Flucycloxuron_E_CONF364_gas

Title:	Flucycloxuron_E_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344087
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_CONF364_gas
Cl	-3.169425	-4.641211	-3.814956
F	6.375855	-0.694279	2.435474
F	6.348870	2.567033	-0.906392
O	-4.150447	0.466311	0.190209
O	2.625596	3.650320	1.516295
O	4.179253	-0.074884	0.593423
N	-5.508079	0.414090	0.197511
N	2.009807	1.495953	1.035101
N	4.247408	2.133552	1.146845
C	-7.484956	-0.658738	-0.477042
C	-8.145078	-1.283556	0.729914
C	-8.322401	0.169237	0.440767
C	-6.005174	-0.519718	-0.511750
C	-5.263216	-1.507076	-1.328555
C	-5.727934	-2.821568	-1.369572
C	-4.137859	-1.183175	-2.088258
C	-5.087949	-3.791620	-2.121333
C	-3.499505	-2.141342	-2.856966
C	-3.972948	-3.443515	-2.865142
C	-3.696252	1.431809	1.116544
C	-2.197238	1.459908	1.071226
C	-1.446644	0.302101	0.888810
C	-1.513650	2.653611	1.249729
C	0.612620	1.557013	1.068990
C	-0.066462	0.352118	0.883015
C	-0.128513	2.720144	1.259069
C	2.883406	2.502252	1.247877
C	6.303045	0.944953	0.775101
C	4.806934	0.935509	0.818360
C	7.033375	0.077813	1.577999
C	7.023216	1.740960	-0.104182
C	8.411116	0.014101	1.536764
C	8.400046	1.701432	-0.188979
C	9.085912	0.831902	0.643878
H	-7.921892	-0.915114	-1.436283
H	-7.503088	-1.557607	1.557341
H	-8.977045	-1.956380	0.565192
H	-9.281489	0.501699	0.066844
H	-7.814774	0.882121	1.074463
H	-6.600103	-3.100876	-0.793368
H	-3.753262	-0.174741	-2.098424
H	-5.455313	-4.808336	-2.129447
H	-2.633789	-1.874012	-3.446753
H	-4.104069	2.419484	0.875927
H	-4.047317	1.173470	2.122850
H	-1.936207	-0.650994	0.739431
H	-2.070682	3.573712	1.383172
H	0.494022	-0.563470	0.732085
H	0.356726	3.671116	1.402161
H	2.419161	0.590554	0.831394
H	4.860708	2.911725	1.336843
H	8.939695	-0.664729	2.191112
H	8.917757	2.334206	-0.895934
H	10.165029	0.789119	0.595659

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	1.726925
F2	C30	1.328052
F3	C31	1.334421
O4	N7	1.358656
O4	C20	1.413002
O5	C27	1.206886
O6	C29	1.210568
N7	C13	1.273637
N8	C27	1.349476
N8	C24	1.398931
N8	H50	1.014305
N9	C27	1.416562
N9	H51	1.008855
N9	C29	1.362453
C10	H35	1.084797
C10	C12	1.493061
C10	C13	1.486703
C10	C11	1.510927
C11	H36	1.082539
C11	H37	1.082587
C11	C12	1.491864
C12	H39	1.080490
C12	H38	1.081757
C13	C14	1.480725
C14	C16	1.395883
C14	C15	1.394824
C15	H40	1.081990
C15	C17	1.384098
C16	C18	1.384374
C16	H41	1.079332
C17	C19	1.384795
C17	H42	1.081080
C18	H43	1.081100
C18	C19	1.385594
C20	C21	1.499962
C20	H45	1.096648
C20	H44	1.095314
C21	C22	1.391828
C21	C23	1.387113
C22	H46	1.081839
C22	C25	1.381100
C23	C26	1.386765
C23	H47	1.083825
C24	C26	1.392222
C24	C25	1.395533
C25	H48	1.084077
C26	H49	1.077163
C28	C29	1.496766
C28	C30	1.389230
C28	C31	1.387592
C30	C32	1.379830
C31	C33	1.380005
C32	H52	1.080915
C32	C34	1.386143
C33	H53	1.080839
C33	C34	1.385693
C34	H54	1.081041

Total SCF energy

	Value	Units
Total Energy	-2014.63079520	Eh
Nuclear Repulsion	3264.53939813	Eh
Electronic Energy	-5279.17019332	Eh
One Electron Energy	-9247.93368871	Eh
Two Electron Energy	3968.76349538	Eh
Potential Energy	-4022.33734919	Eh
Kinetic Energy	2007.70655399	Eh
Virial Ratio	2.00344883
Dispersion correction	-0.024420743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.22707	42.58175	1.35468
y	6.36807	-6.45572	-0.08765
z	8.60749	-8.39311	0.21438
μ [Debye]			3.49328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6307952	Eh
Final Single Point Energy	-2014.65521594
Nuclear Repulsion	3264.53939813	Eh
Dispersion correction	-0.024420743	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License