Flucycloxuron_E_CONF357_water

Title:	Flucycloxuron_E_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343841
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_CONF357_water
Cl	-2.737717	-1.072492	-5.221397
F	4.582504	-2.266810	1.730102
F	6.134943	2.072680	0.975590
O	-4.946065	1.234640	0.229567
O	2.045246	2.145988	-1.070378
O	3.191569	0.147659	2.359392
N	-4.940396	0.131521	1.064740
N	1.256996	1.389543	0.937874
N	3.464361	1.044360	0.283399
C	-4.587222	-2.170030	1.281565
C	-4.852869	-3.518429	0.666875
C	-3.480425	-3.181723	1.128685
C	-4.577479	-0.938115	0.471896
C	-4.126904	-0.983262	-0.941081
C	-2.814245	-0.650440	-1.260516
C	-5.004106	-1.347331	-1.955927
C	-2.379862	-0.676648	-2.576248
C	-4.581753	-1.379136	-3.276720
C	-3.271751	-1.040245	-3.573558
C	-4.362684	2.345926	0.904046
C	-2.869884	2.208304	0.950285
C	-2.240610	1.526073	1.987600
C	-2.084335	2.651064	-0.106166
C	-0.102472	1.714245	0.878592
C	-0.880800	1.279995	1.954365
C	-0.716514	2.422167	-0.153980
C	2.197250	1.577096	-0.005360
C	5.306754	-0.080919	1.343242
C	3.892558	0.383786	1.392293
C	5.600490	-1.421974	1.558493
C	6.384716	0.772647	1.155138
C	6.889373	-1.908709	1.569719
C	7.692131	0.335489	1.169309
C	7.932445	-1.014465	1.375509
H	-4.961016	-2.020990	2.287184
H	-5.032699	-3.574771	-0.398753
H	-5.443924	-4.206703	1.256149
H	-3.110050	-3.634806	2.038516
H	-2.721417	-2.996617	0.379139
H	-2.117774	-0.369947	-0.479965
H	-6.028513	-1.607549	-1.722225
H	-1.358394	-0.413654	-2.814902
H	-5.271224	-1.663111	-4.059878
H	-4.656893	3.220494	0.322516
H	-4.786781	2.443841	1.907715
H	-2.817022	1.172283	2.833271
H	-2.545078	3.188763	-0.926444
H	-0.416495	0.736194	2.768936
H	-0.156425	2.794307	-0.995169
H	1.554664	0.886145	1.768402
H	4.120478	1.161663	-0.479068
H	7.073702	-2.962718	1.726026
H	8.503041	1.036395	1.026595
H	8.950905	-1.376636	1.385747

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	1.732514
F2	C30	1.333976
F3	C31	1.335930
O4	C20	1.424855
O4	N7	1.383625
O5	C27	1.216966
O6	C29	1.217548
N7	C13	1.275654
N8	H50	1.015772
N8	C24	1.398964
N8	C27	1.344970
N9	C27	1.404550
N9	H51	1.012722
N9	C29	1.359911
C10	C12	1.507281
C10	C11	1.505521
C10	H35	1.083146
C10	C13	1.474203
C11	H37	1.081809
C11	C12	1.486688
C11	H36	1.082163
C12	H39	1.082671
C12	H38	1.081783
C13	C14	1.483766
C14	C15	1.391360
C14	C16	1.389943
C15	H40	1.083055
C15	C17	1.385830
C16	C18	1.387043
C16	H41	1.082469
C17	C19	1.386469
C17	H42	1.081443
C18	C19	1.385303
C18	H43	1.081364
C20	C21	1.499843
C20	H45	1.093982
C20	H44	1.090690
C21	C22	1.391922
C21	C23	1.388961
C22	H46	1.082856
C22	C25	1.382296
C23	C26	1.387665
C23	H47	1.083633
C24	C25	1.397016
C24	C26	1.394420
C25	H48	1.083893
C26	H49	1.076934
C28	C29	1.489398
C28	C31	1.387790
C28	C30	1.389619
C30	C32	1.377772
C31	C33	1.378638
C32	H52	1.081362
C32	C34	1.387584
C33	C34	1.386595
C33	H53	1.081301
C34	H54	1.080987

Solvation input


CPCM Dielectric	-0.04876906Eh
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	-2014.64998389	Eh
Nuclear Repulsion	3473.00303696	Eh
Electronic Energy	-5487.65302084	Eh
One Electron Energy	-9665.73252552	Eh
Two Electron Energy	4178.07950467	Eh
Potential Energy	-4022.30427139	Eh
Kinetic Energy	2007.65428750	Eh
Virial Ratio	2.00348451
Dispersion correction	-0.028791213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.23264	28.87541	2.64277
y	-6.16510	4.51870	-1.64640
z	11.81787	-10.91954	0.89833
μ [Debye]			8.23711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64998389	Eh
Final Single Point Energy	-2014.6787751
CPCM Dielectric	-0.04876906	Eh
Nuclear Repulsion	3473.00303696	Eh
Dispersion correction	-0.028791213	Eh

Report data

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