GLICLAZIDE_1

Title:	GLICLAZIDE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285975
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H22N3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

44
GLICLAZIDE_1
C	-4.218644	2.198376	-0.221227
C	-3.705335	1.980171	1.056479
C	-3.021460	0.819668	1.364114
C	-2.846595	-0.136411	0.370237
C	-3.350333	0.050550	-0.913358
C	-4.029858	1.217357	-1.196798
H	-3.851913	2.727543	1.825799
H	-2.644050	0.646622	2.362915
H	-3.232490	-0.712791	-1.671040
H	-4.432577	1.368540	-2.190287
C	-4.992322	3.443939	-0.532824
H	-6.056115	3.275467	-0.352988
H	-4.679720	4.275380	0.096427
H	-4.877699	3.733586	-1.576098
S	-1.976356	-1.588676	0.748904
O	-1.877734	-1.764025	2.147079
O	-2.375067	-2.652427	-0.129587
N	-0.381063	-1.260719	0.235867
C	0.240823	-1.761560	-0.835234
N	1.473554	-1.373534	-1.099578
H	0.189491	-0.619906	0.779816
H	1.937379	-1.782475	-1.903550
O	-0.295082	-2.616987	-1.638192
H	-1.181733	-2.883006	-1.292815
C	3.295583	-0.989661	0.459329
C	2.454913	0.816527	-0.973215
C	4.379284	0.011196	0.113567
H	3.070760	-1.008111	1.527148
H	3.507150	-2.009465	0.137343
C	3.591910	1.296283	-0.100614
H	2.799038	0.625752	-1.996907
C	5.512099	0.463553	1.018938
C	4.677369	2.284455	-0.489135
C	5.850645	1.875196	0.451184
H	5.164389	0.535276	2.051869
H	4.957019	2.148259	-1.536219
H	4.386504	3.325487	-0.361422
H	5.970694	2.593786	1.260373
H	1.582819	1.468419	-1.011414
H	6.371161	-0.204677	1.010124
H	6.792193	1.862733	-0.095261
H	4.805483	-0.268831	-0.857992
H	3.171418	1.598541	0.866373
N	2.101189	-0.453762	-0.281226

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C11	1.499032
C1	C6	1.396344
C1	C2	1.394142
C2	C3	1.381699
C2	H7	1.082545
C3	C4	1.390128
C3	H8	1.081659
C4	S15	1.734871
C4	C5	1.391518
C5	C6	1.379685
C5	H9	1.081970
C6	H10	1.082617
C11	H12	1.091961
C11	H14	1.088786
C11	H13	1.088564
S15	N18	1.707549
S15	O17	1.436065
S15	O16	1.412575
N18	C19	1.335980
N18	H21	1.015900
C19	N20	1.319116
C19	O23	1.289841
N20	N44	1.381885
N20	H22	1.014267
O23	H24	0.988029
C25	C27	1.515148
C25	N44	1.504057
C25	H28	1.091386
C25	H29	1.090154
C26	C30	1.511410
C26	N44	1.489162
C26	H31	1.096705
C26	H39	1.089482
C27	C30	1.522261
C27	C32	1.519076
C27	H42	1.097264
C30	C33	1.518438
C30	H43	1.096922
C32	C34	1.558748
C32	H35	1.092242
C32	H40	1.088392
C33	C34	1.558291
C33	H36	1.092309
C33	H37	1.088421
C34	H38	1.088839
C34	H41	1.088701

Total SCF energy

	Value	Units
Total Energy	-1372.81541486	Eh
Nuclear Repulsion	2011.41105908	Eh
Electronic Energy	-3384.22647395	Eh
One Electron Energy	-5849.97896656	Eh
Two Electron Energy	2465.75249262	Eh
Potential Energy	-2739.62639961	Eh
Kinetic Energy	1366.81098475	Eh
Virial Ratio	2.00439302
Dispersion correction	-0.020350937	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.64898	-22.98560	0.66338
y	20.79874	-19.94027	0.85847
z	-3.14783	1.93333	-1.21450
μ [Debye]			4.13934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1372.81541486	Eh
Final Single Point Energy	-1372.84310731
Nuclear Repulsion	2011.41105908	Eh
Zero point vibrational energy	0.37370161	Eh
Dispersion correction	-0.020350937	Eh


Total enthalpy	-1372.44789037	Eh
Final Gibbs free energy	-1372.51730208	Eh

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