valifenalate_CONF144_gas

Title:	valifenalate_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398655
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF144_gas
Cl	-2.795819	3.677401	1.186387
O	2.209748	-1.406819	0.916872
O	1.240508	2.303454	-1.799884
O	-1.601514	-3.117168	3.548491
O	0.501579	0.358467	-2.675339
O	-2.754826	-3.131444	1.638653
N	0.540644	-1.822753	-0.577945
N	2.433987	0.473640	-1.481179
C	2.642980	-0.959558	-1.404197
C	4.124166	-1.298597	-1.250498
C	-0.620120	-1.874136	0.302085
C	1.790308	-1.447147	-0.223583
C	4.938513	-0.708774	-2.397554
C	4.315545	-2.810500	-1.184322
C	-0.393253	-2.671955	1.582721
C	-1.168379	-0.485553	0.565806
C	1.310629	0.997191	-2.038959
C	-0.482684	0.435761	1.354367
C	-2.370498	-0.097079	-0.011503
C	-1.719778	-2.987625	2.231153
C	-0.979510	1.714323	1.548485
C	-2.881029	1.178678	0.172638
C	0.034899	3.001102	-2.162750
C	-2.176741	2.078665	0.952966
C	0.027008	3.333682	-3.643067
C	-0.000516	4.242205	-1.294484
C	-2.783688	-3.442796	4.268025
H	2.287228	-1.394353	-2.342342
H	4.476233	-0.872273	-0.305166
H	-1.375628	-2.416563	-0.269181
H	0.297156	-1.623729	-1.537397
H	4.615053	-1.115614	-3.358244
H	5.995014	-0.950854	-2.278316
H	4.853220	0.375529	-2.456077
H	3.803704	-3.254105	-0.331517
H	5.373384	-3.056754	-1.090596
H	3.948338	-3.293616	-2.092809
H	2.921394	1.041780	-0.805748
H	0.095037	-3.620589	1.337062
H	0.263899	-2.163534	2.283376
H	0.452716	0.162630	1.824080
H	-2.926600	-0.802720	-0.615737
H	-0.441130	2.421235	2.164883
H	-3.818564	1.466282	-0.282610
H	-0.821595	2.364658	-1.922878
H	0.891829	3.942912	-3.910685
H	-0.869489	3.905507	-3.885654
H	0.025579	2.436614	-4.258752
H	0.834494	4.907335	-1.519286
H	-0.925247	4.790888	-1.469787
H	0.034215	3.987761	-0.236007
H	-3.553162	-2.681414	4.139293
H	-3.191599	-4.405575	3.959085
H	-2.493285	-3.491297	5.313900

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	C24	1.730231
O2	C12	1.215810
O3	C23	1.439402
O3	C17	1.329811
O4	C20	1.328965
O4	C27	1.421724
O5	C17	1.211408
O6	C20	1.201276
N7	C12	1.352151
N7	H31	1.009676
N7	C11	1.457555
N8	C9	1.450400
N8	H38	1.008244
N8	C17	1.359102
C9	C10	1.527247
C9	H28	1.093491
C9	C12	1.535787
C10	C14	1.525404
C10	H29	1.095151
C10	C13	1.525382
C11	C16	1.516014
C11	C15	1.525783
C11	H30	1.091496
C13	H34	1.089226
C13	H33	1.090420
C13	H32	1.092278
C14	H36	1.090160
C14	H37	1.092516
C14	H35	1.089056
C15	C20	1.509894
C15	H40	1.086857
C15	H39	1.094843
C16	C18	1.393135
C16	C19	1.388988
C18	C21	1.385366
C18	H41	1.081760
C19	H42	1.082718
C19	C22	1.386400
C21	H43	1.081445
C21	C24	1.385911
C22	H44	1.081175
C22	C24	1.383803
C23	C26	1.515083
C23	C25	1.517238
C23	H45	1.093701
C25	H48	1.088026
C25	H47	1.090660
C25	H46	1.091190
C26	H50	1.089455
C26	H51	1.089184
C26	H49	1.090952
C27	H54	1.086527
C27	H52	1.090121
C27	H53	1.090311

Total SCF energy

	Value	Units
Total Energy	-1686.33126887	Eh
Nuclear Repulsion	2858.34875574	Eh
Electronic Energy	-4544.68002460	Eh
One Electron Energy	-7992.34222921	Eh
Two Electron Energy	3447.66220460	Eh
Potential Energy	-3366.73728109	Eh
Kinetic Energy	1680.40601223	Eh
Virial Ratio	2.00352609
Dispersion correction	-0.032876642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.21251	-22.86464	0.34787
y	-8.54730	8.49581	-0.05149
z	-14.27811	14.28490	0.00679
μ [Debye]			0.89402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33126887	Eh
Final Single Point Energy	-1686.36414551
Nuclear Repulsion	2858.34875574	Eh
Dispersion correction	-0.032876642	Eh

Report data

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