Flucycloxuron_Z_CONF1_gas

Title:	Flucycloxuron_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343816
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_Z_CONF1_gas
Cl	6.304276	4.584496	-0.627924
F	-4.981023	2.380509	1.400253
F	-7.154528	-1.334825	-0.371995
O	3.892058	-2.996749	-0.269086
O	-2.335458	0.521910	-2.257103
O	-4.322426	-1.034150	1.036379
N	4.183498	-1.697971	-0.524797
N	-2.128289	-1.021500	-0.574436
N	-4.029577	0.301345	-0.789702
C	5.251659	-1.819426	1.659972
C	5.126255	-1.139025	2.990635
C	4.196582	-2.251034	2.633145
C	4.842006	-1.129423	0.406228
C	5.194239	0.283118	0.166068
C	6.314597	0.853066	0.764883
C	4.420509	1.076657	-0.682118
C	6.665421	2.171119	0.521278
C	4.756484	2.394476	-0.928165
C	5.881632	2.936574	-0.324858
C	2.977499	-3.472269	-1.243695
C	1.625652	-2.835753	-1.112365
C	0.748351	-3.226160	-0.106474
C	1.232003	-1.802751	-1.950568
C	-0.867536	-1.577890	-0.810770
C	-0.478332	-2.611002	0.043943
C	0.004103	-1.172346	-1.818723
C	-2.748980	-0.052567	-1.280013
C	-6.033967	0.510550	0.499542
C	-4.712133	-0.163242	0.293027
C	-6.119251	1.764835	1.079666
C	-7.222195	-0.129014	0.186835
C	-7.326751	2.383310	1.332442
C	-8.453324	0.450596	0.416987
C	-8.491284	1.711363	0.993480
H	6.085878	-2.504873	1.542371
H	4.725108	-0.133549	3.010749
H	5.896684	-1.320995	3.728594
H	4.318632	-3.212233	3.114222
H	3.169064	-1.998877	2.405380
H	6.932765	0.261437	1.426834
H	3.538475	0.655935	-1.145424
H	7.542548	2.597869	0.987309
H	4.143148	3.001159	-1.579791
H	3.382118	-3.316041	-2.248205
H	2.922452	-4.547713	-1.066079
H	1.023014	-4.024998	0.572127
H	1.903771	-1.471964	-2.733034
H	-1.146542	-2.938205	0.832323
H	-0.262688	-0.377346	-2.494922
H	-2.643147	-1.390234	0.217785
H	-4.464185	1.021658	-1.346795
H	-7.351305	3.363191	1.787693
H	-9.359044	-0.076043	0.151169
H	-9.447595	2.178853	1.182298

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	1.728040
F2	C30	1.333189
F3	C31	1.330733
O4	N7	1.355415
O4	C20	1.418591
O5	C27	1.206536
O6	C29	1.209514
N7	C13	1.274240
N8	C24	1.398185
N8	H50	1.014228
N8	C27	1.349788
N9	C27	1.416188
N9	H51	1.009003
N9	C29	1.361626
C10	C13	1.488554
C10	H35	1.086089
C10	C11	1.499779
C10	C12	1.498846
C11	H37	1.082246
C11	C12	1.492868
C11	H36	1.082731
C12	H39	1.082245
C12	H38	1.081774
C13	C14	1.475472
C14	C15	1.392344
C14	C16	1.395630
C15	C17	1.385527
C15	H40	1.081821
C16	C18	1.382051
C16	H41	1.081501
C17	H42	1.081042
C17	C19	1.384266
C18	C19	1.387014
C18	H43	1.081139
C20	C21	1.499963
C20	H44	1.094150
C20	H45	1.091402
C21	C22	1.390644
C21	C23	1.387313
C22	C25	1.380506
C22	H46	1.083550
C23	C26	1.386554
C23	H47	1.083026
C24	C26	1.392907
C24	C25	1.396186
C25	H48	1.084025
C26	H49	1.077241
C28	C31	1.385176
C28	C30	1.384575
C28	C29	1.497962
C30	C32	1.380023
C31	C33	1.380071
C32	H52	1.080751
C32	C34	1.386559
C33	H53	1.080896
C33	C34	1.386838
C34	H54	1.081078

Total SCF energy

	Value	Units
Total Energy	-2014.63134017	Eh
Nuclear Repulsion	3325.08655301	Eh
Electronic Energy	-5339.71789317	Eh
One Electron Energy	-9369.12764495	Eh
Two Electron Energy	4029.40975178	Eh
Potential Energy	-4022.37495246	Eh
Kinetic Energy	2007.74361229	Eh
Virial Ratio	2.00343058
Dispersion correction	-0.025789688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.58485	-23.44408	-1.85923
y	-20.40519	20.24286	-0.16233
z	7.68003	-6.81539	0.86464
μ [Debye]			5.22814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63134017	Eh
Final Single Point Energy	-2014.65712985
Nuclear Repulsion	3325.08655301	Eh
Dispersion correction	-0.025789688	Eh

Report data

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