Flucycloxuron_E_CONF147_gas

Title:	Flucycloxuron_E_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344147
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_CONF147_gas
Cl	-5.670011	-0.420697	-5.961836
F	6.504874	1.445135	0.063239
F	5.492230	-1.451805	3.572024
O	-4.542312	1.281951	0.215205
O	2.221616	-0.125168	-0.904900
O	3.976910	0.959774	2.688377
N	-4.490641	0.026300	0.758807
N	1.774896	0.887205	1.102646
N	3.889373	0.061285	0.595052
C	-4.515298	-2.299927	0.439725
C	-3.117495	-2.819397	0.696948
C	-4.043850	-2.554308	1.834183
C	-4.668344	-0.916612	-0.076712
C	-4.934881	-0.764439	-1.524480
C	-4.253341	-1.578968	-2.427083
C	-5.861225	0.149669	-2.025003
C	-4.467181	-1.475457	-3.791247
C	-6.096454	0.249983	-3.385292
C	-5.390625	-0.557454	-4.262991
C	-3.789662	2.157348	1.024478
C	-2.323188	1.821480	1.019319
C	-1.550042	1.982730	2.160174
C	-1.702853	1.337158	-0.125907
C	0.410319	1.181283	1.006038
C	-0.201886	1.675643	2.156191
C	-0.356328	1.014077	-0.146171
C	2.548626	0.266875	0.188726
C	5.953078	0.004741	1.812397
C	4.512189	0.402924	1.756470
C	6.909393	0.561990	0.978179
C	6.394638	-0.897935	2.768963
C	8.249384	0.243688	1.068771
C	7.722354	-1.253755	2.889983
C	8.643469	-0.672218	2.031898
H	-5.214895	-3.013331	0.017704
H	-2.298502	-2.127346	0.545002
H	-2.899748	-3.844696	0.426407
H	-4.473980	-3.401839	2.351034
H	-3.848260	-1.695258	2.459697
H	-3.532642	-2.299236	-2.062953
H	-6.420915	0.782624	-1.352097
H	-3.920410	-2.103684	-4.480511
H	-6.822712	0.956834	-3.761644
H	-3.965352	3.147957	0.597949
H	-4.173520	2.162422	2.050892
H	-2.004158	2.341969	3.076171
H	-2.279431	1.193492	-1.031453
H	0.376738	1.803242	3.063899
H	0.084387	0.634953	-1.053143
H	2.228338	1.127673	1.977320
H	4.427055	-0.421524	-0.108891
H	8.963867	0.706235	0.402592
H	8.024162	-1.970386	3.640776
H	9.688049	-0.937725	2.116610

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	1.727088
F2	C30	1.334427
F3	C31	1.328917
O4	N7	1.369245
O4	C20	1.409867
O5	C27	1.206918
O6	C29	1.210395
N7	C13	1.272302
N8	H50	1.014145
N8	C24	1.399245
N8	C27	1.348598
N9	H51	1.008832
N9	C27	1.415970
N9	C29	1.361436
C10	C12	1.493816
C10	C11	1.513230
C10	H35	1.084658
C10	C13	1.484483
C11	H37	1.082518
C11	H36	1.082946
C11	C12	1.490540
C12	H39	1.080505
C12	H38	1.081876
C13	C14	1.479943
C14	C16	1.394356
C14	C15	1.393789
C15	H40	1.082028
C15	C17	1.384697
C16	H41	1.080133
C16	C18	1.384118
C17	H42	1.081070
C17	C19	1.384926
C18	H43	1.081078
C18	C19	1.385823
C20	H44	1.092749
C20	C21	1.504453
C20	H45	1.095855
C21	C23	1.389578
C21	C22	1.387554
C22	H46	1.083663
C22	C25	1.382694
C23	C26	1.384890
C23	H47	1.083095
C24	C26	1.394020
C24	C25	1.393570
C25	H48	1.083984
C26	H49	1.077294
C28	C30	1.385996
C28	C31	1.387378
C28	C29	1.495941
C30	C32	1.380253
C31	C33	1.379885
C32	C34	1.386290
C32	H52	1.080847
C33	H53	1.080897
C33	C34	1.386704
C34	H54	1.081119

Total SCF energy

	Value	Units
Total Energy	-2014.63013784	Eh
Nuclear Repulsion	3358.55363089	Eh
Electronic Energy	-5373.18376873	Eh
One Electron Energy	-9436.16771501	Eh
Two Electron Energy	4062.98394628	Eh
Potential Energy	-4022.36191447	Eh
Kinetic Energy	2007.73177663	Eh
Virial Ratio	2.00343590
Dispersion correction	-0.026472121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.78721	21.73094	1.94373
y	-5.67905	5.06226	-0.61679
z	12.81279	-12.02358	0.78920
μ [Debye]			5.55798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63013784	Eh
Final Single Point Energy	-2014.65660996
Nuclear Repulsion	3358.55363089	Eh
Dispersion correction	-0.026472121	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License