Flucycloxuron_E_CONF64_gas

Title:	Flucycloxuron_E_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344075
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_CONF64_gas
Cl	-7.742044	-2.313544	3.318477
F	7.192265	2.721169	0.347353
F	5.951856	-1.732995	-0.300695
O	-4.143722	1.348548	-0.697681
O	2.316984	-0.111955	1.842523
O	4.743182	1.697034	-0.988139
N	-3.982812	0.433377	-1.697337
N	2.245393	1.226463	-0.016647
N	4.254829	0.401539	0.821085
C	-4.335640	-1.749271	-2.493405
C	-3.450074	-1.526409	-3.675053
C	-2.988683	-2.429676	-2.582232
C	-4.541877	-0.687576	-1.476629
C	-5.335006	-1.051212	-0.281107
C	-5.112094	-2.282896	0.330919
C	-6.328184	-0.222437	0.238078
C	-5.840459	-2.675067	1.441532
C	-7.074815	-0.610639	1.336988
C	-6.820937	-1.832979	1.938716
C	-3.261714	2.428614	-0.906072
C	-1.821783	2.064773	-0.673978
C	-1.451806	1.220504	0.365573
C	-0.817594	2.591645	-1.473807
C	0.875817	1.463062	-0.178807
C	-0.125622	0.913090	0.620693
C	0.512277	2.303105	-1.230029
C	2.845853	0.481260	0.934212
C	6.517212	0.509327	0.026186
C	5.089751	0.936565	-0.112191
C	7.528779	1.444360	0.202474
C	6.902778	-0.816787	-0.109347
C	8.860673	1.087665	0.263134
C	8.222481	-1.217366	-0.067656
C	9.196346	-0.250043	0.122382
H	-5.198182	-2.389618	-2.642014
H	-2.975735	-0.559905	-3.767939
H	-3.759127	-1.971270	-4.611584
H	-2.968736	-3.497739	-2.756697
H	-2.208383	-2.063278	-1.927382
H	-4.349500	-2.944948	-0.058166
H	-6.538791	0.731166	-0.223694
H	-5.648135	-3.627953	1.914519
H	-7.849030	0.036116	1.725839
H	-3.392236	2.844921	-1.910845
H	-3.584237	3.187064	-0.188265
H	-2.213365	0.781546	0.998126
H	-1.071851	3.237642	-2.305762
H	0.119360	0.254916	1.437501
H	1.276064	2.728634	-1.870719
H	2.863308	1.676840	-0.682691
H	4.654705	-0.183481	1.539191
H	9.615865	1.845625	0.416249
H	8.476746	-2.261089	-0.187221
H	10.236002	-0.544002	0.161386

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	1.727171
F2	C30	1.328335
F3	C31	1.334280
O4	N7	1.364823
O4	C20	1.409932
O5	C27	1.206911
O6	C29	1.210664
N7	C13	1.271928
N8	C24	1.399290
N8	H50	1.014038
N8	C27	1.349078
N9	C29	1.361746
N9	C27	1.415757
N9	H51	1.008873
C10	C11	1.493381
C10	H35	1.084485
C10	C12	1.511666
C10	C13	1.484440
C11	C12	1.490983
C11	H37	1.081899
C11	H36	1.080627
C12	H39	1.082564
C12	H38	1.082402
C13	C14	1.480053
C14	C16	1.393852
C14	C15	1.393309
C15	H40	1.082243
C15	C17	1.384838
C16	C18	1.384110
C16	H41	1.080253
C17	H42	1.081063
C17	C19	1.384789
C18	H43	1.081160
C18	C19	1.385874
C20	C21	1.503213
C20	H44	1.095407
C20	H45	1.092938
C21	C22	1.389367
C21	C23	1.387702
C22	C25	1.385046
C22	H46	1.082949
C23	H47	1.083563
C23	C26	1.382476
C24	C26	1.393880
C24	C25	1.394471
C25	H48	1.077211
C26	H49	1.083942
C28	C29	1.496438
C28	C31	1.387663
C28	C30	1.388752
C30	C32	1.380164
C31	C33	1.379789
C32	H52	1.080862
C32	C34	1.386344
C33	C34	1.385728
C33	H53	1.080881
C34	H54	1.081119

Total SCF energy

	Value	Units
Total Energy	-2014.63118536	Eh
Nuclear Repulsion	3307.99927944	Eh
Electronic Energy	-5322.63046480	Eh
One Electron Energy	-9335.08218084	Eh
Two Electron Energy	4012.45171604	Eh
Potential Energy	-4022.35797382	Eh
Kinetic Energy	2007.72678846	Eh
Virial Ratio	2.00343891
Dispersion correction	-0.025300834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.65286	17.71250	2.05964
y	-0.65900	0.29973	-0.35927
z	-18.64956	18.11139	-0.53817
μ [Debye]			5.48748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63118536	Eh
Final Single Point Energy	-2014.6564862
Nuclear Repulsion	3307.99927944	Eh
Dispersion correction	-0.025300834	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License