INDOMETHACIN_2

Title:	INDOMETHACIN_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285941
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_2
C	-1.665500	-0.984813	-0.335698
C	-2.327455	0.244436	-0.306457
C	-3.655235	0.313251	0.044664
C	-4.329422	-0.870860	0.361789
C	-3.657409	-2.093482	0.319500
C	-2.313044	-2.161713	-0.028503
C	-0.191469	0.706654	-0.962707
C	-1.380699	1.273586	-0.714911
H	-4.199110	1.247276	0.086410
H	-4.176523	-3.011885	0.548264
H	-1.826978	-3.122173	-0.068137
O	-5.619947	-0.729263	0.688133
C	-6.373967	-1.879889	1.031194
H	-7.372589	-1.522882	1.262628
H	-6.425076	-2.580373	0.194844
H	-5.954691	-2.376970	1.908663
C	-1.669472	2.730547	-0.815016
H	-1.411050	3.115272	-1.806711
H	-2.734740	2.922284	-0.680000
C	-0.863472	3.545719	0.200980
O	-1.244454	4.818110	0.345895
O	0.067102	3.114097	0.812983
C	1.000633	1.323887	-1.609615
H	0.658765	2.137202	-2.248243
H	1.699507	1.748278	-0.892084
H	1.533337	0.615542	-2.242104
C	0.713994	-1.524616	-0.491225
O	0.420247	-2.801044	-0.483071
C	2.093502	-1.122995	-0.239397
C	2.361101	-0.133337	0.708620
C	3.143737	-1.809223	-0.854717
C	3.667011	0.169214	1.034694
H	1.551123	0.393257	1.199171
C	4.449602	-1.490769	-0.546365
H	2.945008	-2.564444	-1.606651
C	4.705370	-0.504418	0.401307
H	3.885347	0.925514	1.775431
H	5.271341	-1.996092	-1.033814
Cl	6.326062	-0.116714	0.793865
N	-0.292119	-0.701896	-0.655266
H	1.177537	-3.320387	-0.190122
H	-2.008950	5.032766	-0.193282

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	1.438173
C1	C2	1.396457
C1	C6	1.377961
C2	C8	1.456822
C2	C3	1.375144
C3	C4	1.399005
C3	H9	1.081640
C4	C5	1.395777
C4	O12	1.338658
C5	C6	1.390352
C5	H10	1.079480
C6	H11	1.077179
C7	C23	1.490159
C7	N40	1.445221
C7	C8	1.340553
C8	C17	1.488673
O12	C13	1.417807
C13	H16	1.092169
C13	H15	1.092141
C13	H14	1.085478
C17	C20	1.531793
C17	H18	1.094648
C17	H19	1.090774
C20	O21	1.336086
C20	O22	1.194493
O21	H42	0.959814
C23	H24	1.089128
C23	H26	1.088838
C23	H25	1.087834
C27	C29	1.458684
C27	N40	1.309977
C27	O28	1.309818
O28	H41	0.963859
C29	C31	1.397326
C29	C30	1.396341
C30	C32	1.379588
C30	H33	1.083516
C31	C34	1.379049
C31	H35	1.084093
C32	C36	1.390377
C32	H37	1.080903
C34	C36	1.391542
C34	H38	1.080839
C36	Cl39	1.712034

Total SCF energy

	Value	Units
Total Energy	-1549.98585439	Eh
Nuclear Repulsion	2249.88434063	Eh
Electronic Energy	-3799.87019501	Eh
One Electron Energy	-6567.88722295	Eh
Two Electron Energy	2768.01702794	Eh
Potential Energy	-3093.88344334	Eh
Kinetic Energy	1543.89758895	Eh
Virial Ratio	2.00394344
Dispersion correction	-0.021990495	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.92418	25.28604	-0.63814
y	-2.10895	0.42028	-1.68867
z	-4.91577	3.68895	-1.22682
μ [Debye]			5.54782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1549.98585439	Eh
Final Single Point Energy	-1550.01170084
Nuclear Repulsion	2249.88434063	Eh
Zero point vibrational energy	0.33097839	Eh
Dispersion correction	-0.021990495	Eh


Total enthalpy	-1549.65746887	Eh
Final Gibbs free energy	-1549.72961475	Eh

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