DERACOXIB_1

Title:	DERACOXIB_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286034
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_1
C	0.678797	3.095030	-0.628555
C	0.917469	1.740426	-0.645644
C	1.906074	1.191345	0.165716
C	2.648143	2.038913	0.989190
C	2.392717	3.390143	1.005924
C	1.404183	3.963341	0.198964
H	0.327462	1.140033	-1.325025
H	3.417640	1.637509	1.635940
H	2.954511	4.054234	1.648420
O	1.261204	5.280033	0.311208
F	-0.276937	3.560472	-1.443561
C	0.344639	6.033115	-0.485345
H	0.568372	5.927363	-1.545283
H	-0.683528	5.737068	-0.285912
H	0.493995	7.064323	-0.181241
C	2.215282	-0.233597	0.143995
C	3.466082	-0.858476	0.203509
H	4.422203	-0.366614	0.243660
C	3.232445	-2.212295	0.123057
N	1.289417	-1.207453	0.045319
N	1.915719	-2.398441	0.027549
C	4.179894	-3.383861	0.092084
H	4.791002	-3.453796	0.993928
F	3.448348	-4.517318	-0.028928
F	4.984782	-3.269759	-0.977251
C	-0.145498	-1.154124	0.064197
C	-0.779916	-0.664475	1.194380
C	-0.846575	-1.621116	-1.035226
C	-2.162239	-0.638089	1.218433
H	-0.202400	-0.316040	2.040160
C	-2.231151	-1.602369	-0.997832
H	-0.323615	-1.987895	-1.909703
C	-2.875385	-1.104551	0.123354
H	-2.689370	-0.284734	2.094278
H	-2.810965	-1.981583	-1.828277
S	-4.660022	-1.115191	0.182037
O	-5.082173	-2.072074	-0.785106
O	-5.012381	-1.190342	1.560210
N	-5.064337	0.369385	-0.358243
H	-5.528315	0.359113	-1.253723
H	-5.518650	0.938612	0.339444
H	1.395781	-3.261635	-0.023646

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	1.401762
C1	C2	1.375576
C1	F11	1.339514
C2	C3	1.391810
C2	H7	1.081729
C3	C16	1.458266
C3	C4	1.395402
C4	C5	1.375262
C4	H8	1.082375
C5	C6	1.398907
C5	H9	1.081402
C6	O10	1.329180
O10	C12	1.428888
C12	H13	1.088443
C12	H14	1.088368
C12	H15	1.085438
C16	C17	1.399470
C16	N20	1.347352
C17	C19	1.376185
C17	H18	1.075968
C19	C22	1.507045
C19	N21	1.333244
N20	C26	1.436030
N20	N21	1.345742
N21	H42	1.008990
C22	F24	1.354448
C22	F25	1.343258
C22	H23	1.091635
C26	C27	1.385480
C26	C28	1.385035
C27	C29	1.382784
C27	H30	1.081793
C28	C31	1.385208
C28	H32	1.082924
C29	C33	1.387574
C29	H34	1.081587
C31	C33	1.385611
C31	H35	1.081493
C33	S36	1.785633
S36	N39	1.630748
S36	O37	1.424501
S36	O38	1.424488
N39	H40	1.008596
N39	H41	1.008557

Total SCF energy

	Value	Units
Total Energy	-1744.35806641	Eh
Nuclear Repulsion	2619.64798840	Eh
Electronic Energy	-4364.00605481	Eh
One Electron Energy	-7576.28110660	Eh
Two Electron Energy	3212.27505179	Eh
Potential Energy	-3481.59695607	Eh
Kinetic Energy	1737.23888966	Eh
Virial Ratio	2.00409798
Dispersion correction	-0.020984755	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30238	9.68066	2.37828
y	18.73615	-18.14655	0.58961
z	3.04975	-2.87061	0.17913
μ [Debye]			6.24473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.35806641	Eh
Final Single Point Energy	-1744.38763585
Nuclear Repulsion	2619.6479884	Eh
Zero point vibrational energy	0.31354714	Eh
Dispersion correction	-0.020984755	Eh


Total enthalpy	-1744.04875986	Eh
Final Gibbs free energy	-1744.1263131	Eh

Report data

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