Flucycloxuron_E_CONF168_gas

Title:	Flucycloxuron_E_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344140
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_CONF168_gas
Cl	-5.565610	-5.525718	1.702347
F	6.441000	2.678428	1.093520
F	5.448466	-1.226727	-1.274758
O	-4.605612	0.858113	0.687579
O	2.322404	3.638924	-0.645936
O	3.791719	0.026805	0.747725
N	-4.521906	0.811124	-0.675817
N	1.684947	1.693853	0.385715
N	3.888256	2.066006	-0.264444
C	-4.486628	-0.465651	-2.646600
C	-4.124595	0.719754	-3.480406
C	-3.096030	-0.328879	-3.226341
C	-4.657588	-0.350412	-1.176064
C	-4.897580	-1.606501	-0.431363
C	-5.836769	-1.708096	0.593798
C	-4.178847	-2.746988	-0.785976
C	-6.050417	-2.910783	1.245419
C	-4.370758	-3.950726	-0.129888
C	-5.310497	-4.025897	0.884682
C	-3.960110	2.028215	1.143552
C	-2.472524	1.971849	0.936341
C	-1.772104	3.053929	0.428310
C	-1.758293	0.818284	1.245931
C	0.305332	1.860239	0.546328
C	-0.397960	3.020018	0.235806
C	-0.393308	0.762224	1.053599
C	2.557424	2.546178	-0.190385
C	5.884161	0.733778	-0.080722
C	4.421473	0.897316	0.188799
C	6.845633	1.607058	0.408094
C	6.341912	-0.379808	-0.775524
C	8.198462	1.405060	0.224389
C	7.684221	-0.616021	-0.990573
C	8.606699	0.284825	-0.481271
H	-5.121554	-1.213080	-3.109490
H	-4.015406	1.669891	-2.977422
H	-4.564049	0.777231	-4.467348
H	-2.812539	-0.993146	-4.032744
H	-2.298740	-0.088810	-2.534040
H	-6.424729	-0.848876	0.881619
H	-3.447122	-2.693972	-1.581607
H	-6.788956	-2.979628	2.032010
H	-3.796146	-4.823411	-0.407425
H	-4.379989	2.915052	0.657041
H	-4.204996	2.081806	2.207037
H	-2.307062	3.957889	0.161803
H	-2.273390	-0.054102	1.628731
H	0.106655	3.883711	-0.164157
H	0.140197	-0.150023	1.295422
H	2.073676	0.813785	0.706835
H	4.497781	2.721722	-0.729318
H	8.910956	2.108436	0.631646
H	7.995639	-1.489530	-1.545800
H	9.662215	0.110203	-0.636803

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	1.727172
F2	C30	1.334680
F3	C31	1.328440
O4	N7	1.366771
O4	C20	1.411993
O5	C27	1.207002
O6	C29	1.211106
N7	C13	1.271937
N8	C24	1.398863
N8	C27	1.348913
N8	H50	1.014272
N9	C27	1.416744
N9	H51	1.008758
N9	C29	1.362199
C10	C11	1.493816
C10	C13	1.484919
C10	C12	1.512802
C10	H35	1.084458
C11	H36	1.080590
C11	H37	1.081886
C11	C12	1.490680
C12	H39	1.082860
C12	H38	1.082545
C13	C14	1.479843
C14	C16	1.393929
C14	C15	1.394042
C15	C17	1.384453
C15	H40	1.080184
C16	C18	1.384293
C16	H41	1.082248
C17	H42	1.081159
C17	C19	1.386035
C18	C19	1.384959
C18	H43	1.081104
C20	C21	1.503006
C20	H45	1.092631
C20	H44	1.095204
C21	C22	1.385489
C21	C23	1.391648
C22	C25	1.387977
C22	H46	1.083674
C23	H47	1.083013
C23	C26	1.379608
C24	C25	1.391449
C24	C26	1.396803
C25	H48	1.077299
C26	H49	1.084113
C28	C29	1.496276
C28	C31	1.390093
C28	C30	1.387799
C30	C32	1.380108
C31	C33	1.379796
C32	H52	1.080853
C32	C34	1.385475
C33	H53	1.080868
C33	C34	1.386318
C34	H54	1.081109

Total SCF energy

	Value	Units
Total Energy	-2014.63098900	Eh
Nuclear Repulsion	3347.63807513	Eh
Electronic Energy	-5362.26906413	Eh
One Electron Energy	-9414.26590810	Eh
Two Electron Energy	4051.99684398	Eh
Potential Energy	-4022.34823437	Eh
Kinetic Energy	2007.71724538	Eh
Virial Ratio	2.00344358
Dispersion correction	-0.025868892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26105	22.20681	1.94576
y	11.34539	-11.54094	-0.19555
z	-12.91588	12.31221	-0.60366
μ [Debye]			5.20207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.630989	Eh
Final Single Point Energy	-2014.65685789
Nuclear Repulsion	3347.63807513	Eh
Dispersion correction	-0.025868892	Eh

Report data

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