Flucycloxuron_E_CONF370_gas

Title:	Flucycloxuron_E_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344085
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_CONF370_gas
Cl	-4.229669	-1.987025	-5.714302
F	6.799731	-1.273332	0.999551
F	6.409097	3.257859	2.024490
O	-4.046273	-0.292897	0.648786
O	2.738646	0.121776	-0.939734
O	4.518488	0.963713	2.710684
N	-5.390593	-0.328151	0.850333
N	2.262525	0.431496	1.280666
N	4.439272	0.565715	0.467150
C	-7.554111	-0.566712	-0.028666
C	-8.188891	-0.130066	1.250432
C	-8.248133	0.772539	0.064599
C	-6.076890	-0.609574	-0.183943
C	-5.562609	-0.938233	-1.532540
C	-6.226878	-0.427847	-2.646885
C	-4.472562	-1.783149	-1.742811
C	-5.817439	-0.734935	-3.932874
C	-4.063719	-2.110252	-3.024258
C	-4.735813	-1.580299	-4.114623
C	-3.404290	0.085651	1.843343
C	-1.920024	0.134596	1.623711
C	-1.093087	0.337652	2.724103
C	-1.324527	0.013814	0.376601
C	0.868715	0.308562	1.322749
C	0.275727	0.426187	2.580869
C	0.052928	0.093074	0.216579
C	3.064633	0.350947	0.199374
C	6.555766	0.988198	1.508243
C	5.071668	0.837378	1.641801
C	7.375842	-0.090934	1.218668
C	7.174352	2.206021	1.749671
C	8.750476	0.014374	1.158540
C	8.544328	2.361990	1.688360
C	9.324348	1.253867	1.394142
H	-8.076303	-1.329048	-0.596474
H	-7.535100	0.140956	2.066788
H	-9.094507	-0.640994	1.548746
H	-9.190095	0.895682	-0.454371
H	-7.619498	1.653720	0.070832
H	-7.076502	0.228609	-2.511729
H	-3.942730	-2.211477	-0.904707
H	-6.337413	-0.322455	-4.786279
H	-3.225618	-2.776801	-3.173208
H	-3.766825	1.068841	2.167914
H	-3.643227	-0.623386	2.644868
H	-1.522366	0.431482	3.715123
H	-1.932019	-0.140778	-0.504580
H	0.892660	0.588459	3.457214
H	0.474894	-0.007307	-0.769557
H	2.723557	0.635847	2.160292
H	5.000095	0.505320	-0.369394
H	9.352325	-0.855544	0.936306
H	8.986673	3.331363	1.870017
H	10.399334	1.358892	1.348059

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	1.726436
F2	C30	1.333410
F3	C31	1.329475
O4	N7	1.359802
O4	C20	1.407980
O5	C27	1.206795
O6	C29	1.210157
N7	C13	1.272764
N8	C24	1.399854
N8	C27	1.348724
N8	H50	1.013929
N9	H51	1.008948
N9	C29	1.361444
N9	C27	1.416849
C10	C13	1.485978
C10	H35	1.084549
C10	C12	1.511277
C10	C11	1.493217
C11	H36	1.080432
C11	C12	1.491444
C11	H37	1.081748
C12	H38	1.082491
C12	H39	1.082451
C13	C14	1.480275
C14	C15	1.394099
C14	C16	1.395098
C15	H40	1.082156
C15	C17	1.384092
C16	C18	1.384289
C16	H41	1.080095
C17	C19	1.384770
C17	H42	1.081116
C18	H43	1.081151
C18	C19	1.386166
C20	H44	1.097014
C20	C21	1.501226
C20	H45	1.096479
C21	C22	1.391373
C21	C23	1.387259
C22	H46	1.084069
C22	C25	1.379132
C23	C26	1.388982
C23	H47	1.081400
C24	C25	1.395828
C24	C26	1.391242
C25	H48	1.083937
C26	H49	1.077310
C28	C31	1.387094
C28	C29	1.497709
C28	C30	1.385967
C30	C32	1.379972
C31	C33	1.380188
C32	H52	1.080910
C32	C34	1.386066
C33	C34	1.386698
C33	H53	1.080904
C34	H54	1.081087

Total SCF energy

	Value	Units
Total Energy	-2014.63013229	Eh
Nuclear Repulsion	3250.77113973	Eh
Electronic Energy	-5265.40127202	Eh
One Electron Energy	-9220.43831112	Eh
Two Electron Energy	3955.03703909	Eh
Potential Energy	-4022.34195472	Eh
Kinetic Energy	2007.71182242	Eh
Virial Ratio	2.00344587
Dispersion correction	-0.024504551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.32578	40.58590	1.26012
y	2.46759	-2.09161	0.37598
z	12.27123	-11.73636	0.53487
μ [Debye]			3.60842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63013229	Eh
Final Single Point Energy	-2014.65463685
Nuclear Repulsion	3250.77113973	Eh
Dispersion correction	-0.024504551	Eh

Report data

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