GLICLAZIDE_2

Title:	GLICLAZIDE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285974
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_2
C	-4.219908	2.198408	-0.220433
C	-3.706775	1.979705	1.057186
C	-3.022367	0.819298	1.364274
C	-2.846836	-0.136063	0.369899
C	-3.350362	0.051447	-0.913761
C	-4.030364	1.218048	-1.196619
H	-3.853897	2.726509	1.826940
H	-2.645121	0.645836	2.363064
H	-3.231974	-0.711381	-1.671874
H	-4.432945	1.369656	-2.190109
C	-4.994254	3.443594	-0.531874
H	-6.059372	3.270505	-0.364731
H	-4.691080	4.271934	0.105956
H	-4.869494	3.740329	-1.572032
S	-1.976258	-1.588271	0.747979
O	-1.877481	-1.764096	2.146086
O	-2.374882	-2.651785	-0.130849
N	-0.381059	-1.259908	0.234899
C	0.240962	-1.760680	-0.836160
N	1.473801	-1.372784	-1.100209
H	0.189508	-0.619284	0.779059
H	1.937692	-1.781615	-1.904198
O	-0.294903	-2.615898	-1.639366
C	3.295504	-0.989727	0.459263
C	2.455804	0.816932	-0.973257
C	4.379705	0.010639	0.113665
H	3.070487	-1.008003	1.527045
H	3.506638	-2.009649	0.137373
C	3.592923	1.296094	-0.100485
H	2.799947	0.626169	-1.996946
C	5.512643	0.462409	1.019176
C	4.678862	2.283823	-0.488804
C	5.851851	1.873972	0.451612
H	5.164887	0.534164	2.052090
H	4.958568	2.147588	-1.535869
H	4.388442	3.324973	-0.361038
H	5.972096	2.592424	1.260894
H	1.583992	1.469200	-1.011443
H	6.371415	-0.206194	1.010351
H	6.793464	1.861176	-0.094716
H	4.805857	-0.269515	-0.857879
H	3.172466	1.598454	0.866486
N	2.101466	-0.453330	-0.281522
H	-1.181600	-2.881952	-1.294123

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	1.499031
C1	C6	1.396414
C1	C2	1.394076
C2	C3	1.381760
C2	H7	1.082535
C3	C4	1.390075
C3	H8	1.081658
C4	S15	1.734866
C4	C5	1.391575
C5	C6	1.379626
C5	H9	1.081969
C6	H10	1.082626
C11	H12	1.091958
C11	H14	1.088828
C11	H13	1.088526
S15	N18	1.707552
S15	O17	1.436072
S15	O16	1.412577
N18	C19	1.335983
N18	H21	1.015902
C19	N20	1.319120
C19	O23	1.289841
N20	N43	1.381885
N20	H22	1.014266
O23	H44	0.988033
C24	C26	1.515144
C24	N43	1.504065
C24	H27	1.091387
C24	H28	1.090152
C25	C29	1.511412
C25	N43	1.489167
C25	H30	1.096706
C25	H38	1.089481
C26	C29	1.522262
C26	C31	1.519077
C26	H41	1.097265
C29	C32	1.518441
C29	H42	1.096922
C31	C33	1.558750
C31	H34	1.092243
C31	H39	1.088392
C32	C33	1.558289
C32	H35	1.092310
C32	H36	1.088421
C33	H37	1.088839
C33	H40	1.088702

Total SCF energy

	Value	Units
Total Energy	-1372.81541342	Eh
Nuclear Repulsion	2011.43558934	Eh
Electronic Energy	-3384.25100276	Eh
One Electron Energy	-5850.02755902	Eh
Two Electron Energy	2465.77655626	Eh
Potential Energy	-2739.62635735	Eh
Kinetic Energy	1366.81094393	Eh
Virial Ratio	2.00439305
Dispersion correction	-0.020350045	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.64889	-22.98601	0.66289
y	20.79160	-19.93292	0.85868
z	-3.14066	1.92601	-1.21465
μ [Debye]			4.13940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1372.81541342	Eh
Final Single Point Energy	-1372.84310789
Nuclear Repulsion	2011.43558934	Eh
Zero point vibrational energy	0.37370946	Eh
Dispersion correction	-0.020350045	Eh


Total enthalpy	-1372.44789041	Eh
Final Gibbs free energy	-1372.51725225	Eh

Report data

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