valifenalate_CONF128_gas

Title:	valifenalate_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398661
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_CONF128_gas
Cl	-5.503508	1.494585	-0.132098
O	0.002758	-2.655386	-1.928151
O	3.089873	1.749439	-0.452467
O	-0.928317	-0.180780	3.617070
O	1.267995	1.486160	-1.771428
O	0.895060	0.099410	2.363388
N	0.543820	-1.544761	-0.035394
N	2.615998	-0.257121	-1.233139
C	1.923956	-1.239059	-2.031074
C	2.882902	-2.322630	-2.548475
C	-0.623338	-1.943945	0.704492
C	0.722698	-1.884621	-1.329686
C	3.522217	-3.134246	-1.424728
C	3.939949	-1.728021	-3.472443
C	-0.306051	-1.969159	2.211405
C	-1.838236	-1.071904	0.440930
C	2.241131	1.049310	-1.203376
C	-3.094847	-1.525255	0.829558
C	-1.736708	0.185490	-0.138257
C	-0.032437	-0.579999	2.730496
C	-4.225656	-0.746652	0.658954
C	-2.861574	0.978020	-0.317144
C	2.827333	3.130801	-0.147950
C	-4.098794	0.510009	0.087135
C	1.535097	3.326406	0.627891
C	2.933600	4.026478	-1.370067
C	-0.805128	1.149700	4.108268
H	1.499339	-0.727130	-2.898978
H	2.260372	-3.001667	-3.135044
H	-0.869175	-2.966545	0.407102
H	1.155100	-0.859799	0.380278
H	4.119267	-3.947303	-1.838141
H	2.777988	-3.582117	-0.765654
H	4.200852	-2.538719	-0.807699
H	4.544960	-2.516834	-3.920621
H	4.619405	-1.058072	-2.942685
H	3.485237	-1.159341	-4.284646
H	3.455342	-0.518930	-0.743518
H	-1.138638	-2.420181	2.748904
H	0.578046	-2.588840	2.379744
H	-3.202477	-2.511488	1.267042
H	-0.782577	0.560592	-0.482936
H	-5.197048	-1.114272	0.959232
H	-2.769722	1.951511	-0.778447
H	3.658687	3.367813	0.519124
H	0.655534	3.232353	-0.005386
H	1.532061	4.328297	1.059524
H	1.454752	2.611181	1.446674
H	2.092848	3.899158	-2.048319
H	2.953826	5.068370	-1.046856
H	3.856761	3.837572	-1.918569
H	-1.628646	1.287616	4.802678
H	0.141140	1.299950	4.627746
H	-0.885184	1.877217	3.300611

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	1.729357
O2	C12	1.212663
O3	C23	1.438686
O3	C17	1.332069
O4	C20	1.322116
O4	C27	1.423597
O5	C17	1.208518
O6	C20	1.206903
N7	H31	1.007779
N7	C11	1.438415
N7	C12	1.350072
N8	C17	1.359475
N8	C9	1.442160
N8	H38	1.006365
C9	C10	1.536687
C9	H28	1.093448
C9	C12	1.533531
C10	C13	1.526516
C10	C14	1.524672
C10	H29	1.092107
C11	C15	1.540160
C11	C16	1.518518
C11	H30	1.092972
C13	H34	1.093582
C13	H32	1.090156
C13	H33	1.090341
C14	H36	1.091392
C14	H35	1.090471
C14	H37	1.090795
C15	C20	1.508007
C15	H39	1.088819
C15	H40	1.092689
C16	C18	1.391269
C16	C19	1.388094
C18	H41	1.084266
C18	C21	1.383495
C19	H42	1.081606
C19	C22	1.387598
C21	H43	1.081163
C21	C24	1.386459
C22	C24	1.383181
C22	H44	1.081167
C23	C25	1.519890
C23	H45	1.091930
C23	C26	1.518914
C25	H47	1.090918
C25	H48	1.090141
C25	H46	1.087896
C26	H50	1.091061
C26	H51	1.090306
C26	H49	1.087704
C27	H53	1.089888
C27	H52	1.086006
C27	H54	1.089954

Total SCF energy

	Value	Units
Total Energy	-1686.33169312	Eh
Nuclear Repulsion	2855.48555882	Eh
Electronic Energy	-4541.81725195	Eh
One Electron Energy	-7986.63635352	Eh
Two Electron Energy	3444.81910157	Eh
Potential Energy	-3366.72549605	Eh
Kinetic Energy	1680.39380293	Eh
Virial Ratio	2.00353363
Dispersion correction	-0.032164323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.86104	-37.53276	1.32828
y	0.17019	-0.08795	0.08224
z	-2.32753	4.09223	1.76470
μ [Debye]			5.61804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33169312	Eh
Final Single Point Energy	-1686.36385745
Nuclear Repulsion	2855.48555882	Eh
Dispersion correction	-0.032164323	Eh

Report data

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