Flucycloxuron_Z_CONF177_water

Title:	Flucycloxuron_Z_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343694
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_CONF177_water
Cl	7.458552	3.984322	1.917868
F	-6.055811	2.667807	-0.753281
F	-7.327913	-1.462511	1.017129
O	3.656332	-2.672497	-0.274290
O	-2.807694	-0.387103	-2.249986
O	-4.761392	-0.100538	1.387938
N	4.121440	-1.513010	0.275562
N	-2.489298	-0.660102	-0.003931
N	-4.522666	0.078087	-0.871821
C	5.552163	-1.542455	-1.695064
C	4.678267	-1.511595	-2.916261
C	5.908801	-0.666774	-2.854575
C	5.041234	-0.967825	-0.423367
C	5.618868	0.271238	0.132732
C	4.863004	1.126162	0.935879
C	6.954416	0.590954	-0.107740
C	5.422247	2.266310	1.486765
C	7.529533	1.724143	0.444807
C	6.755022	2.556182	1.236782
C	2.599545	-3.200613	0.503964
C	1.305890	-2.451039	0.350502
C	0.918052	-1.898097	-0.863981
C	0.425331	-2.351872	1.421980
C	-1.207501	-1.225743	0.044929
C	-0.315418	-1.283136	-1.025315
C	-0.813415	-1.754280	1.274575
C	-3.201037	-0.340535	-1.099217
C	-6.641938	0.586154	0.133398
C	-5.219254	0.164909	0.292224
C	-7.017037	1.825136	-0.365254
C	-7.663190	-0.259575	0.545384
C	-8.334322	2.221486	-0.458236
C	-8.994478	0.084983	0.458668
C	-9.318305	1.336783	-0.044386
H	6.147992	-2.441683	-1.569016
H	3.721348	-1.010183	-2.838710
H	4.674397	-2.386468	-3.553010
H	6.765380	-0.953370	-3.450395
H	5.778734	0.402776	-2.746520
H	3.820353	0.910699	1.126153
H	7.567525	-0.054507	-0.722551
H	4.820147	2.924024	2.098617
H	8.569988	1.950579	0.255960
H	2.482295	-4.225163	0.143629
H	2.886446	-3.258021	1.557863
H	1.581012	-1.940935	-1.719650
H	0.702818	-2.755163	2.388553
H	-0.560572	-0.861336	-1.985665
H	-1.484788	-1.701741	2.123539
H	-2.982804	-0.609905	0.882198
H	-5.019738	0.288666	-1.728796
H	-8.583004	3.200178	-0.845061
H	-9.760414	-0.609350	0.775540
H	-10.357007	1.627383	-0.116047

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	1.731594
F2	C30	1.335895
F3	C31	1.334919
O4	N7	1.364944
O4	C20	1.414703
O5	C27	1.217028
O6	C29	1.216836
N7	C13	1.277399
N8	C27	1.344748
N8	C24	1.401906
N8	H50	1.015526
N9	C27	1.404869
N9	H51	1.012833
N9	C29	1.359328
C10	C12	1.496153
C10	H35	1.086053
C10	C11	1.501988
C10	C13	1.486089
C11	C12	1.493901
C11	H36	1.083108
C11	H37	1.082066
C12	H39	1.082834
C12	H38	1.082066
C13	C14	1.475867
C14	C15	1.395446
C14	C16	1.394178
C15	C17	1.384256
C15	H40	1.081550
C16	C18	1.385707
C16	H41	1.081903
C17	C19	1.386653
C17	H42	1.081423
C18	H43	1.081426
C18	C19	1.385417
C20	C21	1.502982
C20	H45	1.093760
C20	H44	1.092379
C21	C22	1.389652
C21	C23	1.390426
C22	C25	1.387679
C22	H46	1.083292
C23	C26	1.383234
C23	H47	1.083469
C24	C25	1.394463
C24	C26	1.395236
C25	H48	1.077167
C26	H49	1.083624
C28	C29	1.492214
C28	C31	1.388505
C28	C30	1.387238
C30	C32	1.378760
C31	C33	1.377885
C32	H52	1.081348
C32	C34	1.386432
C33	C34	1.387419
C33	H53	1.081279
C34	H54	1.080965

Solvation input


CPCM Dielectric	-0.04794820Eh
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	-2014.65190624	Eh
Nuclear Repulsion	3265.63879979	Eh
Electronic Energy	-5280.29070603	Eh
One Electron Energy	-9251.30609771	Eh
Two Electron Energy	3971.01539168	Eh
Potential Energy	-4022.29173617	Eh
Kinetic Energy	2007.63982992	Eh
Virial Ratio	2.00349270
Dispersion correction	-0.025168890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24674	-24.53377	-2.28703
y	-17.83882	17.62397	-0.21485
z	-12.31976	11.78690	-0.53285
μ [Debye]			5.99379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65190624	Eh
Final Single Point Energy	-2014.67707513
CPCM Dielectric	-0.0479482	Eh
Nuclear Repulsion	3265.63879979	Eh
Dispersion correction	-0.025168890	Eh

Report data

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