Flucycloxuron_E_CONF313_gas

Title:	Flucycloxuron_E_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344117
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_CONF313_gas
Cl	-7.966525	-0.583171	3.436279
F	7.189161	2.267908	0.058869
F	6.034925	-2.259566	0.088939
O	-3.917953	1.023535	-1.154531
O	2.841351	2.413462	1.472343
O	4.607293	-0.148057	-1.254610
N	-3.698738	-0.155054	-1.800190
N	2.417385	1.207924	-0.430721
N	4.503012	1.167566	0.601474
C	-4.149319	-2.444011	-1.943335
C	-4.059116	-3.695938	-1.112824
C	-5.236328	-3.481929	-1.999384
C	-4.346940	-1.128008	-1.301501
C	-5.243266	-0.998606	-0.126379
C	-4.721088	-0.979660	1.162107
C	-6.616761	-0.875052	-0.297811
C	-5.553232	-0.856692	2.262575
C	-7.460851	-0.747276	0.793988
C	-6.921063	-0.741055	2.069477
C	-3.081949	2.028658	-1.703931
C	-1.632728	1.846780	-1.360057
C	-1.078178	2.447929	-0.238512
C	-0.807091	1.044405	-2.141124
C	1.066612	1.469266	-0.679568
C	0.252868	2.276901	0.111381
C	0.519420	0.857375	-1.808521
C	3.174562	1.661008	0.589662
C	6.550696	0.018502	0.073123
C	5.131619	0.336999	-0.276539
C	7.535789	0.987242	0.203501
C	6.951819	-1.305971	0.203887
C	8.855332	0.678690	0.464544
C	8.257619	-1.659460	0.476381
C	9.204398	-0.654909	0.602462
H	-3.492303	-2.391630	-2.802940
H	-4.213370	-3.609263	-0.044754
H	-3.313756	-4.427178	-1.395537
H	-5.315083	-4.060328	-2.910265
H	-6.186984	-3.266996	-1.529466
H	-3.651364	-1.056112	1.308713
H	-7.035798	-0.867464	-1.296025
H	-5.141455	-0.843337	3.262149
H	-8.528227	-0.648292	0.653208
H	-3.217910	2.072539	-2.789109
H	-3.461089	2.960697	-1.281995
H	-1.697568	3.076891	0.390181
H	-1.209073	0.553005	-3.017337
H	0.643032	2.769067	0.986671
H	1.141503	0.227149	-2.433806
H	2.882770	0.581270	-1.078662
H	5.022655	1.509971	1.395656
H	9.588835	1.467697	0.551181
H	8.522573	-2.701550	0.584761
H	10.232563	-0.916490	0.810500

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	1.728024
F2	C30	1.334607
F3	C31	1.327875
O4	N7	1.361618
O4	C20	1.418103
O5	C27	1.206790
O6	C29	1.211123
N7	C13	1.271022
N8	C24	1.398146
N8	C27	1.348994
N8	H50	1.014449
N9	C27	1.417182
N9	H51	1.008957
N9	C29	1.362312
C10	C13	1.477453
C10	H35	1.083206
C10	C12	1.503996
C10	C11	1.505060
C11	H36	1.082627
C11	H37	1.081758
C11	C12	1.489166
C12	H39	1.082019
C12	H38	1.081874
C13	C14	1.483596
C14	C15	1.390405
C14	C16	1.389656
C15	H40	1.082427
C15	C17	1.385141
C16	H41	1.082627
C16	C18	1.385944
C17	C19	1.386225
C17	H42	1.081151
C18	C19	1.385021
C18	H43	1.081161
C20	H44	1.094542
C20	C21	1.500523
C20	H45	1.091088
C21	C23	1.391240
C21	C22	1.388081
C22	C25	1.386852
C22	H46	1.083740
C23	H47	1.082041
C23	C26	1.380303
C24	C25	1.392858
C24	C26	1.395838
C25	H48	1.077306
C26	H49	1.084045
C28	C30	1.387755
C28	C29	1.495822
C28	C31	1.390046
C30	C32	1.380051
C31	C33	1.379971
C32	C34	1.385408
C32	H52	1.080770
C33	H53	1.080693
C33	C34	1.386149
C34	H54	1.081123

Total SCF energy

	Value	Units
Total Energy	-2014.63052418	Eh
Nuclear Repulsion	3289.45328451	Eh
Electronic Energy	-5304.08380869	Eh
One Electron Energy	-9297.94532234	Eh
Two Electron Energy	3993.86151364	Eh
Potential Energy	-4022.36562524	Eh
Kinetic Energy	2007.73510106	Eh
Virial Ratio	2.00343443
Dispersion correction	-0.025179553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.13276	21.11240	1.97964
y	-8.35394	7.44472	-0.90922
z	-14.89073	14.69308	-0.19765
μ [Debye]			5.55992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63052418	Eh
Final Single Point Energy	-2014.65570374
Nuclear Repulsion	3289.45328451	Eh
Dispersion correction	-0.025179553	Eh

Report data

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