Flucycloxuron_E_CONF332_gas

Title:	Flucycloxuron_E_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344105
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_CONF332_gas
Cl	-3.118509	-5.568094	-0.025354
F	4.919641	1.305979	-1.874120
F	5.741372	-0.163311	2.474798
O	-5.125399	0.543470	0.615078
O	1.750619	3.532338	0.592715
O	3.184610	-0.342826	0.893945
N	-4.852247	1.001005	-0.655246
N	1.089981	1.377238	1.012103
N	3.314036	1.912585	0.589352
C	-3.951803	0.560987	-2.782536
C	-4.054401	1.995555	-3.186984
C	-2.711586	1.423141	-2.886775
C	-4.370965	0.115909	-1.431459
C	-4.098534	-1.294559	-1.076185
C	-2.847761	-1.831672	-1.370833
C	-5.045563	-2.108647	-0.460139
C	-2.535753	-3.140681	-1.044847
C	-4.751751	-3.424785	-0.145426
C	-3.494130	-3.931617	-0.432499
C	-4.588833	1.470185	1.538139
C	-3.087555	1.498136	1.460929
C	-2.393910	2.658771	1.158360
C	-2.357911	0.321885	1.607286
C	-0.295710	1.495185	1.160337
C	-1.013123	2.678890	1.014322
C	-0.986551	0.318392	1.459895
C	1.976477	2.355114	0.731742
C	5.282457	0.566897	0.309404
C	3.823111	0.650498	0.627021
C	5.774282	0.852557	-0.954903
C	6.186512	0.092529	1.249022
C	7.100580	0.675128	-1.292626
C	7.522795	-0.092344	0.958711
C	7.967614	0.198011	-0.322188
H	-4.081221	-0.183314	-3.560177
H	-4.486746	2.683462	-2.474610
H	-4.305259	2.197081	-4.219967
H	-2.029638	1.231508	-3.705371
H	-2.235538	1.712485	-1.957532
H	-2.096182	-1.213619	-1.844026
H	-6.028818	-1.722876	-0.231777
H	-1.556166	-3.541312	-1.265224
H	-5.495996	-4.051702	0.325495
H	-5.000620	2.471054	1.365605
H	-4.933478	1.125202	2.515317
H	-2.940540	3.583237	1.015030
H	-2.866293	-0.611044	1.817816
H	-0.514078	3.604487	0.780116
H	-0.443060	-0.612934	1.571872
H	1.475970	0.444451	1.109830
H	3.944538	2.673151	0.384707
H	7.440439	0.899766	-2.293750
H	8.196568	-0.457441	1.720993
H	9.010169	0.050838	-0.567447

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	1.727691
F2	C30	1.334527
F3	C31	1.328958
O4	N7	1.377561
O4	C20	1.413770
O5	C27	1.206730
O6	C29	1.210630
N7	C13	1.271823
N8	C24	1.398579
N8	C27	1.349340
N8	H50	1.014214
N9	H51	1.008897
N9	C27	1.416041
N9	C29	1.361411
C10	C12	1.514039
C10	C11	1.494018
C10	H35	1.084186
C10	C13	1.482970
C11	H37	1.081941
C11	H36	1.080562
C11	C12	1.490280
C12	H39	1.083436
C12	H38	1.082532
C13	C14	1.479817
C14	C16	1.392521
C14	C15	1.392746
C15	H40	1.082022
C15	C17	1.384601
C16	C18	1.384770
C16	H41	1.080629
C17	C19	1.385293
C17	H42	1.081047
C18	C19	1.385965
C18	H43	1.081061
C20	C21	1.503522
C20	H44	1.095936
C20	H45	1.092094
C21	C22	1.385556
C21	C23	1.391893
C22	H46	1.083506
C22	C25	1.388425
C23	H47	1.083112
C23	C26	1.379262
C24	C25	1.391819
C24	C26	1.397082
C25	H48	1.077325
C26	H49	1.084108
C28	C29	1.495848
C28	C31	1.387524
C28	C30	1.386350
C30	C32	1.380074
C31	C33	1.379895
C32	H52	1.080840
C32	C34	1.386051
C33	H53	1.080898
C33	C34	1.386677
C34	H54	1.081079

Total SCF energy

	Value	Units
Total Energy	-2014.62744444	Eh
Nuclear Repulsion	3474.99328819	Eh
Electronic Energy	-5489.62073263	Eh
One Electron Energy	-9668.83966401	Eh
Two Electron Energy	4179.21893138	Eh
Potential Energy	-4022.36505651	Eh
Kinetic Energy	2007.73761208	Eh
Virial Ratio	2.00343164
Dispersion correction	-0.028949862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.82795	24.92209	2.09414
y	16.01835	-16.04423	-0.02588
z	-9.35986	8.77250	-0.58737
μ [Debye]			5.52869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62744444	Eh
Final Single Point Energy	-2014.6563943
Nuclear Repulsion	3474.99328819	Eh
Dispersion correction	-0.028949862	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License