Flucycloxuron_E_CONF43_gas

Title:	Flucycloxuron_E_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344080
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_CONF43_gas
Cl	-6.065103	-2.456785	-5.609454
F	5.863755	-1.811037	1.212425
F	6.822094	2.745742	1.226802
O	-4.127405	1.267339	-0.564980
O	2.159222	0.608411	3.254616
O	4.488598	1.154672	-0.134856
N	-4.333863	0.339115	0.408417
N	2.035345	1.212177	1.046213
N	4.057107	0.633818	2.043350
C	-4.922329	-1.853558	1.014810
C	-3.689642	-2.484835	1.621120
C	-4.575635	-1.617875	2.448821
C	-4.760384	-0.785586	-0.005670
C	-5.070198	-1.152811	-1.405598
C	-4.674086	-2.402105	-1.879653
C	-5.788217	-0.318020	-2.260635
C	-4.964463	-2.807162	-3.171324
C	-6.101195	-0.719317	-3.547751
C	-5.681207	-1.959938	-3.999825
C	-3.446559	2.381613	-0.010733
C	-2.008998	2.086386	0.299317
C	-1.609195	1.705700	1.572658
C	-1.038617	2.146746	-0.694640
C	0.673668	1.478256	0.867807
C	-0.289463	1.403774	1.871884
C	0.281346	1.851657	-0.418591
C	2.658198	0.815903	2.175791
C	6.301707	0.476324	1.227237
C	4.861943	0.790335	0.956361
C	6.757751	-0.827748	1.322168
C	7.244536	1.487541	1.319809
C	8.089103	-1.134147	1.519795
C	8.584866	1.230691	1.524278
C	8.995634	-0.090232	1.621581
H	-5.750096	-2.526309	0.819177
H	-2.732636	-2.078135	1.319922
H	-3.694563	-3.553913	1.791000
H	-5.206225	-2.088908	3.191071
H	-4.215931	-0.635800	2.720294
H	-4.118428	-3.069141	-1.233352
H	-6.127567	0.649140	-1.920310
H	-4.638732	-3.774177	-3.528473
H	-6.669274	-0.068587	-4.197883
H	-3.524465	3.159021	-0.772840
H	-3.970731	2.731744	0.883585
H	-2.347138	1.641164	2.362636
H	-1.314414	2.431811	-1.702758
H	-0.021903	1.117411	2.875330
H	1.018696	1.913952	-1.210705
H	2.629486	1.338021	0.233962
H	4.484879	0.342276	2.909441
H	8.405387	-2.165425	1.586585
H	9.287499	2.048314	1.603072
H	10.042494	-0.309844	1.778465

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	1.727755
F2	C30	1.333465
F3	C31	1.330480
O4	C20	1.418572
O4	N7	1.360782
O5	C27	1.206604
O6	C29	1.209497
N7	C13	1.272140
N8	C24	1.398853
N8	H50	1.014195
N8	C27	1.349417
N9	H51	1.009009
N9	C27	1.416913
N9	C29	1.361545
C10	H35	1.084465
C10	C12	1.494032
C10	C11	1.511833
C10	C13	1.485991
C11	H37	1.082502
C11	H36	1.082583
C11	C12	1.490534
C12	H38	1.081874
C12	H39	1.080535
C13	C14	1.480080
C14	C16	1.394100
C14	C15	1.393689
C15	H40	1.082311
C15	C17	1.384487
C16	C18	1.384074
C16	H41	1.079990
C17	C19	1.384891
C17	H42	1.081099
C18	H43	1.081127
C18	C19	1.385605
C20	H45	1.094145
C20	C21	1.499957
C20	H44	1.091439
C21	C22	1.387862
C21	C23	1.390408
C22	C25	1.386502
C22	H46	1.082954
C23	H47	1.083341
C23	C26	1.380429
C24	C26	1.395767
C24	C25	1.393320
C25	H48	1.077263
C26	H49	1.083979
C28	C30	1.384771
C28	C29	1.498298
C28	C31	1.385661
C30	C32	1.380375
C31	C33	1.379951
C32	C34	1.386332
C32	H52	1.080755
C33	H53	1.080930
C33	C34	1.386736
C34	H54	1.081091

Total SCF energy

	Value	Units
Total Energy	-2014.63113323	Eh
Nuclear Repulsion	3302.56371839	Eh
Electronic Energy	-5317.19485161	Eh
One Electron Energy	-9324.14200550	Eh
Two Electron Energy	4006.94715389	Eh
Potential Energy	-4022.35915156	Eh
Kinetic Energy	2007.72801834	Eh
Virial Ratio	2.00343827
Dispersion correction	-0.025240898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60618	23.52682	1.92064
y	-0.33467	0.02890	-0.30577
z	14.42104	-13.82100	0.60004
μ [Debye]			5.17329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63113323	Eh
Final Single Point Energy	-2014.65637412
Nuclear Repulsion	3302.56371839	Eh
Dispersion correction	-0.025240898	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License