Flucycloxuron_E_CONF363_gas

Title:	Flucycloxuron_E_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344088
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_CONF363_gas
Cl	-3.127346	-3.917602	-4.476814
F	6.341955	2.564939	-0.954726
F	6.459012	-0.694446	2.386940
O	-4.097335	0.031310	0.649646
O	2.742793	1.672029	3.534896
O	4.190776	0.702332	-0.224487
N	-5.451930	-0.066013	0.698338
N	2.062394	1.120183	1.417228
N	4.317328	1.310126	1.968067
C	-7.438083	-0.914344	-0.227556
C	-8.290158	-0.065438	0.656837
C	-8.236072	0.231930	-0.803957
C	-5.955249	-0.825352	-0.191586
C	-5.217213	-1.589897	-1.222902
C	-5.746772	-1.657932	-2.511113
C	-4.029435	-2.274244	-0.961352
C	-5.108562	-2.361545	-3.517918
C	-3.391235	-2.995037	-1.955954
C	-3.929875	-3.029562	-3.232246
C	-3.641493	0.986890	1.584044
C	-2.141585	1.002250	1.548490
C	-1.419149	1.254957	2.705774
C	-1.430409	0.800281	0.369550
C	0.667986	1.105404	1.532420
C	-0.034156	1.316759	2.715975
C	-0.049714	0.846237	0.364192
C	2.965767	1.383678	2.384193
C	6.340965	0.945370	0.726622
C	4.844546	0.962209	0.760610
C	7.033944	1.737599	-0.179848
C	7.097083	0.098363	1.524383
C	8.410378	1.715802	-0.279382
C	8.473626	0.035815	1.452017
C	9.122042	0.856529	0.543329
H	-7.810383	-1.907344	-0.455596
H	-7.789622	0.610400	1.335227
H	-9.190167	-0.516618	1.052679
H	-9.095356	-0.003662	-1.418833
H	-7.684424	1.108282	-1.119437
H	-6.669222	-1.140965	-2.740679
H	-3.594030	-2.260459	0.026407
H	-5.526086	-2.391466	-4.514658
H	-2.475369	-3.526503	-1.737735
H	-4.044510	1.975589	1.332306
H	-3.995725	0.740711	2.590697
H	-1.944765	1.405774	3.641569
H	-1.950453	0.594445	-0.556500
H	0.482701	1.516053	3.639765
H	0.480016	0.677572	-0.566535
H	2.442694	0.904530	0.502149
H	4.952490	1.533399	2.719396
H	8.909649	2.360057	-0.989250
H	9.018851	-0.645253	2.090129
H	10.200453	0.824748	0.473830

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	1.726736
F2	C30	1.328072
F3	C31	1.334048
O4	N7	1.358959
O4	C20	1.412099
O5	C27	1.207055
O6	C29	1.210524
N7	C13	1.273535
N8	C24	1.399236
N8	C27	1.349272
N8	H50	1.014152
N9	C27	1.416082
N9	H51	1.008849
N9	C29	1.362702
C10	C13	1.485937
C10	H35	1.084739
C10	C11	1.492925
C10	C12	1.510950
C11	C12	1.491735
C11	H36	1.080512
C11	H37	1.081790
C12	H39	1.082514
C12	H38	1.082564
C13	C14	1.480824
C14	C16	1.395549
C14	C15	1.394471
C15	C17	1.384211
C15	H40	1.082067
C16	C18	1.384224
C16	H41	1.079553
C17	C19	1.384615
C17	H42	1.081070
C18	H43	1.081150
C18	C19	1.385730
C20	H45	1.095187
C20	C21	1.500408
C20	H44	1.096960
C21	C23	1.391568
C21	C22	1.387473
C22	H46	1.083850
C22	C25	1.386409
C23	C26	1.381470
C23	H47	1.081842
C24	C25	1.392292
C24	C26	1.395356
C25	H48	1.077148
C26	H49	1.084119
C28	C31	1.387645
C28	C29	1.496900
C28	C30	1.389077
C30	C32	1.380200
C31	C33	1.379862
C32	H52	1.080856
C32	C34	1.386243
C33	C34	1.385543
C33	H53	1.080884
C34	H54	1.081115

Total SCF energy

	Value	Units
Total Energy	-2014.63081190	Eh
Nuclear Repulsion	3266.35136404	Eh
Electronic Energy	-5280.98217593	Eh
One Electron Energy	-9251.55708135	Eh
Two Electron Energy	3970.57490542	Eh
Potential Energy	-4022.34011432	Eh
Kinetic Energy	2007.70930242	Eh
Virial Ratio	2.00344747
Dispersion correction	-0.024472123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.42098	42.73789	1.31692
y	6.45112	-6.25807	0.19304
z	8.45264	-8.55878	-0.10615
μ [Debye]			3.39385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6308119	Eh
Final Single Point Energy	-2014.65528402
Nuclear Repulsion	3266.35136404	Eh
Dispersion correction	-0.024472123	Eh

Report data

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