valifenalate_CONF390_gas

Title:	valifenalate_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398615
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_CONF390_gas
Cl	-6.304190	-2.071514	-1.179065
O	1.358380	-1.630602	-0.448322
O	5.314969	0.781666	-0.914822
O	-2.407378	0.525069	4.066601
O	3.871693	2.520079	-0.840447
O	-1.589862	1.547791	2.263695
N	-0.029222	-0.119838	0.507142
N	3.147588	0.370051	-0.923910
C	1.742889	0.682403	-0.941416
C	1.216607	0.961757	-2.368648
C	-0.852183	-1.084353	1.193471
C	1.013396	-0.477801	-0.273701
C	-0.245165	1.395852	-2.363006
C	1.435923	-0.199697	-3.329828
C	-0.995661	-0.746412	2.683853
C	-2.207924	-1.302855	0.551918
C	4.094532	1.332922	-0.892591
C	-2.913892	-0.286302	-0.081356
C	-2.793700	-2.561483	0.633228
C	-1.691622	0.564069	2.953068
C	-4.172264	-0.517317	-0.615279
C	-4.050609	-2.809061	0.107127
C	6.449111	1.658069	-0.886245
C	-4.735821	-1.778315	-0.515269
C	6.715544	2.234627	-2.265423
C	7.608709	0.824210	-0.377488
C	-3.081133	1.722008	4.444794
H	1.595605	1.595644	-0.357239
H	1.813066	1.810829	-2.716950
H	-0.309990	-2.030098	1.141291
H	-0.225258	0.856534	0.659254
H	-0.534833	1.758698	-3.349463
H	-0.427335	2.209365	-1.656571
H	-0.915453	0.571575	-2.113732
H	2.479177	-0.513394	-3.358082
H	1.162148	0.099898	-4.342378
H	0.831646	-1.068790	-3.069350
H	3.414203	-0.600517	-0.973843
H	-1.522052	-1.555282	3.190951
H	0.001371	-0.690372	3.133477
H	-2.489986	0.704194	-0.171154
H	-2.254915	-3.374634	1.106252
H	-4.710165	0.281268	-1.107242
H	-4.488631	-3.795372	0.171254
H	6.251679	2.474665	-0.186774
H	5.881581	2.842093	-2.612419
H	6.899280	1.441621	-2.992190
H	7.599540	2.872946	-2.237041
H	7.397991	0.408667	0.607664
H	7.832572	-0.000027	-1.055973
H	8.502975	1.441831	-0.295675
H	-3.803291	2.027086	3.687799
H	-3.600520	1.490994	5.370471
H	-2.381072	2.540515	4.613216

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	1.728112
O2	C12	1.215918
O3	C17	1.339345
O3	C23	1.433589
O4	C20	1.324305
O4	C27	1.424654
O5	C17	1.209015
O6	C20	1.205529
N7	C12	1.350891
N7	C11	1.441736
N7	H31	1.007408
N8	C9	1.439114
N8	H38	1.007759
N8	C17	1.350853
C9	C12	1.524492
C9	C10	1.546610
C9	H28	1.094059
C10	H29	1.094532
C10	C14	1.523464
C10	C13	1.524876
C11	C16	1.515707
C11	C15	1.534936
C11	H30	1.091389
C13	H33	1.092721
C13	H32	1.090258
C13	H34	1.091264
C14	H35	1.089763
C14	H36	1.090856
C14	H37	1.090102
C15	H39	1.090186
C15	C20	1.508045
C15	H40	1.095160
C16	C19	1.390643
C16	C18	1.390254
C18	C21	1.386341
C18	H41	1.081130
C19	H42	1.084092
C19	C22	1.384882
C21	H43	1.081251
C21	C24	1.384816
C22	H44	1.081104
C22	C24	1.385399
C23	C26	1.516187
C23	H45	1.093192
C23	C25	1.518400
C25	H48	1.090736
C25	H47	1.091241
C25	H46	1.088538
C26	H51	1.089890
C26	H49	1.089772
C26	H50	1.090790
C27	H52	1.089783
C27	H53	1.086282
C27	H54	1.090140

Total SCF energy

	Value	Units
Total Energy	-1686.33555571	Eh
Nuclear Repulsion	2685.04670548	Eh
Electronic Energy	-4371.38226119	Eh
One Electron Energy	-7645.48323745	Eh
Two Electron Energy	3274.10097626	Eh
Potential Energy	-3366.72806488	Eh
Kinetic Energy	1680.39250917	Eh
Virial Ratio	2.00353670
Dispersion correction	-0.028312954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.09605	-41.40659	-0.31054
y	15.83115	-15.77907	0.05208
z	-5.59099	6.88966	1.29867
μ [Debye]			3.39660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33555571	Eh
Final Single Point Energy	-1686.36386866
Nuclear Repulsion	2685.04670548	Eh
Dispersion correction	-0.028312954	Eh

Report data

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