Flucycloxuron_E_CONF316_gas

Title:	Flucycloxuron_E_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344116
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_CONF316_gas
Cl	-6.304746	-1.456108	-5.265341
F	6.407445	1.158119	3.586006
F	6.267440	-0.841630	-0.631091
O	-4.187458	1.134736	0.076432
O	3.033324	2.309028	-1.025765
O	4.061615	-0.001169	2.252794
N	-4.221311	0.107745	0.971731
N	2.141854	1.227084	0.788330
N	4.430966	1.233768	0.373517
C	-4.766788	-2.127735	1.388656
C	-5.863122	-3.150759	1.272212
C	-4.469852	-3.518213	0.896396
C	-4.680950	-0.968941	0.476799
C	-5.092078	-1.102552	-0.942950
C	-6.426830	-0.993406	-1.312447
C	-4.135273	-1.314794	-1.929466
C	-6.807498	-1.103514	-2.640648
C	-4.501752	-1.429950	-3.259873
C	-5.839367	-1.321949	-3.606419
C	-3.471775	2.224687	0.630834
C	-1.990056	1.989352	0.661210
C	-1.386294	1.350204	1.738982
C	-1.183993	2.365615	-0.404548
C	0.776382	1.507955	0.678263
C	-0.025937	1.113058	1.749899
C	0.183413	2.138744	-0.412806
C	3.135084	1.641781	-0.025454
C	6.283817	0.171730	1.473977
C	4.814505	0.446314	1.416624
C	7.018815	0.503270	2.605047
C	6.954634	-0.497361	0.460434
C	8.360246	0.203330	2.727386
C	8.292040	-0.827067	0.544525
C	8.986747	-0.468405	1.688848
H	-4.435877	-1.892681	2.392999
H	-6.587437	-3.047080	0.475128
H	-6.274250	-3.537305	2.195173
H	-3.902724	-4.165780	1.551450
H	-4.251529	-3.650082	-0.155703
H	-7.180818	-0.806667	-0.558395
H	-3.090082	-1.383666	-1.656485
H	-7.847261	-1.012356	-2.922324
H	-3.752958	-1.594051	-4.022256
H	-3.711300	3.070989	-0.014969
H	-3.849795	2.447910	1.633185
H	-1.987906	1.031451	2.580374
H	-1.628970	2.857073	-1.261803
H	0.422615	0.620849	2.605365
H	0.772404	2.455330	-1.257468
H	2.428661	0.685025	1.596317
H	5.142855	1.575584	-0.254393
H	8.898619	0.490801	3.619532
H	8.771896	-1.357417	-0.265840
H	10.035579	-0.716663	1.773209

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	1.728178
F2	C30	1.328488
F3	C31	1.334984
O4	C20	1.416883
O4	N7	1.362871
O5	C27	1.206729
O6	C29	1.210894
N7	C13	1.271015
N8	H50	1.014361
N8	C24	1.398398
N8	C27	1.349342
N9	C27	1.415967
N9	H51	1.008908
N9	C29	1.362079
C10	C12	1.504633
C10	C11	1.504023
C10	H35	1.083262
C10	C13	1.477043
C11	H36	1.082000
C11	C12	1.489114
C11	H37	1.081805
C12	H38	1.081699
C12	H39	1.082574
C13	C14	1.484104
C14	C16	1.390588
C14	C15	1.389246
C15	H40	1.082573
C15	C17	1.386055
C16	H41	1.082445
C16	C18	1.384756
C17	H42	1.081091
C17	C19	1.384812
C18	C19	1.385991
C18	H43	1.081133
C20	C21	1.500599
C20	H45	1.094274
C20	H44	1.091174
C21	C22	1.390910
C21	C23	1.388219
C22	C25	1.380916
C22	H46	1.082350
C23	H47	1.083707
C23	C26	1.386123
C24	C25	1.395730
C24	C26	1.392817
C25	H48	1.084108
C26	H49	1.077307
C28	C31	1.387425
C28	C29	1.495849
C28	C30	1.389050
C30	C32	1.379988
C31	C33	1.380012
C32	C34	1.386468
C32	H52	1.080930
C33	C34	1.385905
C33	H53	1.080844
C34	H54	1.081109

Total SCF energy

	Value	Units
Total Energy	-2014.63065558	Eh
Nuclear Repulsion	3301.38646340	Eh
Electronic Energy	-5316.01711898	Eh
One Electron Energy	-9321.79532813	Eh
Two Electron Energy	4005.77820915	Eh
Potential Energy	-4022.37196689	Eh
Kinetic Energy	2007.74131131	Eh
Virial Ratio	2.00343139
Dispersion correction	-0.025366652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.03499	25.88123	1.84624
y	-5.69281	4.98727	-0.70553
z	11.95138	-11.10010	0.85128
μ [Debye]			5.46992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63065558	Eh
Final Single Point Energy	-2014.65602223
Nuclear Repulsion	3301.3864634	Eh
Dispersion correction	-0.025366652	Eh

Report data

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