Flucycloxuron_E_CONF65_gas

Title:	Flucycloxuron_E_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344074
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_CONF65_gas
Cl	-7.221481	-5.002722	1.689479
F	6.761507	2.056851	2.339645
F	6.410411	-0.247849	-1.700101
O	-4.086074	0.627647	0.583212
O	2.743396	2.793566	-1.523759
O	4.476568	0.355823	1.342622
N	-4.030242	0.533848	-0.773887
N	2.236578	1.430730	0.248713
N	4.428884	1.734019	-0.472508
C	-4.662633	-0.600292	-2.735593
C	-5.567024	0.335432	-3.505329
C	-4.085222	0.462689	-3.611575
C	-4.596228	-0.497849	-1.255324
C	-5.233285	-1.589633	-0.484956
C	-6.474376	-2.070848	-0.895142
C	-4.615991	-2.191021	0.610303
C	-7.097855	-3.111581	-0.227634
C	-5.220472	-3.244025	1.274337
C	-6.462392	-3.694613	0.855572
C	-3.404539	1.798138	0.998369
C	-1.922332	1.723473	0.783249
C	-1.116505	0.963614	1.624429
C	-1.314712	2.381096	-0.275982
C	0.849141	1.564291	0.360633
C	0.246362	0.884191	1.420959
C	0.052388	2.318297	-0.497313
C	3.054888	2.037562	-0.636524
C	6.536217	0.904458	0.325675
C	5.045549	0.955061	0.458188
C	7.345370	1.425064	1.325398
C	7.167721	0.266708	-0.730534
C	8.721367	1.330698	1.285235
C	8.539780	0.138834	-0.807377
C	9.308370	0.677580	0.212025
H	-4.610887	-1.618097	-3.105920
H	-6.096872	1.086478	-2.933532
H	-6.120590	-0.065022	-4.344961
H	-3.607631	0.139122	-4.526712
H	-3.606861	1.300934	-3.125684
H	-6.969549	-1.621261	-1.746278
H	-3.646080	-1.849905	0.942190
H	-8.066696	-3.467674	-0.549072
H	-4.728798	-3.712157	2.115737
H	-3.820435	2.674436	0.491185
H	-3.638781	1.885477	2.060986
H	-1.556429	0.430575	2.459198
H	-1.923306	2.964309	-0.955919
H	0.853823	0.293919	2.097450
H	0.483489	2.850129	-1.328952
H	2.689935	0.839863	0.937152
H	5.004895	2.210105	-1.150355
H	9.316358	1.757896	2.079970
H	8.989633	-0.375441	-1.644916
H	10.384822	0.587737	0.169085

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	1.727069
F2	C30	1.329943
F3	C31	1.333547
O4	N7	1.361482
O4	C20	1.416649
O5	C27	1.206547
O6	C29	1.210392
N7	C13	1.271425
N8	C24	1.398337
N8	C27	1.349637
N8	H50	1.014201
N9	C27	1.416653
N9	H51	1.008922
N9	C29	1.361340
C10	C13	1.485295
C10	H35	1.084319
C10	C12	1.493545
C10	C11	1.511951
C11	C12	1.491047
C11	H36	1.082479
C11	H37	1.082488
C12	H39	1.080543
C12	H38	1.081788
C13	C14	1.480304
C14	C15	1.392885
C14	C16	1.393668
C15	C17	1.384709
C15	H40	1.082477
C16	H41	1.080387
C16	C18	1.383892
C17	C19	1.384585
C17	H42	1.081100
C18	H43	1.081131
C18	C19	1.385914
C20	H45	1.091628
C20	C21	1.499596
C20	H44	1.094579
C21	C23	1.386954
C21	C22	1.390801
C22	H46	1.083745
C22	C25	1.380259
C23	C26	1.386324
C23	H47	1.082977
C24	C26	1.392628
C24	C25	1.396485
C25	H48	1.084006
C26	H49	1.077180
C28	C29	1.497402
C28	C31	1.386037
C28	C30	1.387518
C30	C32	1.379814
C31	C33	1.380146
C32	H52	1.080794
C32	C34	1.386692
C33	H53	1.080888
C33	C34	1.385698
C34	H54	1.081048

Total SCF energy

	Value	Units
Total Energy	-2014.63103637	Eh
Nuclear Repulsion	3275.70742500	Eh
Electronic Energy	-5290.33846138	Eh
One Electron Energy	-9270.40788773	Eh
Two Electron Energy	3980.06942635	Eh
Potential Energy	-4022.36699039	Eh
Kinetic Energy	2007.73595402	Eh
Virial Ratio	2.00343426
Dispersion correction	-0.024992966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.89120	23.88188	1.99068
y	10.59532	-10.49033	0.10499
z	-14.26258	13.91863	-0.34395
μ [Debye]			5.14182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63103637	Eh
Final Single Point Energy	-2014.65602934
Nuclear Repulsion	3275.707425	Eh
Dispersion correction	-0.024992966	Eh

Report data

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