INDAPAMIDE_R_2

Title:	INDAPAMIDE_R_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285605
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_2
Cl	-5.189681	0.773282	-0.942316
S	-3.526621	-1.405790	0.909240
O	1.287755	2.418838	-0.532157
O	-2.428913	-2.199300	1.366446
O	-4.482341	-0.849802	1.802370
N	2.800711	0.609606	0.377763
N	1.416235	0.374393	0.366584
N	-4.289534	-2.257787	-0.241333
C	3.419293	0.539510	1.775114
C	4.877673	0.161781	1.501294
C	4.811575	-0.547659	0.177010
C	3.620028	-0.280007	-0.461476
C	3.165514	1.816662	2.537449
C	5.735452	-1.352233	-0.467581
C	3.279865	-0.742709	-1.713295
C	5.423759	-1.851343	-1.725602
C	4.214859	-1.551138	-2.344475
C	0.688590	1.408157	-0.229863
C	-0.756758	1.192432	-0.401605
C	-1.417845	0.122319	0.187796
C	-2.781642	-0.038964	0.030016
C	-1.474162	2.114729	-1.159056
C	-3.495440	0.892746	-0.724524
C	-2.834435	1.960490	-1.322553
H	2.905655	-0.302708	2.240562
H	5.274441	-0.459441	2.302157
H	5.506622	1.052542	1.431291
H	3.584895	1.723206	3.538062
H	3.640068	2.671315	2.052711
H	2.099128	2.015049	2.641990
H	1.155017	-0.594373	0.270061
H	6.681965	-1.591037	-0.000717
H	2.339486	-0.493267	-2.188078
H	6.135626	-2.486216	-2.236068
H	3.999701	-1.948377	-3.326882
H	-0.911100	-0.599683	0.814247
H	-0.958668	2.951085	-1.611506
H	-3.402879	2.669961	-1.907268
H	-3.916554	-3.183564	-0.377775
H	-5.294802	-2.192204	-0.216199
H	2.834747	1.586971	0.014594

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	1.712354
S2	C21	1.787804
S2	N8	1.622268
S2	O4	1.429566
S2	O5	1.421339
O3	C18	1.213201
N6	C9	1.529754
N6	C12	1.472078
N6	N7	1.404359
N6	H41	1.043213
N7	C18	1.397814
N7	H31	1.007998
N8	H40	1.007719
N8	H39	1.007370
C9	C10	1.531185
C9	C13	1.508866
C9	H25	1.090778
C10	C11	1.503796
C10	H27	1.092672
C10	H26	1.088450
C11	C14	1.384336
C11	C12	1.378073
C12	C15	1.377264
C13	H29	1.091148
C13	H30	1.089709
C13	H28	1.088963
C14	C16	1.388841
C14	H32	1.082070
C15	C17	1.387861
C15	H33	1.082568
C16	C17	1.390887
C16	H34	1.081847
C17	H35	1.081303
C18	C19	1.471415
C19	C22	1.392491
C19	C20	1.389090
C20	C21	1.382335
C20	H36	1.081905
C21	C23	1.395321
C22	C24	1.378718
C22	H37	1.081636
C23	C24	1.390915
C24	H38	1.080911

Total SCF energy

	Value	Units
Total Energy	-1868.12512052	Eh
Nuclear Repulsion	2365.38949190	Eh
Electronic Energy	-4233.51461242	Eh
One Electron Energy	-7238.61940783	Eh
Two Electron Energy	3005.10479541	Eh
Potential Energy	-3730.59989053	Eh
Kinetic Energy	1862.47477000	Eh
Virial Ratio	2.00303379
Dispersion correction	-0.021155442	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	38.21997	-33.84256	4.37740
y	-0.30181	-0.02397	-0.32578
z	4.65644	-5.40977	-0.75333
μ [Debye]			11.32036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1868.12512052	Eh
Final Single Point Energy	-1868.14628906
Nuclear Repulsion	2365.3894919	Eh
Zero point vibrational energy	0.32367575	Eh
Dispersion correction	-0.021155442	Eh


Total enthalpy	-1867.80011959	Eh
Final Gibbs free energy	-1867.87094224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License