Flucycloxuron_E_CONF113_gas

Title:	Flucycloxuron_E_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344156
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_CONF113_gas
Cl	-6.668711	-1.159843	-5.455534
F	5.905621	-1.121537	3.314674
F	6.834572	1.784089	-0.208942
O	-4.252004	1.263662	0.086488
O	2.597355	0.029019	-1.168348
O	4.316240	1.232621	2.405047
N	-4.204807	0.099732	0.800639
N	2.112170	1.032943	0.835054
N	4.258837	0.297403	0.326703
C	-4.473187	-2.233128	0.854110
C	-3.100361	-2.855642	0.979152
C	-3.807375	-2.341270	2.186712
C	-4.601086	-0.926144	0.161943
C	-5.119047	-0.949577	-1.224327
C	-6.071621	-0.040204	-1.680873
C	-4.668804	-1.933713	-2.101976
C	-6.557745	-0.109526	-2.974672
C	-5.133132	-2.001465	-3.404771
C	-6.077788	-1.084674	-3.834570
C	-3.465717	2.234533	0.739849
C	-2.001720	1.891759	0.743988
C	-1.209858	2.172635	1.848105
C	-1.397924	1.298226	-0.357813
C	0.740769	1.291673	0.736567
C	0.142236	1.884733	1.846500
C	-0.046582	0.994831	-0.375353
C	2.909186	0.442089	-0.078164
C	6.324080	0.333582	1.543652
C	4.870117	0.680328	1.481538
C	6.791531	-0.548073	2.507491
C	7.264391	0.918089	0.710389
C	8.129093	-0.862152	2.633076
C	8.613530	0.642848	0.806614
C	9.033544	-0.256477	1.774275
H	-5.286757	-2.921761	0.653778
H	-2.262421	-2.279657	0.606731
H	-3.011996	-3.925350	0.838466
H	-4.216968	-3.059916	2.883874
H	-3.442872	-1.430092	2.638969
H	-6.455741	0.723592	-1.020584
H	-3.933714	-2.654776	-1.769138
H	-7.304021	0.594836	-3.314570
H	-4.764038	-2.761648	-4.079025
H	-3.645598	3.155187	0.179362
H	-3.819740	2.394021	1.764312
H	-1.651820	2.616792	2.732140
H	-1.991511	1.054834	-1.230412
H	0.736790	2.111323	2.724106
H	0.383173	0.533242	-1.248821
H	2.561959	1.311227	1.700514
H	4.814397	-0.172339	-0.372200
H	8.450994	-1.564916	3.388508
H	9.315086	1.125223	0.141027
H	10.085511	-0.489199	1.862600

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	1.726952
F2	C30	1.328624
F3	C31	1.334118
O4	N7	1.366372
O4	C20	1.409865
O5	C27	1.206800
O6	C29	1.210238
N7	C13	1.271767
N8	H50	1.014285
N8	C24	1.399065
N8	C27	1.348447
N9	C29	1.361594
N9	H51	1.008846
N9	C27	1.416478
C10	H35	1.084548
C10	C12	1.493596
C10	C11	1.512551
C10	C13	1.484473
C11	H37	1.082532
C11	C12	1.490855
C11	H36	1.082866
C12	H39	1.080576
C12	H38	1.081782
C13	C14	1.480060
C14	C15	1.393840
C14	C16	1.393381
C15	C17	1.383849
C15	H40	1.080238
C16	H41	1.082160
C16	C18	1.384726
C17	C19	1.385892
C17	H42	1.081011
C18	C19	1.384777
C18	H43	1.081077
C20	H44	1.092752
C20	C21	1.503595
C20	H45	1.095579
C21	C23	1.389538
C21	C22	1.387448
C22	H46	1.083570
C22	C25	1.382407
C23	C26	1.385093
C23	H47	1.083058
C24	C26	1.394418
C24	C25	1.393525
C25	H48	1.083988
C26	H49	1.077358
C28	C29	1.496028
C28	C30	1.387376
C28	C31	1.385699
C30	C32	1.379670
C31	C33	1.380287
C32	H52	1.080821
C32	C34	1.386511
C33	C34	1.386205
C33	H53	1.080682
C34	H54	1.081016

Total SCF energy

	Value	Units
Total Energy	-2014.63089939	Eh
Nuclear Repulsion	3323.01769239	Eh
Electronic Energy	-5337.64859179	Eh
One Electron Energy	-9365.09544918	Eh
Two Electron Energy	4027.44685740	Eh
Potential Energy	-4022.36931008	Eh
Kinetic Energy	2007.73841068	Eh
Virial Ratio	2.00343296
Dispersion correction	-0.025733852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.19063	20.14209	1.95146
y	-4.62305	4.13985	-0.48320
z	13.32576	-12.49959	0.82616
μ [Debye]			5.52467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63089939	Eh
Final Single Point Energy	-2014.65663325
Nuclear Repulsion	3323.01769239	Eh
Dispersion correction	-0.025733852	Eh

Report data

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