ONDANDETRON_1

Title:	ONDANDETRON_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285862
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H20N3O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
ONDANDETRON_1
O	-0.388720	-1.673871	1.088605
N	2.757850	1.384291	-0.229249
N	-3.181528	-0.186479	-0.186716
N	-5.151644	-0.938450	-0.564589
C	-1.154207	0.595852	1.094686
C	-0.527918	1.943675	1.470083
C	0.566003	2.405923	0.505551
C	1.500409	1.274157	0.249627
C	1.197471	-0.059539	0.466341
C	-0.089142	-0.503010	0.911346
C	-2.015610	0.710900	-0.174677
C	2.364047	-0.823621	0.098887
C	3.316231	0.110574	-0.329023
C	3.463626	2.596195	-0.579997
C	2.683020	-2.180683	0.094807
C	4.583812	-0.258154	-0.761408
C	-4.366682	0.128105	-0.709393
C	-3.219613	-1.483847	0.294529
C	3.940445	-2.556143	-0.334843
C	4.879253	-1.607558	-0.757209
C	-4.461180	-1.953901	0.058181
C	-4.758757	1.410529	-1.340933
H	-1.797111	0.278450	1.917887
H	-0.089016	1.839291	2.463363
H	-1.305153	2.706429	1.551273
H	1.090384	3.259182	0.937405
H	0.140574	2.757039	-0.441086
H	-1.426558	0.506361	-1.070697
H	-2.407384	1.723661	-0.258485
H	4.330395	2.734559	0.066536
H	3.798907	2.547832	-1.615865
H	2.805918	3.453720	-0.471708
H	1.959516	-2.912416	0.426178
H	5.314509	0.471210	-1.085560
H	-2.344513	-1.927238	0.752141
H	4.210715	-3.603885	-0.343431
H	5.856303	-1.937312	-1.084873
H	-4.907033	-2.907703	0.274888
H	-5.786785	1.357312	-1.691612
H	-4.685685	2.232364	-0.628289
H	-4.118254	1.634767	-2.193577
H	-6.110166	-0.979697	-0.867445

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	1.221509
N2	C14	1.445633
N2	C13	1.394310
N2	C8	1.350041
N3	C11	1.471326
N3	C18	1.384273
N3	C17	1.332946
N4	C21	1.376853
N4	C17	1.332169
N4	H42	1.006075
C5	C10	1.541258
C5	C11	1.538354
C5	C6	1.532902
C5	H23	1.091664
C6	C7	1.529921
C6	H25	1.092007
C6	H24	1.090934
C7	C8	1.489801
C7	H27	1.095625
C7	H26	1.090653
C8	C9	1.384732
C9	C12	1.442132
C9	C10	1.431806
C11	H28	1.091637
C11	H29	1.089126
C12	C13	1.400886
C12	C15	1.394051
C13	C16	1.389129
C14	H30	1.090155
C14	H31	1.089851
C14	H32	1.086119
C15	C19	1.380828
C15	H33	1.081063
C16	C20	1.381374
C16	H34	1.082111
C17	C22	1.482288
C18	C21	1.348443
C18	H35	1.082499
C19	C20	1.399845
C19	H36	1.082073
C20	H37	1.082002
C21	H38	1.074935
C22	H40	1.090236
C22	H41	1.089738
C22	H39	1.087497

Total SCF energy

	Value	Units
Total Energy	-937.33517317	Eh
Nuclear Repulsion	1754.29717459	Eh
Electronic Energy	-2691.63234776	Eh
One Electron Energy	-4735.95555588	Eh
Two Electron Energy	2044.32320811	Eh
Potential Energy	-1869.71537670	Eh
Kinetic Energy	932.38020353	Eh
Virial Ratio	2.00531432
Dispersion correction	-0.019903629	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49267	0.33009	-5.16258
y	13.21074	-11.21441	1.99632
z	-3.35974	2.14266	-1.21708
μ [Debye]			14.40525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-937.33517317	Eh
Nuclear Repulsion	1754.29717459	Eh
Zero point vibrational energy	0.35846507	Eh
Dispersion correction	-0.019903629	Eh

Report data

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