Flucycloxuron_E_CONF298_gas

Title:	Flucycloxuron_E_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344123
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_CONF298_gas
Cl	-5.526144	-1.652895	-5.430638
F	6.130153	0.660686	3.760000
F	6.268829	-0.375143	-0.787906
O	-4.326271	1.185744	0.110048
O	2.925860	2.672287	-0.679085
O	3.902042	-0.251380	2.095054
N	-4.445564	0.164786	1.005488
N	1.990328	1.228885	0.834546
N	4.294347	1.352036	0.522424
C	-4.985112	-2.081016	1.376579
C	-6.039370	-3.124054	1.120929
C	-4.601186	-3.473701	0.956531
C	-4.795847	-0.932200	0.467277
C	-4.988982	-1.102701	-0.993979
C	-3.895585	-1.375326	-1.808574
C	-6.247251	-0.986100	-1.571508
C	-4.054401	-1.548298	-3.173274
C	-6.420126	-1.153518	-2.936433
C	-5.319612	-1.437177	-3.728416
C	-3.620135	2.260915	0.703538
C	-2.138214	2.023105	0.736042
C	-1.559911	1.221018	1.715420
C	-1.305693	2.561850	-0.234592
C	0.627792	1.533636	0.742746
C	-0.200764	0.977146	1.718470
C	0.062115	2.334782	-0.245452
C	3.005527	1.814031	0.165384
C	6.146591	0.167010	1.478454
C	4.667824	0.382370	1.404222
C	6.819147	0.289015	2.687435
C	6.897138	-0.222499	0.378876
C	8.176434	0.066348	2.802231
C	8.253270	-0.466807	0.448859
C	8.885107	-0.312886	1.672554
H	-4.806442	-1.825560	2.414090
H	-6.640870	-3.041703	0.225278
H	-6.575274	-3.502993	1.980828
H	-4.125925	-4.100762	1.698903
H	-4.232122	-3.620521	-0.050294
H	-2.907222	-1.447989	-1.373241
H	-7.104273	-0.754294	-0.952090
H	-3.200712	-1.761046	-3.801496
H	-7.401445	-1.059392	-3.380138
H	-3.852035	3.129049	0.084403
H	-4.008958	2.448566	1.708891
H	-2.180092	0.780138	2.485004
H	-1.729346	3.184376	-1.013919
H	0.226787	0.354366	2.495995
H	0.670819	2.780809	-1.014215
H	2.254441	0.537542	1.527526
H	5.017118	1.836387	0.011882
H	8.663895	0.188369	3.759151
H	8.795319	-0.773760	-0.434447
H	9.948206	-0.494132	1.748340

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	1.728221
F2	C30	1.327873
F3	C31	1.333961
O4	C20	1.416634
O4	N7	1.363231
O5	C27	1.206681
O6	C29	1.210500
N7	C13	1.271121
N8	H50	1.013870
N8	C24	1.399216
N8	C27	1.349371
N9	H51	1.008785
N9	C27	1.414911
N9	C29	1.362830
C10	H35	1.083333
C10	C11	1.504907
C10	C12	1.504464
C10	C13	1.477305
C11	H36	1.082023
C11	H37	1.081764
C11	C12	1.489179
C12	H38	1.081755
C12	H39	1.082340
C13	C14	1.483793
C14	C15	1.390470
C14	C16	1.389380
C15	C17	1.384756
C15	H40	1.082431
C16	H41	1.082543
C16	C18	1.385978
C17	H42	1.081069
C17	C19	1.386106
C18	H43	1.081074
C18	C19	1.385219
C20	C21	1.501233
C20	H45	1.094135
C20	H44	1.091221
C21	C22	1.391747
C21	C23	1.387612
C22	C25	1.380856
C22	H46	1.082247
C23	H47	1.083684
C23	C26	1.386570
C24	C25	1.395788
C24	C26	1.392250
C25	H48	1.084066
C26	H49	1.077245
C28	C31	1.387123
C28	C29	1.496209
C28	C30	1.388831
C30	C32	1.380213
C31	C33	1.379738
C32	C34	1.386436
C32	H52	1.080835
C33	C34	1.385763
C33	H53	1.080864
C34	H54	1.081098

Total SCF energy

	Value	Units
Total Energy	-2014.63008955	Eh
Nuclear Repulsion	3314.86354744	Eh
Electronic Energy	-5329.49363699	Eh
One Electron Energy	-9348.70364889	Eh
Two Electron Energy	4019.21001190	Eh
Potential Energy	-4022.37431184	Eh
Kinetic Energy	2007.74422229	Eh
Virial Ratio	2.00342965
Dispersion correction	-0.025555964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.85579	27.64709	1.79130
y	-4.83157	4.16643	-0.66514
z	12.18002	-11.35722	0.82280
μ [Debye]			5.28801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63008955	Eh
Final Single Point Energy	-2014.65564551
Nuclear Repulsion	3314.86354744	Eh
Dispersion correction	-0.025555964	Eh

Report data

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