INDOMETHACIN_6

Title:	INDOMETHACIN_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285937
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H17ClNO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
INDOMETHACIN_6
C	0.561337	0.380153	-0.557700
C	1.935188	0.542120	-0.393943
C	2.480522	1.797142	-0.243749
C	1.633150	2.907023	-0.285169
C	0.264149	2.734494	-0.507392
C	-0.281995	1.466507	-0.656031
C	1.612332	-1.698644	-0.696956
C	2.555503	-0.772665	-0.472478
H	3.541669	1.957344	-0.109554
H	-0.392670	3.588707	-0.571612
H	-1.340847	1.374991	-0.842596
O	2.226535	4.095654	-0.121127
C	1.437709	5.272701	-0.167113
H	2.124534	6.097399	-0.004713
H	0.958780	5.387502	-1.141992
H	0.682238	5.270526	0.621666
C	3.999372	-1.036875	-0.218022
H	4.381639	-1.821082	-0.875596
H	4.591905	-0.144607	-0.427870
C	4.235663	-1.489241	1.225428
O	5.513416	-1.509289	1.621334
O	3.359715	-1.834516	1.957971
C	1.762723	-3.177738	-0.737032
H	2.802384	-3.423511	-0.538524
H	1.171403	-3.659834	0.041300
H	1.483893	-3.603583	-1.698532
C	-0.843870	-1.605336	-0.849480
O	-0.868873	-2.799729	-1.383090
C	-2.105569	-1.018757	-0.402686
C	-3.226169	-1.063562	-1.233205
C	-2.207385	-0.502507	0.890182
C	-4.436484	-0.572646	-0.784672
H	-3.148737	-1.444799	-2.244840
C	-3.420980	-0.035488	1.347728
H	-1.340930	-0.479249	1.538627
C	-4.528986	-0.064411	0.505768
H	-5.306596	-0.580053	-1.425835
H	-3.517937	0.351090	2.352460
Cl	-6.031143	0.532940	1.070389
N	0.325822	-1.029974	-0.726347
H	-1.739364	-3.200148	-1.277354
H	6.110535	-1.201630	0.935960

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	N40	1.439572
C1	C2	1.393024
C1	C6	1.378783
C2	C8	1.455891
C2	C3	1.376600
C3	C4	1.396993
C3	H9	1.081529
C4	C5	1.397610
C4	O12	1.338603
C5	C6	1.388581
C5	H10	1.079451
C6	H11	1.079050
C7	C23	1.487260
C7	N40	1.450204
C7	C8	1.340671
C8	C17	1.489736
O12	C13	1.417674
C13	H15	1.092219
C13	H16	1.092206
C13	H14	1.085463
C17	C20	1.531018
C17	H18	1.092480
C17	H19	1.091455
C20	O21	1.337833
C20	O22	1.192946
O21	H42	0.959658
C23	H25	1.089898
C23	H26	1.087921
C23	H24	1.086602
C27	C29	1.461364
C27	N40	1.309344
C27	O28	1.308411
O28	H41	0.963987
C29	C31	1.395847
C29	C30	1.395533
C30	C32	1.380957
C30	H33	1.083855
C31	C34	1.378502
C31	H35	1.082481
C32	C36	1.389998
C32	H37	1.080851
C34	C36	1.391909
C34	H38	1.080893
C36	Cl39	1.712338

Total SCF energy

	Value	Units
Total Energy	-1549.98393719	Eh
Nuclear Repulsion	2249.07687409	Eh
Electronic Energy	-3799.06081128	Eh
One Electron Energy	-6566.09025942	Eh
Two Electron Energy	2767.02944815	Eh
Potential Energy	-3093.88355029	Eh
Kinetic Energy	1543.89961310	Eh
Virial Ratio	2.00394088
Dispersion correction	-0.021731687	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.33336	-19.95105	-0.61768
y	3.40150	-3.93616	-0.53466
z	-6.90740	4.90457	-2.00284
μ [Debye]			5.49802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1549.98393719	Eh
Final Single Point Energy	-1550.0095135
Nuclear Repulsion	2249.07687409	Eh
Zero point vibrational energy	0.33087567	Eh
Dispersion correction	-0.021731687	Eh


Total enthalpy	-1549.65525791	Eh
Final Gibbs free energy	-1549.72787507	Eh

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