PIROXICAM_1

Title:	PIROXICAM_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285832
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H14N3O4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
PIROXICAM_1
C	0.201303	0.485107	0.424183
C	1.185160	1.392181	0.113099
C	2.587847	0.980134	-0.017256
C	2.904972	-0.366659	-0.231389
H	3.380280	2.956247	0.202357
C	3.616294	1.912812	0.045910
C	4.214295	-0.783853	-0.358738
C	5.230795	0.159162	-0.284545
C	4.931992	1.498613	-0.086644
H	4.433544	-1.832457	-0.509387
H	6.260761	-0.157205	-0.381700
H	5.729662	2.227075	-0.031705
N	0.515790	-0.874149	0.731567
S	1.579329	-1.525546	-0.369737
O	2.000605	-2.792024	0.120009
O	0.965613	-1.387178	-1.646888
C	0.797361	-1.146320	2.151139
H	-0.072843	-0.844996	2.731996
H	0.966602	-2.210469	2.283933
H	1.667322	-0.589205	2.507734
O	0.940744	2.655037	-0.143919
H	-0.018613	2.818739	-0.050915
C	-1.179256	0.840817	0.278532
N	-2.058326	-0.233513	0.283089
O	-1.590114	1.998716	0.123346
H	-1.608586	-1.139112	0.330913
C	-3.401382	-0.181145	0.068259
C	-4.193847	-1.329026	0.009436
C	-5.310171	1.164908	-0.305622
H	-3.339188	1.814363	-0.059300
C	-5.542600	-1.193761	-0.207669
H	-3.734223	-2.299722	0.130942
C	-6.121116	0.072330	-0.367131
H	-5.656930	2.181410	-0.420725
H	-6.163980	-2.078412	-0.256841
H	-7.180151	0.191548	-0.538095
N	-3.986105	1.016142	-0.092342

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	C23	1.433069
C1	N13	1.428623
C1	C2	1.373874
C2	C3	1.467755
C2	O21	1.311717
C3	C4	1.400097
C3	C6	1.389813
C4	S14	1.766207
C4	C7	1.380071
H5	C6	1.081173
C6	C9	1.385710
C7	C8	1.388544
C7	H10	1.081820
C8	C9	1.386570
C8	H11	1.081830
C9	H12	1.081643
N13	S14	1.663822
N13	C17	1.472598
S14	O16	1.423695
S14	O15	1.421721
C17	H20	1.092872
C17	H18	1.088782
C17	H19	1.085675
O21	H22	0.977657
C23	N24	1.388153
C23	O25	1.238393
N24	C27	1.361137
N24	H26	1.012256
C27	C28	1.396099
C27	N37	1.342084
C28	C31	1.372795
C28	H32	1.080865
C29	C33	1.362036
C29	N37	1.349359
C29	H34	1.080170
H30	N37	1.027984
C31	C33	1.401105
C31	H35	1.082191
C33	H36	1.079350

Total SCF energy

	Value	Units
Total Energy	-1443.26019902	Eh
Nuclear Repulsion	2124.92247483	Eh
Electronic Energy	-3568.18267385	Eh
One Electron Energy	-6174.95520543	Eh
Two Electron Energy	2606.77253158	Eh
Potential Energy	-2880.43909048	Eh
Kinetic Energy	1437.17889146	Eh
Virial Ratio	2.00423142
Dispersion correction	-0.018772660	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20462	0.92912	-4.27550
y	1.00252	-0.01654	0.98598
z	5.68047	-4.68894	0.99153
μ [Debye]			11.43390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1443.26019902	Eh
Final Single Point Energy	-1443.28718118
Nuclear Repulsion	2124.92247483	Eh
Zero point vibrational energy	0.28788226	Eh
Dispersion correction	-0.018772660	Eh


Total enthalpy	-1442.97972181	Eh
Final Gibbs free energy	-1443.0441168	Eh

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