Flucycloxuron_E_CONF362_gas

Title:	Flucycloxuron_E_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344089
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_CONF362_gas
Cl	-3.192902	-4.451596	-4.085215
F	6.202467	0.728376	-1.375762
F	6.509798	0.907216	3.271402
O	-4.133916	0.464979	0.162278
O	2.642641	3.481919	1.813560
O	4.192565	-0.222047	0.778343
N	-5.491383	0.481384	0.097894
N	2.017948	1.347630	1.259059
N	4.257685	1.977013	1.376390
C	-7.478676	-0.454333	-0.731700
C	-8.225342	-1.097054	0.414067
C	-8.322651	0.373178	0.180711
C	-5.994635	-0.386519	-0.686133
C	-5.258856	-1.364069	-1.519915
C	-5.764993	-2.658584	-1.634108
C	-4.100607	-1.044196	-2.229576
C	-5.133584	-3.614959	-2.410399
C	-3.470503	-1.987441	-3.023184
C	-3.985631	-3.271386	-3.104700
C	-3.688543	1.382226	1.140038
C	-2.188614	1.378726	1.151082
C	-1.493758	2.544530	1.438886
C	-1.449880	0.223262	0.915580
C	0.620535	1.426410	1.253898
C	-0.109673	2.585700	1.501846
C	-0.069150	0.249327	0.961254
C	2.895514	2.342181	1.507565
C	6.311048	0.817986	0.949652
C	4.814883	0.784874	1.027526
C	6.952577	0.744410	-0.277418
C	7.109227	0.846467	2.081514
C	8.327197	0.713596	-0.391826
C	8.487719	0.810574	2.016774
C	9.086214	0.744169	0.768236
H	-7.877215	-0.649349	-1.721501
H	-7.637454	-1.435309	1.257817
H	-9.077669	-1.722374	0.180754
H	-9.245957	0.765462	-0.224091
H	-7.815862	1.034893	0.868273
H	-6.664034	-2.932727	-1.097914
H	-3.684227	-0.049353	-2.180223
H	-5.532979	-4.617426	-2.476104
H	-2.579233	-1.723554	-3.575307
H	-4.063795	2.387899	0.922438
H	-4.082208	1.096913	2.123251
H	-2.041199	3.462619	1.618059
H	-1.948296	-0.708068	0.682214
H	0.384745	3.514973	1.729701
H	0.482376	-0.662835	0.763472
H	2.420921	0.449393	1.015994
H	4.876211	2.754727	1.550589
H	8.788939	0.665220	-1.367987
H	9.074076	0.829640	2.924517
H	10.164598	0.716450	0.697186

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	1.727057
F2	C30	1.330143
F3	C31	1.333731
O4	N7	1.359092
O4	C20	1.412697
O5	C27	1.206889
O6	C29	1.209654
N7	C13	1.273270
N8	C27	1.349448
N8	C24	1.399641
N8	H50	1.014050
N9	H51	1.008840
N9	C27	1.416356
N9	C29	1.361386
C10	H35	1.084698
C10	C12	1.493172
C10	C13	1.486288
C10	C11	1.511087
C11	H36	1.082563
C11	H37	1.082553
C11	C12	1.491813
C12	H39	1.080483
C12	H38	1.081779
C13	C14	1.480597
C14	C16	1.395521
C14	C15	1.394627
C15	H40	1.082097
C15	C17	1.384181
C16	C18	1.384397
C16	H41	1.079593
C17	C19	1.384880
C17	H42	1.081098
C18	H43	1.081128
C18	C19	1.385827
C20	C21	1.499974
C20	H45	1.096852
C20	H44	1.095236
C21	C22	1.387355
C21	C23	1.391505
C22	C25	1.386128
C22	H46	1.083827
C23	H47	1.081783
C23	C26	1.381731
C24	C25	1.392349
C24	C26	1.395289
C25	H48	1.076994
C26	H49	1.084130
C28	C31	1.385284
C28	C29	1.498556
C28	C30	1.386605
C30	C32	1.379717
C31	C33	1.380478
C32	C34	1.386645
C32	H52	1.080942
C33	C34	1.386165
C33	H53	1.080822
C34	H54	1.081077

Total SCF energy

	Value	Units
Total Energy	-2014.63059841	Eh
Nuclear Repulsion	3262.42392756	Eh
Electronic Energy	-5277.05452597	Eh
One Electron Energy	-9243.65341936	Eh
Two Electron Energy	3966.59889339	Eh
Potential Energy	-4022.33970438	Eh
Kinetic Energy	2007.70910597	Eh
Virial Ratio	2.00344746
Dispersion correction	-0.024432835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.29274	42.56294	1.27020
y	7.04964	-7.07628	-0.02664
z	7.47612	-7.37841	0.09771
μ [Debye]			3.23884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63059841	Eh
Final Single Point Energy	-2014.65503124
Nuclear Repulsion	3262.42392756	Eh
Dispersion correction	-0.024432835	Eh

Report data

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