METOCLOPRAMIDE_1

Title:	METOCLOPRAMIDE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285875
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H23ClN3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
METOCLOPRAMIDE_1
Cl	4.031703	-2.842985	0.502125
O	1.747191	2.483185	-0.338674
O	-0.509628	1.424975	-0.727138
N	-4.424612	-0.256240	0.192879
N	-0.783021	-0.751236	-0.504179
N	5.522555	-0.281878	0.624152
C	-3.013523	-0.302848	0.498244
C	-5.065978	-1.561612	0.330625
C	-5.125173	0.803602	0.913228
C	-2.222373	-0.649279	-0.761873
C	-6.320084	-1.703349	-0.514417
C	-4.839756	2.185086	0.349275
C	0.038427	0.270076	-0.479553
C	1.454726	0.144737	-0.206421
C	2.310595	1.270925	-0.129068
C	2.040750	-1.115691	-0.004748
C	3.651423	1.125296	0.146984
C	4.218516	-0.140813	0.354825
C	3.367722	-1.269589	0.266840
C	2.538890	3.670640	-0.273406
H	-2.779488	-1.022426	1.298968
H	-2.680873	0.674000	0.850491
H	-2.537944	-1.606907	-1.172381
H	-2.393199	0.109826	-1.520886
H	-4.349348	-2.323655	0.014106
H	-5.290043	-1.775746	1.387900
H	-6.193681	0.609327	0.830704
H	-4.889448	0.769970	1.988983
H	-0.415641	-1.655485	-0.270729
H	-6.734635	-2.706040	-0.408355
H	-6.092027	-1.531119	-1.566279
H	-7.097182	-0.998627	-0.219605
H	-5.392200	2.943520	0.904252
H	-5.139401	2.235209	-0.697391
H	-3.781267	2.446405	0.409213
H	1.453156	-2.021427	-0.068819
H	4.294116	1.990719	0.205963
H	6.131364	0.511843	0.680779
H	5.916316	-1.194518	0.764853
H	2.969000	3.784786	0.721285
H	1.857148	4.490828	-0.473338
H	3.319667	3.648143	-1.033213
H	0.174711	2.123764	-0.681911

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.723892
O2	C20	1.428670
O2	C15	1.353120
O3	C13	1.302096
O3	H43	0.979118
N4	C8	1.460931
N4	C9	1.460463
N4	C7	1.444504
N5	C10	1.465788
N5	C13	1.310901
N5	H29	1.003560
N6	C18	1.339012
N6	H39	1.003871
N6	H38	1.001922
C7	C10	1.527687
C7	H21	1.101691
C7	H22	1.090397
C8	C11	1.518870
C8	H26	1.101766
C8	H25	1.092910
C9	C12	1.519212
C9	H28	1.101792
C9	H27	1.089157
C10	H23	1.088647
C10	H24	1.086979
C11	H30	1.090179
C11	H31	1.089994
C11	H32	1.089692
C12	H35	1.091915
C12	H33	1.090145
C12	H34	1.089867
C13	C14	1.447831
C14	C15	1.416614
C14	C16	1.404555
C15	C17	1.376674
C16	C19	1.363195
C16	H36	1.081540
C17	C18	1.402792
C17	H37	1.079579
C18	C19	1.416237
C20	H40	1.089695
C20	H42	1.089691
C20	H41	1.085105

Total SCF energy

	Value	Units
Total Energy	-1322.13253042	Eh
Nuclear Repulsion	1695.14792598	Eh
Electronic Energy	-3017.28045640	Eh
One Electron Energy	-5154.16108062	Eh
Two Electron Energy	2136.88062422	Eh
Potential Energy	-2639.04059853	Eh
Kinetic Energy	1316.90806811	Eh
Virial Ratio	2.00396722
Dispersion correction	-0.018015282	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.52466	47.94872	2.42406
y	13.72483	-12.58691	1.13793
z	0.26093	-0.22394	0.03699
μ [Debye]			6.80723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.13253042	Eh
Final Single Point Energy	-1322.15430023
Nuclear Repulsion	1695.14792598	Eh
Zero point vibrational energy	0.37140179	Eh
Dispersion correction	-0.018015282	Eh


Total enthalpy	-1321.75986657	Eh
Final Gibbs free energy	-1321.83187384	Eh

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