REBAMIPIDE_4

Title:	REBAMIPIDE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285803
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_4
Cl	-6.466793	-0.880665	0.028932
O	2.154470	4.278158	0.136425
O	-0.116251	-2.916067	-1.298446
O	0.084637	4.108190	-0.612564
O	0.042091	-0.111582	1.387755
N	-0.258560	1.629034	0.036781
N	1.975460	-2.744193	-0.449323
C	1.870466	1.438561	-1.199578
C	1.129567	2.066312	0.009921
C	1.987499	-0.050590	-1.030017
C	3.081693	-0.621617	-0.267303
C	3.053533	-2.002237	-0.016297
C	0.998407	-0.839596	-1.490636
C	4.176298	0.114105	0.210922
C	0.882482	-2.242348	-1.112282
C	1.064441	3.587688	-0.167794
C	4.092242	-2.617336	0.686318
C	-0.763136	0.602426	0.650459
C	5.195521	-0.490878	0.907502
C	5.149496	-1.865961	1.143173
C	-2.173281	0.251626	0.516304
C	-2.517767	-1.089233	0.331813
C	-3.156942	1.241313	0.535650
C	-3.844414	-1.435907	0.172391
C	-4.482795	0.889881	0.395033
C	-4.820778	-0.447754	0.213172
H	2.842346	1.918846	-1.304595
H	1.304971	1.674066	-2.101933
H	1.612085	1.787527	0.947829
H	0.180178	-0.450857	-2.083493
H	-0.874118	2.205241	-0.528969
H	4.243075	1.175789	0.010926
H	1.923764	-3.722373	-0.209199
H	4.059332	-3.685217	0.864087
H	6.035224	0.092149	1.259614
H	5.952911	-2.348227	1.683957
H	-1.757710	-1.858200	0.231995
H	-2.896042	2.280581	0.696881
H	-4.123362	-2.465923	0.001139
H	-5.258331	1.641941	0.429071
H	2.839822	3.741155	0.542286
H	-0.439817	-0.806997	1.849936

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	1.711935
O2	C16	1.325693
O2	H41	0.960626
O3	C15	1.219025
O4	C16	1.195307
O5	C18	1.304532
O5	H42	0.964079
N6	C9	1.455620
N6	C18	1.298122
N6	H31	1.015381
N7	C12	1.378496
N7	C15	1.373304
N7	H33	1.008548
C8	C9	1.551093
C8	C10	1.503336
C8	H28	1.090638
C8	H27	1.089152
C9	C16	1.533104
C9	H29	1.090970
C10	C11	1.450884
C10	C13	1.346478
C11	C12	1.403534
C11	C14	1.402906
C12	C17	1.396757
C13	C15	1.457499
C13	H30	1.082634
C14	C19	1.374789
C14	H32	1.082419
C17	C20	1.375161
C17	H34	1.083077
C18	C21	1.459304
C19	C20	1.395891
C19	H35	1.081205
C20	H36	1.081898
C21	C22	1.396643
C21	C23	1.395508
C22	C24	1.380431
C22	H37	1.085799
C23	C25	1.378827
C23	H38	1.083578
C24	C26	1.389747
C24	H39	1.080774
C25	C26	1.391608
C25	H40	1.080837

Total SCF energy

	Value	Units
Total Energy	-1604.18902545	Eh
Nuclear Repulsion	2409.41374318	Eh
Electronic Energy	-4013.60276863	Eh
One Electron Energy	-6957.87504966	Eh
Two Electron Energy	2944.27228103	Eh
Potential Energy	-3202.08730144	Eh
Kinetic Energy	1597.89827598	Eh
Virial Ratio	2.00393689
Dispersion correction	-0.024483350	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.27126	-22.98035	1.29091
y	2.43920	-2.01044	0.42876
z	2.20328	-0.48865	1.71462
μ [Debye]			5.56311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.18902545	Eh
Final Single Point Energy	-1604.21754218
Nuclear Repulsion	2409.41374318	Eh
Zero point vibrational energy	0.32833314	Eh
Dispersion correction	-0.024483350	Eh


Total enthalpy	-1603.86638102	Eh
Final Gibbs free energy	-1603.93796778	Eh

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