Flucycloxuron_E_CONF108_gas

Title:	Flucycloxuron_E_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344158
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_CONF108_gas
Cl	-8.941828	-0.877855	2.711215
F	7.116430	2.515698	0.169466
F	6.557619	-2.106586	0.311336
O	-3.798298	1.003114	-0.865142
O	2.848936	1.733236	2.086897
O	4.864705	0.040571	-1.120368
N	-3.517084	-0.207655	-1.417895
N	2.546794	0.991095	-0.061030
N	4.624845	0.901777	0.978549
C	-4.088496	-2.469563	-1.708495
C	-4.404130	-2.642777	-3.176255
C	-2.991903	-2.679770	-2.700231
C	-4.299643	-1.146331	-1.065867
C	-5.430374	-1.040443	-0.116589
C	-5.324247	-0.392584	1.112986
C	-6.642277	-1.644424	-0.445318
C	-6.396535	-0.350142	1.987334
C	-7.728086	-1.591658	0.412131
C	-7.597207	-0.942506	1.628201
C	-2.910345	1.978096	-1.385820
C	-1.477244	1.738443	-1.014769
C	-1.001778	2.042352	0.254062
C	-0.589730	1.176037	-1.923105
C	1.196342	1.259332	-0.304538
C	0.314722	1.813842	0.622044
C	0.726896	0.942345	-1.579281
C	3.254091	1.249884	1.058309
C	6.794185	0.209066	0.236638
C	5.334232	0.369655	-0.054721
C	7.646033	1.299412	0.306293
C	7.361722	-1.049098	0.363975
C	9.005718	1.166798	0.501587
C	8.714350	-1.230930	0.567886
C	9.528830	-0.110475	0.631572
H	-4.334730	-3.310494	-1.069873
H	-4.731303	-1.762247	-3.714214
H	-4.874930	-3.564812	-3.492354
H	-2.484253	-3.634793	-2.676655
H	-2.353866	-1.835673	-2.919989
H	-4.393269	0.070869	1.405231
H	-6.746452	-2.156827	-1.393068
H	-6.300069	0.145026	2.943548
H	-8.666543	-2.052477	0.137065
H	-3.015977	2.037824	-2.474152
H	-3.269303	2.919387	-0.965813
H	-1.672544	2.477765	0.985632
H	-0.932758	0.914937	-2.916282
H	0.644806	2.070172	1.615043
H	1.400347	0.508064	-2.309100
H	3.065104	0.567654	-0.823095
H	5.119693	1.111292	1.832552
H	9.636377	2.043420	0.544810
H	9.117127	-2.228483	0.672341
H	10.591445	-0.235567	0.785875

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	1.727746
F2	C30	1.333624
F3	C31	1.329524
O4	N7	1.360360
O4	C20	1.417800
O5	C27	1.206554
O6	C29	1.210106
N7	C13	1.271784
N8	C24	1.398202
N8	C27	1.349133
N8	H50	1.014244
N9	C29	1.361628
N9	C27	1.416512
N9	H51	1.009006
C10	C13	1.486101
C10	H35	1.084267
C10	C12	1.493400
C10	C11	1.511273
C11	C12	1.490756
C11	H36	1.082486
C11	H37	1.082460
C12	H39	1.080687
C12	H38	1.081819
C13	C14	1.480167
C14	C15	1.393858
C14	C16	1.393400
C15	H40	1.080239
C15	C17	1.384228
C16	C18	1.384552
C16	H41	1.082423
C17	H42	1.081130
C17	C19	1.386176
C18	H43	1.081072
C18	C19	1.384685
C20	H44	1.095076
C20	C21	1.499630
C20	H45	1.091460
C21	C22	1.388654
C21	C23	1.388905
C22	C25	1.385929
C22	H46	1.083839
C23	C26	1.380699
C23	H47	1.082701
C24	C26	1.394930
C24	C25	1.394019
C25	H48	1.077361
C26	H49	1.083869
C28	C29	1.497378
C28	C31	1.386106
C28	C30	1.385407
C30	C32	1.380025
C31	C33	1.379944
C32	H52	1.080771
C32	C34	1.386351
C33	H53	1.080857
C33	C34	1.386670
C34	H54	1.081022

Total SCF energy

	Value	Units
Total Energy	-2014.63048957	Eh
Nuclear Repulsion	3270.59120791	Eh
Electronic Energy	-5285.22169747	Eh
One Electron Energy	-9260.16912439	Eh
Two Electron Energy	3974.94742691	Eh
Potential Energy	-4022.36500725	Eh
Kinetic Energy	2007.73451768	Eh
Virial Ratio	2.00343470
Dispersion correction	-0.024991600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.88857	17.03780	2.14924
y	-5.15682	4.67378	-0.48304
z	-17.59140	17.23663	-0.35477
μ [Debye]			5.67135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63048957	Eh
Final Single Point Energy	-2014.65548117
Nuclear Repulsion	3270.59120791	Eh
Dispersion correction	-0.024991600	Eh

Report data

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