1.689474	-1.053697
C	-0.172284	-2.281585	0.031195
C	-0.211027	-1.714949	-2.302642
C	-2.852174	-0.398243	-1.607656
C	-5.822617	0.676110	0.447266
C	-4.510618	0.006364	0.223026
C	-6.967111	0.340049	-0.262215
C	-5.958603	1.637579	1.440018
C	-8.190802	0.927395	-0.021825
C	-7.157230	2.261582	1.709313
C	-8.271564	1.895023	0.968329
H	6.077663	-2.691266	1.202642
H	5.042794	-0.440445	3.070912
H	6.228328	-1.754958	3.487550
H	4.471922	-3.488891	2.902638
H	3.318517	-2.145803	2.477973
H	3.017356	0.707247	-0.496668
H	6.930491	0.248478	1.192783
H	3.337798	3.136551	-0.582862
H	7.258692	2.674101	1.096758
H	3.467092	-3.247319	-2.523218
H	3.056531	-4.549635	-1.405715
H	1.548593	-3.307805	0.742064
H	1.516461	-2.286659	-3.410969
H	-0.641186	-2.276380	1.008403
H	-0.676086	-1.280520	-3.171205
H	-2.385923	-1.179543	0.184895
H	-4.554818	0.688599	-1.696507
H	-9.060283	0.631665	-0.592625
H	-7.218227	3.017347	2.480359
H	-9.221459	2.370615	1.168616

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	1.731554
F2	C30	1.336546
F3	C31	1.334428
O4	N7	1.366780
O4	C20	1.419219
O5	C27	1.217442
O6	C29	1.217113
N7	C13	1.276600
N8	C24	1.399813
N8	H50	1.015442
N8	C27	1.344148
N9	H51	1.013097
N9	C29	1.359947
N9	C27	1.403642
C10	C13	1.485040
C10	H35	1.085440
C10	C11	1.495846
C10	C12	1.504604
C11	H37	1.081919
C11	C12	1.493122
C11	H36	1.082669
C12	H39	1.083061
C12	H38	1.082045
C13	C14	1.475533
C14	C16	1.393713
C14	C15	1.394434
C15	C17	1.384832
C15	H40	1.081744
C16	C18	1.385384
C16	H41	1.082177
C17	C19	1.386110
C17	H42	1.081466
C18	H43	1.081348
C18	C19	1.385972
C20	H44	1.094178
C20	C21	1.501314
C20	H45	1.091614
C21	C23	1.385947
C21	C22	1.393222
C22	H46	1.083429
C22	C25	1.380497
C23	C26	1.389393
C23	H47	1.083481
C24	C25	1.398107
C24	C26	1.392297
C25	H48	1.083897
C26	H49	1.076759
C28	C31	1.388694
C28	C30	1.387864
C28	C29	1.490028
C30	C32	1.378471
C31	C33	1.377899
C32	H52	1.081326
C32	C34	1.386806
C33	C34	1.387502
C33	H53	1.081394
C34	H54	1.081019

Solvation input


CPCM Dielectric	-0.04823705Eh
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	-2014.65192595	Eh
Nuclear Repulsion	3340.90558721	Eh
Electronic Energy	-5355.55751316	Eh
One Electron Energy	-9401.84910364	Eh
Two Electron Energy	4046.29159047	Eh
Potential Energy	-4022.31210413	Eh
Kinetic Energy	2007.66017818	Eh
Virial Ratio	2.00348254
Dispersion correction	-0.025902413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.40569	-25.36132	-1.95563
y	-21.98163	22.01995	0.03832
z	5.49251	-4.10490	1.38760
μ [Debye]			6.09576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65192595	Eh
Final Single Point Energy	-2014.67782836
CPCM Dielectric	-0.04823705	Eh
Nuclear Repulsion	3340.90558721	Eh
Dispersion correction	-0.025902413	Eh

Report data

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