INDOMETHACIN_4

Title:	INDOMETHACIN_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285939
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_4
C	0.561336	0.380114	-0.557712
C	1.935191	0.542034	-0.393939
C	2.480565	1.797036	-0.243731
C	1.633231	2.906946	-0.285154
C	0.264226	2.734464	-0.507393
C	-0.281959	1.466496	-0.656046
C	1.612261	-1.698717	-0.696971
C	2.555461	-0.772773	-0.472475
H	3.541716	1.957202	-0.109524
H	-0.392565	3.588699	-0.571614
H	-1.340811	1.375016	-0.842623
O	2.226653	4.095557	-0.121100
C	1.437868	5.272631	-0.167092
H	2.124721	6.097304	-0.004684
H	0.958953	5.387449	-1.141976
H	0.682390	5.270479	0.621680
C	3.999316	-1.037031	-0.217993
H	4.381550	-1.821305	-0.875505
H	4.591893	-0.144806	-0.427903
C	4.235568	-1.489313	1.225490
O	5.513310	-1.509353	1.621430
O	3.359597	-1.834541	1.958027
C	1.762595	-3.177818	-0.737048
H	2.802241	-3.423632	-0.538517
H	1.171236	-3.659889	0.041270
H	1.483769	-3.603650	-1.698555
C	-0.843935	-1.605324	-0.849527
O	-0.868973	-2.799703	-1.383167
C	-2.105615	-1.018716	-0.402722
C	-3.226222	-1.063486	-1.233233
C	-2.207409	-0.502470	0.890150
C	-4.436521	-0.572540	-0.784691
H	-3.148805	-1.444718	-2.244872
C	-3.420988	-0.035421	1.347706
H	-1.340949	-0.479240	1.538589
C	-4.529000	-0.064309	0.505753
H	-5.306637	-0.579921	-1.425848
H	-3.517928	0.351154	2.352441
Cl	-6.031136	0.533078	1.070386
N	0.325776	-1.030004	-0.726374
H	-1.739472	-3.200102	-1.277435
H	6.110450	-1.201735	0.936055

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	1.455892
C2	C3	1.376599
C3	C4	1.396994
C3	H9	1.081530
C4	C5	1.397610
C4	O12	1.338604
C5	C6	1.388582
C5	H10	1.079452
C6	H11	1.079049
C7	C23	1.487261
C7	N40	1.450202
C7	C8	1.340670
C8	C17	1.489735
O12	C13	1.417674
C13	H15	1.092219
C13	H16	1.092206
C13	H14	1.085463
C17	C20	1.531018
C17	H18	1.092479
C17	H19	1.091456
C20	O21	1.337832
C20	O22	1.192945
O21	H42	0.959658
C23	H25	1.089898
C23	H26	1.087921
C23	H24	1.086602
C27	C29	1.461362
C27	N40	1.309345
C27	O28	1.308411
O28	H41	0.963985
C29	C31	1.395847
C29	C30	1.395533
C30	C32	1.380957
C30	H33	1.083856
C31	C34	1.378501
C31	H35	1.082481
C32	C36	1.389999
C32	H37	1.080851
C34	C36	1.391909
C34	H38	1.080893
C36	Cl39	1.712336

Total SCF energy

	Value	Units
Total Energy	-1549.98393565	Eh
Nuclear Repulsion	2249.08125157	Eh
Electronic Energy	-3799.06518722	Eh
One Electron Energy	-6566.09893181	Eh
Two Electron Energy	2767.03374459	Eh
Potential Energy	-3093.88348623	Eh
Kinetic Energy	1543.89955058	Eh
Virial Ratio	2.00394092
Dispersion correction	-0.021731706	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.33349	-19.95118	-0.61769
y	3.40078	-3.93548	-0.53471
z	-6.90741	4.90453	-2.00288
μ [Debye]			5.49815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1549.98393565	Eh
Final Single Point Energy	-1550.0095135
Nuclear Repulsion	2249.08125157	Eh
Zero point vibrational energy	0.33087571	Eh
Dispersion correction	-0.021731706	Eh


Total enthalpy	-1549.65525787	Eh
Final Gibbs free energy	-1549.72787515	Eh

Report data

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