Flucycloxuron_E_CONF206_gas

Title:	Flucycloxuron_E_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344134
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_CONF206_gas
Cl	-4.693226	-0.264908	-6.038598
F	6.336896	1.414721	-0.026706
F	5.428190	-1.391326	3.586685
O	-4.689274	1.265977	0.288153
O	2.060314	-0.113744	-0.889308
O	3.865538	0.957020	2.682191
N	-4.729146	-0.005705	0.796716
N	1.641194	0.888633	1.129021
N	3.750480	0.071164	0.585365
C	-4.761555	-2.321793	0.406605
C	-3.456490	-2.877202	0.932245
C	-4.596736	-2.626776	1.859187
C	-4.787663	-0.921211	-0.085155
C	-4.793531	-0.726792	-1.552308
C	-3.975735	-1.538414	-2.337174
C	-5.589435	0.224621	-2.188420
C	-3.932683	-1.398849	-3.713781
C	-5.567279	0.362188	-3.565838
C	-4.732651	-0.445565	-4.321636
C	-3.941241	2.085947	1.155635
C	-2.472334	1.758802	1.126069
C	-1.688917	1.888635	2.264310
C	-1.857321	1.329004	-0.043496
C	0.270557	1.162572	1.059499
C	-0.336329	1.603108	2.234347
C	-0.506080	1.027837	-0.089844
C	2.403055	0.274617	0.200750
C	5.833145	0.016000	1.771095
C	4.390057	0.408108	1.739431
C	6.766140	0.552318	0.896838
C	6.303291	-0.860286	2.739318
C	8.108118	0.236284	0.956285
C	7.633906	-1.214985	2.828046
C	8.529693	-0.656991	1.928613
H	-5.369177	-3.007082	-0.174083
H	-2.615637	-2.196371	0.973383
H	-3.200578	-3.898212	0.679712
H	-5.138145	-3.479946	2.245677
H	-4.525646	-1.790236	2.539378
H	-3.348039	-2.283244	-1.866022
H	-6.248333	0.858422	-1.613335
H	-3.281731	-2.025336	-4.307455
H	-6.194700	1.097945	-4.049379
H	-4.118268	3.103958	0.799967
H	-4.326333	2.016802	2.179124
H	-2.137550	2.207124	3.197958
H	-2.440178	1.214375	-0.948987
H	0.250517	1.705648	3.139916
H	-0.070121	0.691245	-1.015757
H	2.106251	1.123072	1.999197
H	4.277983	-0.405126	-0.130579
H	8.802825	0.682893	0.259018
H	7.957698	-1.912972	3.587067
H	9.575982	-0.922168	1.988470

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	1.726890
F2	C30	1.334512
F3	C31	1.328848
O4	N7	1.370183
O4	C20	1.408698
O5	C27	1.206865
O6	C29	1.210463
N7	C13	1.272506
N8	H50	1.014123
N8	C24	1.399472
N8	C27	1.348753
N9	H51	1.008805
N9	C27	1.415936
N9	C29	1.361785
C10	C11	1.512604
C10	C12	1.493377
C10	H35	1.084446
C10	C13	1.484634
C11	H36	1.082708
C11	H37	1.082463
C11	C12	1.490670
C12	H39	1.080515
C12	H38	1.081849
C13	C14	1.479990
C14	C16	1.394019
C14	C15	1.394107
C15	C17	1.384333
C15	H40	1.082016
C16	C18	1.384448
C16	H41	1.080080
C17	H42	1.081052
C17	C19	1.384986
C18	C19	1.385749
C18	H43	1.081114
C20	H44	1.092788
C20	C21	1.505186
C20	H45	1.095722
C21	C23	1.389550
C21	C22	1.387873
C22	H46	1.083700
C22	C25	1.382721
C23	C26	1.385172
C23	H47	1.082948
C24	C26	1.393667
C24	C25	1.393790
C25	H48	1.083955
C26	H49	1.077344
C28	C30	1.386522
C28	C31	1.387937
C28	C29	1.495745
C30	C32	1.379970
C31	C33	1.379935
C32	C34	1.386033
C32	H52	1.080860
C33	H53	1.080805
C33	C34	1.386640
C34	H54	1.081028

Total SCF energy

	Value	Units
Total Energy	-2014.62990998	Eh
Nuclear Repulsion	3375.34959076	Eh
Electronic Energy	-5389.97950073	Eh
One Electron Energy	-9469.76819026	Eh
Two Electron Energy	4079.78868953	Eh
Potential Energy	-4022.36209516	Eh
Kinetic Energy	2007.73218519	Eh
Virial Ratio	2.00343558
Dispersion correction	-0.026664634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.89309	24.79699	1.90390
y	-6.36866	5.71660	-0.65206
z	13.55285	-12.81073	0.74212
μ [Debye]			5.45200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62990998	Eh
Final Single Point Energy	-2014.65657461
Nuclear Repulsion	3375.34959076	Eh
Dispersion correction	-0.026664634	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License