INDAPAMIDE_R_4

Title:	INDAPAMIDE_R_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285603
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_4
Cl	4.745244	-0.742989	1.888566
S	4.154517	0.883360	-0.905076
O	-0.747631	-0.409491	-1.849705
O	3.674908	1.409954	-2.120206
O	4.617755	1.916987	0.142983
N	-3.079246	-0.569343	-0.350691
N	-1.805807	-0.641704	0.159704
N	5.468707	0.019368	-1.176264
C	-3.895571	-1.792934	-0.204143
C	-5.323647	-1.257843	-0.390522
C	-5.204676	0.171462	0.069024
C	-3.860638	0.526357	0.069531
C	-6.157247	1.102364	0.423008
C	-3.434694	1.791213	0.422850
C	-5.750116	2.384973	0.786289
C	-4.405858	2.721278	0.785089
C	-0.722548	-0.531687	-0.650772
C	0.611163	-0.584049	0.063551
C	1.660201	0.063332	-0.571905
C	2.927361	0.034332	-0.010292
C	0.858652	-1.274671	1.240124
C	3.176659	-0.663487	1.179651
C	2.132129	-1.319533	1.795278
H	-6.054870	-1.840160	0.167520
H	-5.601087	-1.294782	-1.447821
H	-1.698478	-0.546506	1.161719
H	-7.208445	0.841545	0.426689
H	-2.385904	2.060189	0.406466
H	-6.488212	3.122378	1.072141
H	-4.103739	3.721622	1.067267
H	1.469128	0.570602	-1.508931
H	0.063802	-1.820594	1.732462
H	2.316819	-1.872689	2.705670
H	5.473324	-0.463234	-2.065491
H	5.874314	-0.471085	-0.388654
H	5.363212	2.458126	-0.162799
C	-3.473347	-2.876641	-1.170997
H	-2.438335	-3.177106	-1.000524
H	-4.100711	-3.759757	-1.047753
H	-3.558954	-2.522620	-2.198022
H	-3.789794	-2.152723	0.831330

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	C22	1.723177
S2	C20	1.739942
S2	N8	1.595970
S2	O5	1.543179
S2	O4	1.408498
O3	C17	1.205405
O5	H36	0.970588
N6	C9	1.478187
N6	C12	1.409865
N6	N7	1.373822
N7	C17	1.357360
N7	H26	1.012233
N8	H35	1.012616
N8	H34	1.011756
C9	C10	1.536379
C9	C37	1.512449
C9	H41	1.101291
C10	C11	1.506071
C10	H25	1.093718
C10	H24	1.088665
C11	C12	1.390104
C11	C13	1.378142
C12	C14	1.380624
C13	C15	1.393849
C13	H27	1.083078
C14	C16	1.392623
C14	H28	1.082856
C15	C16	1.385688
C15	H29	1.081787
C16	H30	1.082399
C17	C18	1.513864
C18	C19	1.386862
C18	C21	1.386555
C19	C20	1.386342
C19	H31	1.082520
C20	C22	1.401808
C21	C23	1.389947
C21	H32	1.082689
C22	C23	1.378563
C23	H33	1.081159
C37	H38	1.091142
C37	H39	1.090261
C37	H40	1.089697

Total SCF energy

	Value	Units
Total Energy	-1868.07729679	Eh
Nuclear Repulsion	2338.94186160	Eh
Electronic Energy	-4207.01915839	Eh
One Electron Energy	-7185.80169222	Eh
Two Electron Energy	2978.78253384	Eh
Potential Energy	-3730.51337682	Eh
Kinetic Energy	1862.43608004	Eh
Virial Ratio	2.00302895
Dispersion correction	-0.020499106	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.88020	38.65996	5.77976
y	-5.96313	5.47607	-0.48707
z	-2.94105	4.05299	1.11194
μ [Debye]			15.01152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1868.07729679	Eh
Final Single Point Energy	-1868.09779282
Nuclear Repulsion	2338.9418616	Eh
Zero point vibrational energy	0.32049811	Eh
Dispersion correction	-0.020499106	Eh


Total enthalpy	-1867.75434541	Eh
Final Gibbs free energy	-1867.82608463	Eh

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