Flucycloxuron_E_CONF114_gas

Title:	Flucycloxuron_E_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344155
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_CONF114_gas
Cl	-5.195735	-3.024739	-5.379367
F	5.804725	-0.147811	3.404684
F	6.528613	0.819156	-1.102208
O	-4.324903	1.205406	-0.498787
O	2.598501	3.101238	2.334594
O	4.003573	-0.170732	0.215922
N	-4.576701	0.354205	0.539127
N	1.917149	1.414844	0.940331
N	4.139267	1.632165	1.602485
C	-5.099293	-1.816197	1.274330
C	-3.906066	-2.305905	2.063627
C	-4.930534	-1.436387	2.709110
C	-4.882400	-0.829056	0.185722
C	-4.974281	-1.334138	-1.202554
C	-5.631249	-0.640902	-2.218239
C	-4.402708	-2.568585	-1.506193
C	-5.711235	-1.163032	-3.497799
C	-4.458965	-3.091853	-2.786764
C	-5.115326	-2.382273	-3.778506
C	-3.634061	2.337009	-0.024012
C	-2.186773	2.061733	0.282272
C	-1.512544	2.813327	1.233114
C	-1.469478	1.093993	-0.411967
C	0.552414	1.680994	0.775843
C	-0.159808	2.643529	1.486540
C	-0.123468	0.904016	-0.165518
C	2.810568	2.121028	1.663163
C	6.114575	0.346368	1.144563
C	4.647156	0.559952	0.934973
C	6.638830	-0.036473	2.369914
C	7.000814	0.438574	0.080434
C	7.978568	-0.313251	2.552606
C	8.349081	0.178706	0.217913
C	8.827006	-0.200649	1.462773
H	-5.856931	-2.559111	1.050558
H	-2.947233	-1.860867	1.829221
H	-3.865858	-3.354695	2.328626
H	-5.610014	-1.887745	3.419792
H	-4.664349	-0.411816	2.926114
H	-6.102798	0.309179	-2.014237
H	-3.891992	-3.127627	-0.732879
H	-6.232274	-0.621451	-4.275026
H	-3.997026	-4.043250	-3.010865
H	-3.713724	3.070081	-0.830928
H	-4.137933	2.753674	0.854434
H	-2.050898	3.561794	1.803446
H	-1.959887	0.480064	-1.156584
H	0.323640	3.253868	2.231134
H	0.414164	0.145288	-0.722862
H	2.290986	0.630550	0.417382
H	4.772004	2.191258	2.154706
H	8.342167	-0.614786	3.524863
H	9.006583	0.271075	-0.634937
H	9.880138	-0.411649	1.585524

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	1.726842
F2	C30	1.333745
F3	C31	1.329082
O4	C20	1.408261
O4	N7	1.365727
O5	C27	1.206898
O6	C29	1.210427
N7	C13	1.272185
N8	H50	1.014074
N8	C24	1.400141
N8	C27	1.348844
N9	C27	1.417078
N9	H51	1.008905
N9	C29	1.361310
C10	H35	1.084440
C10	C11	1.512149
C10	C12	1.493763
C10	C13	1.485449
C11	H36	1.082758
C11	H37	1.082498
C11	C12	1.490719
C12	H38	1.081890
C12	H39	1.080597
C13	C14	1.480155
C14	C15	1.394202
C14	C16	1.393826
C15	C17	1.384302
C15	H40	1.080106
C16	H41	1.082300
C16	C18	1.384499
C17	H42	1.081144
C17	C19	1.385804
C18	C19	1.384870
C18	H43	1.081094
C20	H45	1.095064
C20	C21	1.504736
C20	H44	1.093094
C21	C23	1.390324
C21	C22	1.386931
C22	C25	1.386705
C22	H46	1.084116
C23	H47	1.082527
C23	C26	1.381511
C24	C25	1.392417
C24	C26	1.395232
C25	H48	1.077337
C26	H49	1.084135
C28	C30	1.386685
C28	C31	1.387909
C28	C29	1.497620
C30	C32	1.380174
C31	C33	1.379948
C32	H52	1.080931
C32	C34	1.385735
C33	H53	1.080830
C33	C34	1.386362
C34	H54	1.081053

Total SCF energy

	Value	Units
Total Energy	-2014.63105145	Eh
Nuclear Repulsion	3314.25241539	Eh
Electronic Energy	-5328.88346684	Eh
One Electron Energy	-9347.43675539	Eh
Two Electron Energy	4018.55328855	Eh
Potential Energy	-4022.34605094	Eh
Kinetic Energy	2007.71499949	Eh
Virial Ratio	2.00344474
Dispersion correction	-0.025429455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.94162	25.65469	1.71307
y	1.24179	-1.74409	-0.50230
z	15.28014	-14.72620	0.55394
μ [Debye]			4.75102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63105145	Eh
Final Single Point Energy	-2014.65648091
Nuclear Repulsion	3314.25241539	Eh
Dispersion correction	-0.025429455	Eh

Report data

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