METOCLOPRAMIDE_4

Title:	METOCLOPRAMIDE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285872
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_4
Cl	5.224985	-0.934593	-0.198745
O	-0.195244	1.267990	0.135355
O	0.477798	-2.826059	0.204581
N	-3.703422	-0.232091	-0.293835
N	-1.123323	-1.276705	-0.139238
N	4.607542	1.953420	-0.072255
C	-3.429394	-1.574064	-0.788830
C	-4.521663	0.532841	-1.229126
C	-4.238881	-0.227115	1.073876
C	-2.233762	-2.204401	-0.090088
C	-4.553979	2.019712	-0.922385
C	-3.411097	0.605236	2.042109
C	0.140519	-1.668896	0.039058
C	1.232060	-0.599659	-0.002776
C	1.052870	0.797938	0.053245
C	2.513070	-1.112146	-0.074548
C	2.165565	1.636799	0.031320
C	3.425505	1.074520	-0.048903
C	3.624697	-0.288066	-0.103502
C	-0.430438	2.662450	0.247287
H	-3.204160	-1.497614	-1.854145
H	-4.293720	-2.246704	-0.689031
H	-2.462902	-2.455254	0.949627
H	-1.951420	-3.133698	-0.582969
H	-4.103546	0.387608	-2.226920
H	-5.552019	0.144048	-1.260421
H	-5.273279	0.132763	1.065165
H	-4.291814	-1.253525	1.444356
H	-1.369266	-0.300960	-0.196600
H	-5.145185	2.544635	-1.672672
H	-3.544798	2.435658	-0.933800
H	-5.000764	2.230324	0.049719
H	-3.837413	0.570001	3.045618
H	-3.375231	1.649607	1.729578
H	-2.387125	0.231495	2.095560
H	2.613855	-2.189929	-0.094885
H	2.049668	2.710753	0.077065
H	4.603171	2.577857	-0.878844
H	4.678728	2.519119	0.773635
H	0.041147	3.065700	1.145833
H	-1.507224	2.770291	0.328421
H	-0.078910	3.191243	-0.641201
H	5.443299	1.356423	-0.131367

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	1.728580
O2	C20	1.418578
O2	C15	1.336218
O3	C13	1.216627
N4	C9	1.468800
N4	C8	1.459249
N4	C7	1.456366
N5	C10	1.447795
N5	C13	1.335253
N5	H29	1.007897
N6	C18	1.473167
N6	H43	1.028781
N6	H39	1.020104
N6	H38	1.020062
C7	C10	1.521546
C7	H22	1.099756
C7	H21	1.091545
C8	C11	1.518526
C8	H26	1.101714
C8	H25	1.091562
C9	C12	1.521680
C9	H27	1.095248
C9	H28	1.092508
C10	H23	1.093819
C10	H24	1.089147
C11	H31	1.091599
C11	H32	1.090395
C11	H30	1.089954
C12	H35	1.091356
C12	H33	1.090879
C12	H34	1.090721
C13	C14	1.528555
C14	C15	1.410151
C14	C16	1.381586
C15	C17	1.393649
C16	C19	1.384074
C16	H36	1.082676
C17	C18	1.382043
C17	H37	1.081158
C18	C19	1.378151
C20	H42	1.092065
C20	H40	1.091965
C20	H41	1.085210

Total SCF energy

	Value	Units
Total Energy	-1322.09521784	Eh
Nuclear Repulsion	1758.17446265	Eh
Electronic Energy	-3080.26968049	Eh
One Electron Energy	-5281.30223959	Eh
Two Electron Energy	2201.03255911	Eh
Potential Energy	-2638.98103714	Eh
Kinetic Energy	1316.88581930	Eh
Virial Ratio	2.00395585
Dispersion correction	-0.021287797	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.60407	50.03000	4.42593
y	16.82424	-12.32653	4.49770
z	2.01263	-2.22436	-0.21173
μ [Debye]			16.04819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.09521784	Eh
Final Single Point Energy	-1322.12022104
Nuclear Repulsion	1758.17446265	Eh
Zero point vibrational energy	0.37248242	Eh
Dispersion correction	-0.021287797	Eh


Total enthalpy	-1321.72485361	Eh
Final Gibbs free energy	-1321.79621032	Eh

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