GLICLAZIDE_3

Title:	GLICLAZIDE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285973
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_3
C	5.612513	1.498787	-0.121212
C	5.207907	0.782947	-1.246450
C	4.150132	-0.105765	-1.185493
C	3.484402	-0.273644	0.022146
C	3.867585	0.423886	1.162264
C	4.926475	1.306597	1.078853
H	5.737470	0.913796	-2.181743
H	3.854793	-0.680610	-2.053143
H	3.354466	0.257099	2.100118
H	5.237027	1.848861	1.963221
C	6.788955	2.427282	-0.186259
H	7.699600	1.896615	0.098947
H	6.935626	2.815791	-1.192642
H	6.671407	3.267088	0.496992
S	2.165011	-1.412039	0.118068
O	2.184303	-2.280667	-1.004184
O	1.995381	-1.885288	1.443271
N	0.846929	-0.307456	-0.140769
C	-0.431386	-0.730010	-0.065366
N	-1.395673	0.248265	-0.435520
H	1.064624	0.517764	-0.677322
H	-1.241205	1.204018	-0.150925
O	-0.821305	-1.827926	0.256478
C	-3.378017	0.373055	1.104316
C	-3.659213	-0.110638	-1.318438
C	-4.655618	0.947767	0.538612
H	-3.545581	-0.453304	1.793944
H	-2.691712	1.080960	1.562545
C	-4.982679	-0.007979	-0.601696
H	-3.405746	0.796671	-1.864741
C	-5.981037	1.047684	1.276453
C	-6.257262	0.589829	-1.174099
C	-7.010878	1.055578	0.107329
H	-6.125507	0.173518	1.914561
H	-6.020851	1.441221	-1.815702
H	-6.836129	-0.115576	-1.766099
H	-7.845911	0.394743	0.331804
H	-3.500962	-0.976770	-1.956212
H	-6.059628	1.930294	1.907634
H	-7.430165	2.049302	-0.038129
H	-4.429433	1.924904	0.094756
H	-5.220112	-0.987340	-0.167326
N	-2.695190	-0.215292	-0.144865
H	-2.486214	-1.216906	0.052105

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	1.500117
C1	C6	1.395615
C1	C2	1.393662
C2	C3	1.382900
C2	H7	1.082743
C3	C4	1.389162
C3	H8	1.081891
C4	S15	1.745261
C4	C5	1.390412
C5	C6	1.381081
C5	H9	1.081979
C6	H10	1.082866
C11	H12	1.091890
C11	H14	1.089001
C11	H13	1.088696
S15	N18	1.739092
S15	O16	1.419273
S15	O17	1.417357
N18	C19	1.348453
N18	H21	1.008101
C19	N20	1.422633
C19	O23	1.208735
N20	N43	1.410003
N20	H22	1.009118
C24	N43	1.540408
C24	C26	1.510821
C24	H27	1.089281
C24	H28	1.087252
C25	N43	1.522356
C25	C29	1.508582
C25	H30	1.088991
C25	H38	1.087191
C26	C29	1.523391
C26	C31	1.520240
C26	H41	1.096797
C29	C32	1.519731
C29	H42	1.097360
C31	C33	1.558039
C31	H34	1.091888
C31	H39	1.087918
C32	C33	1.557857
C32	H35	1.091977
C32	H36	1.087726
C33	H40	1.088323
C33	H37	1.088289
N43	H44	1.041969

Total SCF energy

	Value	Units
Total Energy	-1372.80580450	Eh
Nuclear Repulsion	1956.37816589	Eh
Electronic Energy	-3329.18397038	Eh
One Electron Energy	-5741.09985051	Eh
Two Electron Energy	2411.91588013	Eh
Potential Energy	-2739.60500290	Eh
Kinetic Energy	1366.79919840	Eh
Virial Ratio	2.00439465
Dispersion correction	-0.019745145	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.17889	22.86230	-3.31659
y	17.93307	-14.83116	3.10191
z	-1.18994	0.71702	-0.47291
μ [Debye]			11.60499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1372.8058045	Eh
Final Single Point Energy	-1372.83348411
Nuclear Repulsion	1956.37816589	Eh
Zero point vibrational energy	0.37445787	Eh
Dispersion correction	-0.019745145	Eh


Total enthalpy	-1372.43709345	Eh
Final Gibbs free energy	-1372.50748358	Eh

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