REBAMIPIDE_2

Title:	REBAMIPIDE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285805
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_2
Cl	6.416076	-0.979209	-0.208808
O	-1.890763	4.442651	-0.116075
O	-0.843102	-2.784413	2.699399
O	0.147657	4.046630	0.625109
O	-0.081431	-0.346842	-1.175967
N	0.212535	1.539478	0.081716
N	-2.197050	-2.650169	0.889775
C	-2.060180	1.605029	1.103042
C	-1.113718	2.126916	-0.003905
C	-2.183096	0.106031	1.073373
C	-2.931923	-0.544137	0.005137
C	-2.913133	-1.950522	-0.048789
C	-1.514448	-0.632619	1.975499
C	-3.688899	0.146333	-0.959336
C	-1.472648	-2.096425	1.930664
C	-0.884202	3.635834	0.183729
C	-3.612347	-2.625623	-1.054630
C	0.677912	0.468568	-0.505786
C	-4.373220	-0.521914	-1.946182
C	-4.327484	-1.917322	-1.990809
C	2.091806	0.136217	-0.449078
C	2.480090	-1.194555	-0.617458
C	3.056865	1.120839	-0.217824
C	3.811929	-1.540896	-0.537069
C	4.389190	0.779002	-0.147696
C	4.761628	-0.553293	-0.302389
H	-3.034146	2.084496	0.990580
H	-1.662759	1.918263	2.068649
H	-1.525649	1.934882	-0.998109
H	-0.947492	-0.180736	2.778838
H	0.864580	2.130787	0.589147
H	-3.763211	1.225495	-0.913344
H	-2.184719	-3.658115	0.850625
H	-3.590734	-3.707878	-1.084024
H	-4.954480	0.026739	-2.674011
H	-4.866736	-2.449293	-2.763281
H	1.736010	-1.958830	-0.792437
H	2.786597	2.166709	-0.129390
H	4.121815	-2.569861	-0.651719
H	5.144514	1.534271	0.016534
H	-1.037677	-0.247270	-1.023842
H	-2.644633	3.988796	-0.500647

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	1.710953
O2	C16	1.324387
O2	H42	0.960312
O3	C15	1.208557
O4	C16	1.195116
O5	C18	1.300245
O5	H41	0.973377
N6	C9	1.453052
N6	C18	1.307128
N6	H31	1.016019
N7	C15	1.383778
N7	C12	1.372291
N7	H33	1.008781
C8	C9	1.547090
C8	C10	1.504322
C8	H27	1.091396
C8	H28	1.090163
C9	C16	1.537764
C9	H29	1.093163
C10	C11	1.457597
C10	C13	1.344070
C11	C12	1.407544
C11	C14	1.407114
C12	C17	1.398706
C13	C15	1.465089
C13	H30	1.082123
C14	C19	1.374305
C14	H32	1.082695
C17	C20	1.374606
C17	H34	1.082870
C18	C21	1.453537
C19	C20	1.396870
C19	H35	1.081027
C20	H36	1.081896
C21	C23	1.397962
C21	C22	1.396449
C22	C24	1.378481
C22	H37	1.080920
C23	C25	1.377266
C23	H38	1.083840
C24	C26	1.390094
C24	H39	1.080714
C25	C26	1.391995
C25	H40	1.080702

Total SCF energy

	Value	Units
Total Energy	-1604.18778813	Eh
Nuclear Repulsion	2400.49275184	Eh
Electronic Energy	-4004.68053998	Eh
One Electron Energy	-6939.33219650	Eh
Two Electron Energy	2934.65165652	Eh
Potential Energy	-3202.07180746	Eh
Kinetic Energy	1597.88401933	Eh
Virial Ratio	2.00394507
Dispersion correction	-0.023950021	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.12842	22.28872	-1.83971
y	3.62652	-2.94888	0.67764
z	-3.81812	1.98590	-1.83222
μ [Debye]			6.82071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.18778813	Eh
Final Single Point Energy	-1604.21560467
Nuclear Repulsion	2400.49275184	Eh
Zero point vibrational energy	0.32794489	Eh
Dispersion correction	-0.023950021	Eh


Total enthalpy	-1603.86486669	Eh
Final Gibbs free energy	-1603.93645866	Eh

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