DERACOXIB_2

Title:	DERACOXIB_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286033
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H15F3N3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
DERACOXIB_2
C	-2.999546	2.505284	0.592359
C	-2.758412	1.154424	0.739787
C	-2.005691	0.474585	-0.208944
C	-1.517005	1.175398	-1.309509
C	-1.777142	2.522754	-1.452159
C	-2.529157	3.223210	-0.509025
H	-3.148571	0.651801	1.615293
H	-0.951821	0.656893	-2.074025
H	-1.420361	3.072328	-2.312929
O	-2.702176	4.536456	-0.720435
F	-3.685873	3.129660	1.558452
C	-3.893417	5.185181	-0.274067
H	-4.767863	4.561102	-0.461707
H	-3.837140	5.434198	0.783536
H	-3.965989	6.095420	-0.862502
C	-1.762595	-0.968653	-0.058429
C	-2.658970	-1.994706	-0.006189
H	-3.732113	-1.916839	-0.035307
C	-1.875268	-3.169914	0.026342
N	-0.511640	-1.556706	-0.043693
N	-0.594631	-2.906178	-0.006076
C	-2.340231	-4.589430	0.084369
H	-1.507154	-5.293646	0.106057
F	-3.103172	-4.774359	1.189973
F	-3.117688	-4.859712	-0.993415
C	0.759590	-0.985534	0.019421
C	0.968128	0.272206	0.590316
C	1.839804	-1.724929	-0.477516
C	2.239502	0.797712	0.650372
H	0.142188	0.832884	0.999221
C	3.112053	-1.209359	-0.423532
H	1.655120	-2.699369	-0.903921
C	3.302522	0.055372	0.138532
H	2.405920	1.770890	1.092558
H	3.940613	-1.774743	-0.829940
S	4.872668	0.731832	0.276684
O	5.692113	0.200537	-0.944765
O	4.921541	2.140285	0.363678
N	5.557603	0.019279	1.513003
H	5.288825	-0.925850	1.739984
H	6.487653	0.320824	1.771342
H	5.555264	0.740446	-1.737541

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	C6	1.396327
C1	C2	1.380110
C1	F11	1.339487
C2	C3	1.388834
C2	H7	1.082296
C3	C16	1.471287
C3	C4	1.393268
C4	C5	1.379633
C4	H8	1.082943
C5	C6	1.394872
C5	H9	1.081781
C6	O10	1.341359
O10	C12	1.427986
C12	H13	1.090568
C12	H14	1.087980
C12	H15	1.086305
C16	N20	1.382357
C16	C17	1.363452
C17	C19	1.412926
C17	H18	1.076358
C19	C22	1.494852
C19	N21	1.307914
N20	C26	1.395079
N20	N21	1.352545
C22	F25	1.356138
C22	F24	1.355964
C22	H23	1.091058
C26	C28	1.400183
C26	C27	1.396896
C27	C29	1.377009
C27	H30	1.078768
C28	C31	1.373806
C28	H32	1.079566
C29	C33	1.393937
C29	H34	1.081804
C31	C33	1.397046
C31	H35	1.082284
C33	S36	1.715238
S36	N39	1.582831
S36	O37	1.563874
S36	O38	1.411983
O37	H42	0.968877
N39	H41	1.011267
N39	H40	1.008479

Total SCF energy

	Value	Units
Total Energy	-1744.32149343	Eh
Nuclear Repulsion	2591.23585440	Eh
Electronic Energy	-4335.55734782	Eh
One Electron Energy	-7520.93516857	Eh
Two Electron Energy	3185.37782075	Eh
Potential Energy	-3481.54337801	Eh
Kinetic Energy	1737.22188458	Eh
Virial Ratio	2.00408676
Dispersion correction	-0.020849726	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.41327	-5.10165	6.31162
y	17.12345	-16.32650	0.79695
z	-3.20423	3.18671	-0.01752
μ [Debye]			16.17031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.32149343	Eh
Final Single Point Energy	-1744.35156356
Nuclear Repulsion	2591.2358544	Eh
Zero point vibrational energy	0.31145387	Eh
Dispersion correction	-0.020849726	Eh


Total enthalpy	-1744.01449675	Eh
Final Gibbs free energy	-1744.0922861	Eh

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