Flucycloxuron_Z_CONF116_water

Title:	Flucycloxuron_Z_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343715
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_CONF116_water
Cl	6.018802	4.698257	0.143588
F	-6.970775	-0.662287	-1.242398
F	-5.090239	1.915411	2.168899
O	3.905926	-2.960903	-0.502080
O	-2.746031	-0.125849	-2.772896
O	-4.065052	-0.584518	1.123647
N	4.146689	-1.619544	-0.605918
N	-2.152132	-1.024660	-0.756646
N	-4.143826	0.148185	-1.033042
C	5.266851	-1.993049	1.523488
C	5.334502	-1.450819	2.916062
C	4.262468	-2.425939	2.555979
C	4.803223	-1.156798	0.386650
C	5.091938	0.289513	0.339032
C	4.175441	1.185325	-0.211087
C	6.298512	0.784573	0.831017
C	4.453965	2.540221	-0.273906
C	6.594438	2.136351	0.765990
C	5.665459	3.004560	0.214411
C	2.998202	-3.370464	-1.511604
C	1.637079	-2.759011	-1.340466
C	1.017214	-2.721951	-0.093332
C	0.961475	-2.209127	-2.418831
C	-0.901054	-1.589849	-1.031526
C	-0.228175	-2.146135	0.060251
C	-0.296770	-1.634906	-2.285145
C	-2.956544	-0.348215	-1.594551
C	-5.978619	0.619358	0.440654
C	-4.643841	-0.006356	0.222371
C	-7.104654	0.265443	-0.289805
C	-6.155916	1.555385	1.451493
C	-8.347728	0.812714	-0.053750
C	-7.375291	2.139457	1.717332
C	-8.469080	1.757358	0.954149
H	6.011547	-2.736983	1.258390
H	5.042277	-0.421530	3.081754
H	6.151651	-1.787469	3.540096
H	4.328531	-3.440530	2.926264
H	3.251919	-2.047800	2.461796
H	3.223901	0.828067	-0.580888
H	7.026978	0.111303	1.263449
H	3.728276	3.224056	-0.692637
H	7.538632	2.503571	1.144125
H	3.395433	-3.144494	-2.505739
H	2.954879	-4.456908	-1.412721
H	1.508063	-3.141356	0.776610
H	1.422928	-2.219016	-3.399117
H	-0.686443	-2.122653	1.042157
H	-0.775307	-1.225997	-3.158846
H	-2.472686	-1.105267	0.203528
H	-4.688586	0.690859	-1.692784
H	-9.200812	0.503631	-0.641936
H	-7.467368	2.876970	2.502777
H	-9.434643	2.201722	1.151180

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	1.731611
F2	C30	1.336428
F3	C31	1.334151
O4	N7	1.366745
O4	C20	1.418042
O5	C27	1.217481
O6	C29	1.217196
N7	C13	1.276856
N8	C24	1.400069
N8	H50	1.015474
N8	C27	1.344151
N9	H51	1.013172
N9	C29	1.360132
N9	C27	1.404046
C10	C13	1.485486
C10	H35	1.085489
C10	C11	1.495945
C10	C12	1.504067
C11	H37	1.081889
C11	C12	1.493243
C11	H36	1.082721
C12	H39	1.083083
C12	H38	1.082068
C13	C14	1.475615
C14	C16	1.393899
C14	C15	1.394660
C15	C17	1.384653
C15	H40	1.081580
C16	C18	1.385317
C16	H41	1.082106
C17	C19	1.386283
C17	H42	1.081476
C18	H43	1.081360
C18	C19	1.386012
C20	H44	1.094148
C20	C21	1.501938
C20	H45	1.091795
C21	C23	1.386248
C21	C22	1.393180
C22	H46	1.083343
C22	C25	1.380632
C23	C26	1.389526
C23	H47	1.083512
C24	C25	1.397926
C24	C26	1.392390
C25	H48	1.083836
C26	H49	1.076828
C28	C31	1.389020
C28	C30	1.388085
C28	C29	1.490234
C30	C32	1.378572
C31	C33	1.377928
C32	H52	1.081317
C32	C34	1.386701
C33	C34	1.387380
C33	H53	1.081354
C34	H54	1.081015

Solvation input


CPCM Dielectric	-0.04816409Eh
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	-2014.65230025	Eh
Nuclear Repulsion	3323.60967321	Eh
Electronic Energy	-5338.26197346	Eh
One Electron Energy	-9367.22584866	Eh
Two Electron Energy	4028.96387520	Eh
Potential Energy	-4022.30444306	Eh
Kinetic Energy	2007.65214281	Eh
Virial Ratio	2.00348674
Dispersion correction	-0.025732221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.54679	-24.60184	-2.05505
y	-21.55239	21.52547	-0.02692
z	5.67748	-4.29447	1.38301
μ [Debye]			6.29661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65230025	Eh
Final Single Point Energy	-2014.67803247
CPCM Dielectric	-0.04816409	Eh
Nuclear Repulsion	3323.60967321	Eh
Dispersion correction	-0.025732221	Eh

Report data

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