Flucycloxuron_E_CONF349_gas

Title:	Flucycloxuron_E_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344099
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_CONF349_gas
Cl	-3.316760	-1.205313	-5.311013
F	4.908482	-2.123872	1.711244
F	6.254102	2.283571	0.989408
O	-4.833456	1.209421	0.337759
O	2.090194	1.826979	-1.206450
O	3.446697	0.368613	2.424181
N	-4.823808	0.109495	1.158618
N	1.412498	1.364486	0.933813
N	3.604966	1.000120	0.240480
C	-4.671848	-2.215504	1.326758
C	-5.145276	-3.528071	0.763305
C	-3.698149	-3.328796	1.047735
C	-4.640409	-0.976594	0.522596
C	-4.335910	-1.038728	-0.928284
C	-5.294274	-1.413864	-1.860475
C	-3.058961	-0.704709	-1.369270
C	-4.987108	-1.467812	-3.211645
C	-2.739030	-0.755824	-2.714845
C	-3.708282	-1.139749	-3.628765
C	-4.213903	2.295953	0.999553
C	-2.720341	2.140452	1.004448
C	-1.961664	2.526732	-0.093176
C	-2.067247	1.505155	2.053911
C	0.044240	1.652188	0.891980
C	-0.596654	2.297992	-0.164452
C	-0.706923	1.264599	2.002200
C	2.298481	1.441445	-0.082009
C	5.532329	0.092978	1.349168
C	4.094622	0.504652	1.410808
C	5.883219	-1.234659	1.550991
C	6.566153	0.999342	1.171932
C	7.196031	-1.658466	1.561976
C	7.893973	0.622869	1.185705
C	8.196420	-0.715529	1.381187
H	-4.906881	-2.030046	2.367783
H	-5.452508	-3.571211	-0.272919
H	-5.724387	-4.161403	1.421967
H	-3.257125	-3.827033	1.900575
H	-3.030308	-3.216504	0.203250
H	-6.299213	-1.652732	-1.536471
H	-2.306178	-0.393284	-0.655946
H	-5.738977	-1.756068	-3.932990
H	-1.745184	-0.492445	-3.049351
H	-4.511299	3.182129	0.436337
H	-4.603945	2.390899	2.018214
H	-2.446523	3.014900	-0.930242
H	-2.630690	1.178278	2.918805
H	-0.046573	2.618588	-1.033615
H	-0.222928	0.760629	2.830978
H	1.771752	0.992915	1.806663
H	4.228763	1.056790	-0.550520
H	7.425785	-2.704173	1.710201
H	8.669100	1.364028	1.051036
H	9.230622	-1.030287	1.391834

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	1.728452
F2	C30	1.329095
F3	C31	1.334142
O4	C20	1.415051
O4	N7	1.372494
O5	C27	1.206809
O6	C29	1.210470
N7	C13	1.271907
N8	C24	1.398804
N8	C27	1.350105
N8	H50	1.014394
N9	C27	1.416217
N9	H51	1.008967
N9	C29	1.361954
C10	C12	1.505112
C10	C11	1.504807
C10	H35	1.083221
C10	C13	1.477350
C11	H37	1.081811
C11	C12	1.488216
C11	H36	1.081671
C12	H39	1.082486
C12	H38	1.081702
C13	C14	1.483790
C14	C16	1.391631
C14	C15	1.388585
C15	C17	1.386695
C15	H40	1.082561
C16	C18	1.384031
C16	H41	1.082820
C17	C19	1.384561
C17	H42	1.081081
C18	C19	1.386397
C18	H43	1.081200
C20	H44	1.091313
C20	C21	1.501643
C20	H45	1.094905
C21	C23	1.389787
C21	C22	1.389094
C22	C25	1.385877
C22	H46	1.083548
C23	C26	1.382397
C23	H47	1.082755
C24	C26	1.395371
C24	C25	1.394223
C25	H48	1.077411
C26	H49	1.084025
C28	C31	1.386254
C28	C30	1.387976
C28	C29	1.496755
C30	C32	1.379568
C31	C33	1.380227
C32	H52	1.080861
C32	C34	1.386576
C33	C34	1.386000
C33	H53	1.080867
C34	H54	1.081092

Total SCF energy

	Value	Units
Total Energy	-2014.62876584	Eh
Nuclear Repulsion	3435.06626688	Eh
Electronic Energy	-5449.69503272	Eh
One Electron Energy	-9588.98148554	Eh
Two Electron Energy	4139.28645282	Eh
Potential Energy	-4022.36430971	Eh
Kinetic Energy	2007.73554388	Eh
Virial Ratio	2.00343333
Dispersion correction	-0.028035984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.28656	28.24412	1.95756
y	-6.45837	5.59326	-0.86511
z	12.16470	-11.47301	0.69169
μ [Debye]			5.71702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62876584	Eh
Final Single Point Energy	-2014.65680182
Nuclear Repulsion	3435.06626688	Eh
Dispersion correction	-0.028035984	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License