REBAMIPIDE_1

Title:	REBAMIPIDE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285806
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H16ClN2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
REBAMIPIDE_1
Cl	6.432349	-0.921907	-0.236659
O	-2.065797	4.259715	-0.097777
O	-0.791238	-2.854576	2.636771
O	0.071619	4.104244	0.573901
O	-0.076290	-0.336254	-1.163703
N	0.210627	1.544366	0.103425
N	-2.171592	-2.686118	0.850223
C	-2.054891	1.563223	1.151412
C	-1.130333	2.102821	0.036830
C	-2.168638	0.064977	1.094886
C	-2.925685	-0.564442	0.020137
C	-2.902233	-1.969133	-0.064723
C	-1.485784	-0.690619	1.972452
C	-3.694634	0.147070	-0.919879
C	-1.436075	-2.152116	1.892983
C	-0.952838	3.609001	0.196368
C	-3.610749	-2.624797	-1.076424
C	0.679966	0.480499	-0.493765
C	-4.387599	-0.503647	-1.912736
C	-4.338978	-1.897564	-1.988085
C	2.097627	0.158686	-0.448077
C	2.493734	-1.170572	-0.606262
C	3.057009	1.152681	-0.236624
C	3.829076	-1.506212	-0.534463
C	4.392693	0.821697	-0.175683
C	4.773448	-0.509335	-0.319388
H	-3.025436	2.047712	1.046086
H	-1.645751	1.861251	2.117235
H	-1.557407	1.906934	-0.948520
H	-0.912334	-0.253861	2.779549
H	0.866211	2.125960	0.613305
H	-3.767730	1.225279	-0.851861
H	-2.154588	-3.692745	0.788086
H	-3.586193	-3.706093	-1.129942
H	-4.977743	0.059190	-2.622357
H	-4.885785	-2.414246	-2.765702
H	1.753332	-1.941872	-0.765613
H	2.778570	2.197233	-0.158165
H	-1.932564	5.205324	0.047573
H	4.145364	-2.534119	-0.640769
H	5.144006	1.584238	-0.027429
H	-1.033446	-0.243350	-1.009183

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	C26	1.711436
O2	C16	1.322357
O2	H39	0.965947
O3	C15	1.209333
O4	C16	1.198878
O5	C18	1.299163
O5	H42	0.973989
N6	C9	1.454125
N6	C18	1.307183
N6	H31	1.013913
N7	C15	1.383290
N7	C12	1.372964
N7	H33	1.008686
C8	C9	1.545402
C8	C10	1.503621
C8	H28	1.090427
C8	H27	1.089854
C9	C16	1.524971
C9	H29	1.091640
C10	C11	1.457523
C10	C13	1.344372
C11	C14	1.407538
C11	C12	1.407447
C12	C17	1.398367
C13	C15	1.464500
C13	H30	1.082131
C14	C19	1.374554
C14	H32	1.082822
C17	C20	1.374886
C17	H34	1.082898
C18	C21	1.454446
C19	C20	1.396799
C19	H35	1.081026
C20	H36	1.081964
C21	C23	1.397552
C21	C22	1.396012
C22	C24	1.378749
C22	H37	1.080968
C23	C25	1.377431
C23	H38	1.083869
C24	C26	1.389913
C24	H40	1.080709
C25	C26	1.391859
C25	H41	1.080703

Total SCF energy

	Value	Units
Total Energy	-1604.20150182	Eh
Nuclear Repulsion	2400.94815337	Eh
Electronic Energy	-4005.14965519	Eh
One Electron Energy	-6940.95268854	Eh
Two Electron Energy	2935.80303336	Eh
Potential Energy	-3202.09797200	Eh
Kinetic Energy	1597.89647018	Eh
Virial Ratio	2.00394583
Dispersion correction	-0.023721590	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.39876	21.98192	-1.41684
y	4.68331	-2.93650	1.74681
z	-3.09230	1.61594	-1.47636
μ [Debye]			6.83853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.20150182	Eh
Final Single Point Energy	-1604.22910929
Nuclear Repulsion	2400.94815337	Eh
Zero point vibrational energy	0.32843389	Eh
Dispersion correction	-0.023721590	Eh


Total enthalpy	-1603.87798974	Eh
Final Gibbs free energy	-1603.94937356	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License