Flucycloxuron_E_CONF377_gas

Title:	Flucycloxuron_E_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344082
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_CONF377_gas
Cl	-2.184797	-1.051839	-4.962339
F	5.682552	1.083326	3.003344
F	4.593829	-1.655247	-0.615193
O	-5.099069	1.351603	0.145914
O	1.822715	1.951967	-1.195353
O	3.004531	0.009341	2.269047
N	-5.181848	0.259722	0.979936
N	1.072787	1.333632	0.880059
N	3.257132	0.911694	0.190777
C	-4.930745	-2.050805	1.217998
C	-5.224369	-3.375908	0.566793
C	-3.883660	-3.131040	1.163996
C	-4.789439	-0.814568	0.422453
C	-4.168826	-0.872514	-0.925002
C	-2.807960	-0.616338	-1.054249
C	-4.909863	-1.175331	-2.059905
C	-2.191682	-0.667258	-2.293246
C	-4.304544	-1.233328	-3.305744
C	-2.946561	-0.980080	-3.412215
C	-4.517626	2.437890	0.842754
C	-3.026223	2.275948	0.904117
C	-2.232137	2.661207	-0.167865
C	-2.413910	1.609509	1.958989
C	-0.277501	1.696707	0.835094
C	-0.874681	2.390975	-0.216551
C	-1.061224	1.322120	1.927842
C	1.983548	1.448046	-0.110501
C	5.092628	-0.260328	1.191085
C	3.678587	0.219084	1.286127
C	6.045135	0.178277	2.100590
C	5.497591	-1.200136	0.254946
C	7.349448	-0.270863	2.076669
C	6.788722	-1.684288	0.200130
C	7.709621	-1.207257	1.119567
H	-5.394332	-1.876728	2.181403
H	-5.292204	-3.416019	-0.512375
H	-5.914937	-4.032609	1.078616
H	-3.628959	-3.615870	2.096907
H	-3.048275	-3.000934	0.488364
H	-2.221177	-0.363774	-0.180071
H	-5.973630	-1.358692	-1.977577
H	-1.135658	-0.453542	-2.385520
H	-4.885621	-1.467222	-4.186894
H	-4.790228	3.328423	0.273702
H	-4.953355	2.523442	1.843680
H	-2.684382	3.173575	-1.008486
H	-3.003807	1.288214	2.808419
H	-0.299330	2.706740	-1.070517
H	-0.610577	0.789327	2.757525
H	1.390538	0.870300	1.724310
H	3.911426	1.049664	-0.564778
H	8.064350	0.106437	2.794243
H	7.060531	-2.420537	-0.542997
H	8.726761	-1.572363	1.090240

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	1.728675
F2	C30	1.328738
F3	C31	1.334561
O4	C20	1.415515
O4	N7	1.376463
O5	C27	1.206941
O6	C29	1.210155
N7	C13	1.272349
N8	C24	1.398972
N8	H50	1.014102
N8	C27	1.350476
N9	C29	1.362764
N9	C27	1.414376
N9	H51	1.008960
C10	C12	1.505394
C10	C11	1.505384
C10	H35	1.083220
C10	C13	1.476869
C11	H37	1.081713
C11	C12	1.487989
C11	H36	1.082042
C12	H39	1.082254
C12	H38	1.081784
C13	C14	1.484639
C14	C15	1.390787
C14	C16	1.388826
C15	C17	1.384740
C15	H40	1.082723
C16	H41	1.082589
C16	C18	1.386322
C17	H42	1.081377
C17	C19	1.385565
C18	H43	1.081102
C18	C19	1.385492
C20	C21	1.501424
C20	H45	1.095003
C20	H44	1.091412
C21	C23	1.389900
C21	C22	1.388576
C22	H46	1.083370
C22	C25	1.384949
C23	H47	1.082931
C23	C26	1.383229
C24	C26	1.395935
C24	C25	1.394485
C25	H48	1.077030
C26	H49	1.084124
C28	C29	1.496122
C28	C30	1.388108
C28	C31	1.386936
C30	C32	1.379685
C31	C33	1.380010
C32	H52	1.080904
C32	C34	1.386579
C33	H53	1.080824
C33	C34	1.385993
C34	H54	1.081081

Total SCF energy

	Value	Units
Total Energy	-2014.62711833	Eh
Nuclear Repulsion	3506.60826099	Eh
Electronic Energy	-5521.23537932	Eh
One Electron Energy	-9732.05634679	Eh
Two Electron Energy	4210.82096747	Eh
Potential Energy	-4022.36217417	Eh
Kinetic Energy	2007.73505584	Eh
Virial Ratio	2.00343275
Dispersion correction	-0.029582509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18836	30.13256	1.94420
y	-5.01653	4.10693	-0.90960
z	11.45608	-10.80485	0.65123
μ [Debye]			5.70145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62711833	Eh
Final Single Point Energy	-2014.65670084
Nuclear Repulsion	3506.60826099	Eh
Dispersion correction	-0.029582509	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License