INDAPAMIDE_R_1

Title:	INDAPAMIDE_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285606
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H17ClN3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
INDAPAMIDE_R_1
Cl	5.193431	-0.824308	-0.898990
S	3.546554	1.443778	0.860973
O	-1.234432	-2.419387	-0.589947
O	2.449555	2.245719	1.300492
O	4.496618	0.891311	1.760825
N	-2.819045	-0.612334	0.329778
N	-1.463661	-0.345147	0.196714
N	4.317091	2.261405	-0.304630
C	-3.303402	-0.533868	1.744495
C	-4.801437	-0.256892	1.564345
C	-4.848906	0.473400	0.249485
C	-3.670077	0.251964	-0.441429
C	-2.945391	-1.768969	2.538519
C	-5.836263	1.244813	-0.331389
C	-3.423856	0.768573	-1.695867
C	-5.612180	1.786315	-1.593076
C	-4.421491	1.552456	-2.265960
C	-0.682547	-1.299182	-0.263198
C	0.751887	-1.150693	-0.418893
C	1.423286	-0.067717	0.143416
C	2.789357	0.061734	0.007549
C	1.466749	-2.116905	-1.128807
C	3.499788	-0.910007	-0.703289
C	2.830459	-1.989023	-1.273400
H	-2.839861	0.352990	2.196035
H	-5.204811	0.315373	2.397586
H	-5.358211	-1.195979	1.504019
H	-3.303327	-1.668335	3.562486
H	-3.405738	-2.657940	2.105341
H	-1.865513	-1.920103	2.589181
H	-1.108371	0.581260	0.400358
H	-6.767200	1.433138	0.187942
H	-2.497668	0.580737	-2.225121
H	-6.374253	2.399568	-2.054737
H	-4.264402	1.982840	-3.245860
H	0.921691	0.692611	0.728194
H	0.955186	-2.962141	-1.567792
H	3.395725	-2.728055	-1.823381
H	3.934261	3.173837	-0.494547
H	5.322673	2.206114	-0.267182
H	-2.199082	-2.317693	-0.425659

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	C23	1.707065
S2	C21	1.792129
S2	N8	1.618911
S2	O4	1.428178
S2	O5	1.420414
O3	C18	1.290814
O3	H41	0.983810
N6	C9	1.497392
N6	C12	1.437368
N6	N7	1.387862
N7	C18	1.315994
N7	H31	1.012883
N8	H40	1.007797
N8	H39	1.007551
C9	C10	1.534040
C9	C13	1.511331
C9	H25	1.097851
C10	C11	1.504804
C10	H27	1.093399
C10	H26	1.088342
C11	C12	1.384209
C11	C14	1.381074
C12	C15	1.378813
C13	H30	1.091579
C13	H29	1.090794
C13	H28	1.089382
C14	C16	1.391148
C14	H32	1.082504
C15	C17	1.390954
C15	H33	1.083151
C16	C17	1.387517
C16	H34	1.081649
C17	H35	1.081717
C18	C19	1.450480
C19	C22	1.395912
C19	C20	1.392769
C20	C21	1.378901
C20	H36	1.082433
C21	C23	1.397957
C22	C24	1.377304
C22	H37	1.081124
C23	C24	1.391870
C24	H38	1.080821

Total SCF energy

	Value	Units
Total Energy	-1868.12275720	Eh
Nuclear Repulsion	2365.62461219	Eh
Electronic Energy	-4233.74736938	Eh
One Electron Energy	-7238.60411605	Eh
Two Electron Energy	3004.85674666	Eh
Potential Energy	-3730.59687974	Eh
Kinetic Energy	1862.47412255	Eh
Virial Ratio	2.00303287
Dispersion correction	-0.020985879	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-37.23187	35.12470	-2.10717
y	-0.44543	-0.21540	-0.66082
z	4.74457	-5.73963	-0.99507
μ [Debye]			6.15672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1868.1227572	Eh
Final Single Point Energy	-1868.14376357
Nuclear Repulsion	2365.62461219	Eh
Zero point vibrational energy	0.32285617	Eh
Dispersion correction	-0.020985879	Eh


Total enthalpy	-1867.79848414	Eh
Final Gibbs free energy	-1867.86918683	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License