ONDANDETRON_3

Title:	ONDANDETRON_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285860
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H20N3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
ONDANDETRON_3
O	1.137067	-0.704815	-1.502700
N	-2.606054	1.138871	0.413632
N	2.665874	0.073964	0.798597
N	3.615999	-1.829253	0.566176
C	1.391818	1.547185	-0.785157
C	0.534166	2.815343	-0.800743
C	-0.683961	2.750893	0.126101
C	-1.351592	1.423948	0.001676
C	-0.771340	0.289304	-0.542650
C	0.580057	0.267084	-1.013929
C	2.179226	1.429254	0.533000
C	-1.749678	-0.766405	-0.465623
C	-2.880230	-0.199799	0.138020
C	-3.560118	2.042480	1.017955
C	-1.770774	-2.108649	-0.841638
C	-4.039624	-0.925303	0.380953
C	3.578922	-0.586571	0.089256
C	2.095130	-0.785146	1.717449
C	-2.918543	-2.837983	-0.600570
C	-4.038628	-2.254079	0.002578
C	2.695038	-1.982712	1.576103
C	4.368505	-0.080665	-1.053521
H	2.104684	1.597528	-1.608941
H	0.184777	2.962976	-1.823448
H	1.142119	3.687866	-0.552526
H	-1.370251	3.558366	-0.132242
H	-0.400609	2.923545	1.169914
H	1.550773	1.687462	1.383573
H	3.027686	2.113304	0.537512
H	-4.419886	2.184420	0.362923
H	-3.903637	1.641087	1.971049
H	-3.094690	3.006862	1.199233
H	-0.909068	-2.554340	-1.319122
H	-4.910810	-0.478008	0.841249
H	1.311712	-0.465820	2.380951
H	-2.960086	-3.880148	-0.888961
H	-4.923158	-2.853773	0.171955
H	2.554657	-2.912136	2.097121
H	5.292894	-0.644601	-1.158597
H	3.776746	-0.192960	-1.963406
H	4.619917	0.969837	-0.921071
H	4.213150	-2.552705	0.202852

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C10	1.222189
N2	C14	1.446359
N2	C13	1.393977
N2	C8	1.350797
N3	C11	1.464302
N3	C18	1.381343
N3	C17	1.331588
N4	C21	1.375380
N4	C17	1.331573
N4	H42	1.005970
C5	C11	1.539954
C5	C10	1.532955
C5	C6	1.531024
C5	H23	1.090565
C6	C7	1.532001
C6	H25	1.092023
C6	H24	1.090777
C7	C8	1.490636
C7	H27	1.095282
C7	H26	1.090756
C8	C9	1.385785
C9	C12	1.441388
C9	C10	1.431388
C11	H29	1.089876
C11	H28	1.088623
C12	C13	1.401276
C12	C15	1.394077
C13	C16	1.389089
C14	H30	1.090144
C14	H31	1.089729
C14	H32	1.086056
C15	C19	1.381092
C15	H33	1.081281
C16	C20	1.381598
C16	H34	1.082086
C17	C22	1.478283
C18	C21	1.346860
C18	H35	1.075150
C19	C20	1.399758
C19	H36	1.082129
C20	H37	1.081996
C21	H38	1.074707
C22	H40	1.091183
C22	H41	1.088258
C22	H39	1.087915

Total SCF energy

	Value	Units
Total Energy	-937.33921800	Eh
Nuclear Repulsion	1820.24786164	Eh
Electronic Energy	-2757.58707964	Eh
One Electron Energy	-4867.48622652	Eh
Two Electron Energy	2109.89914687	Eh
Potential Energy	-1869.73543143	Eh
Kinetic Energy	932.39621343	Eh
Virial Ratio	2.00530140
Dispersion correction	-0.022161460	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97407	0.26045	3.23452
y	9.79046	-9.00832	0.78214
z	2.03542	-0.49621	1.53921
μ [Debye]			9.31945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-937.339218	Eh
Final Single Point Energy	-937.36399885
Nuclear Repulsion	1820.24786164	Eh
Zero point vibrational energy	0.35864069	Eh
Dispersion correction	-0.022161460	Eh


Total enthalpy	-936.9857292	Eh
Final Gibbs free energy	-937.05005874	Eh

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