INDOMETHACIN_3

Title:	INDOMETHACIN_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285940
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_3
C	-1.421814	-0.972909	0.120407
C	-2.212837	0.075971	-0.347505
C	-3.553856	-0.107508	-0.586146
C	-4.110500	-1.369710	-0.353271
C	-3.307146	-2.414292	0.107185
C	-1.951437	-2.225789	0.348476
C	-0.111500	0.943015	-0.131210
C	-1.367966	1.255102	-0.477275
H	-4.195682	0.686212	-0.943892
H	-3.731294	-3.388893	0.295753
H	-1.366333	-3.050194	0.719242
O	-5.420988	-1.476598	-0.599824
C	-6.064760	-2.720813	-0.378607
H	-7.106909	-2.566598	-0.639961
H	-5.642680	-3.500262	-1.016642
H	-5.994365	-3.017754	0.669918
C	-1.881502	2.617104	-0.797180
H	-1.149394	3.193318	-1.367327
H	-2.772197	2.545057	-1.423925
C	-2.195236	3.410964	0.474285
O	-2.950356	4.502085	0.303616
O	-1.773722	3.116404	1.550412
C	1.025980	1.875629	0.104831
H	0.629100	2.885231	0.169232
H	1.514379	1.674035	1.057541
H	1.782985	1.851459	-0.676876
C	0.972793	-1.157258	0.571975
O	0.745223	-2.299972	1.171073
C	2.364302	-0.793171	0.301795
C	3.308962	-0.858224	1.327234
C	2.762442	-0.498129	-1.001016
C	4.637245	-0.596101	1.057957
H	3.004123	-1.073661	2.344794
C	4.093866	-0.261006	-1.276748
H	2.033386	-0.474034	-1.801262
C	5.024601	-0.301280	-0.244588
H	5.374276	-0.617058	1.848304
H	4.417393	-0.046483	-2.285583
Cl	6.674038	0.011589	-0.583557
N	-0.079571	-0.466512	0.218929
H	1.564160	-2.798877	1.267239
H	-3.226715	4.613771	-0.608449

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	1.437971
C1	C2	1.394564
C1	C6	1.379211
C2	C8	1.456364
C2	C3	1.374389
C3	C4	1.399013
C3	H9	1.081626
C4	C5	1.395904
C4	O12	1.337756
C5	C6	1.389857
C5	H10	1.079494
C6	H11	1.076781
C7	C23	1.489747
C7	N40	1.452716
C7	C8	1.340099
C8	C17	1.490338
O12	C13	1.418256
C13	H15	1.092145
C13	H16	1.092032
C13	H14	1.085432
C17	C20	1.531426
C17	H18	1.092278
C17	H19	1.091484
C20	O21	1.337864
C20	O22	1.192681
O21	H42	0.959537
C23	H25	1.089417
C23	H26	1.088442
C23	H24	1.086719
C27	C29	1.463507
C27	O28	1.310153
C27	N40	1.307380
O28	H41	0.963749
C29	C30	1.395758
C29	C31	1.393873
C30	C32	1.380418
C30	H33	1.083867
C31	C34	1.380198
C31	H35	1.082819
C32	C36	1.390535
C32	H37	1.080880
C34	C36	1.390411
C34	H38	1.080943
C36	Cl39	1.712726

Total SCF energy

	Value	Units
Total Energy	-1549.98372606	Eh
Nuclear Repulsion	2229.08054114	Eh
Electronic Energy	-3779.06426719	Eh
One Electron Energy	-6526.12094453	Eh
Two Electron Energy	2747.05667734	Eh
Potential Energy	-3093.88051445	Eh
Kinetic Energy	1543.89678839	Eh
Virial Ratio	2.00394258
Dispersion correction	-0.021604364	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.95282	24.51082	0.55800
y	-2.97832	1.32997	-1.64835
z	-1.61191	0.60233	-1.00958
μ [Debye]			5.11380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1549.98372606	Eh
Final Single Point Energy	-1550.00915498
Nuclear Repulsion	2229.08054114	Eh
Zero point vibrational energy	0.33089375	Eh
Dispersion correction	-0.021604364	Eh


Total enthalpy	-1549.65485087	Eh
Final Gibbs free energy	-1549.72749092	Eh

Report data

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