CELECOXIB_2

Title:	CELECOXIB_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286102
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H15F3N3O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
CELECOXIB_2
C	-3.004674	-1.561572	-0.040468
C	-3.266182	-0.177764	0.044181
C	-2.037845	0.416900	0.014428
N	-1.122747	-0.614083	-0.070228
H	-4.221413	0.317277	0.072326
N	-1.726976	-1.820126	-0.115333
C	-4.010411	-2.679089	-0.019616
F	-3.511157	-3.807379	-0.513559
F	-5.086873	-2.343456	-0.738757
F	-4.421428	-2.920344	1.231371
C	-1.701859	1.850074	-0.023508
C	-2.068845	2.681211	1.029487
C	-1.044992	2.399684	-1.121486
C	-1.769771	4.033134	0.988226
H	-2.583606	2.264882	1.886580
C	-0.749861	3.750679	-1.153312
H	-0.776363	1.768946	-1.960788
C	-1.105836	4.591214	-0.100320
H	-2.060769	4.666279	1.817694
H	-0.245284	4.164808	-2.018028
C	-0.817494	6.064141	-0.156592
H	-1.658318	6.598619	-0.602987
H	-0.658481	6.476787	0.838780
H	0.063526	6.275372	-0.761192
C	0.274423	-0.601628	-0.051773
C	0.945587	-1.694719	-0.611925
C	0.991267	0.442136	0.537665
C	2.318576	-1.743235	-0.596420
H	0.368149	-2.495052	-1.049663
C	2.367764	0.403992	0.555605
H	0.477707	1.274606	0.992764
C	3.022552	-0.686733	-0.014540
H	2.832734	-2.583271	-1.044441
H	2.927512	1.209994	1.011094
S	4.735402	-0.712766	0.082465
O	5.229446	-1.566139	-1.130784
O	5.363797	0.551212	0.124255
N	5.096806	-1.608030	1.337443
H	6.074331	-1.689323	1.584255
H	4.488340	-2.377056	1.574535
H	5.310116	-1.038387	-1.939344

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	C7	1.503591
C1	C2	1.410842
C1	N6	1.305744
C2	C3	1.365036
C2	H5	1.076255
C3	C11	1.472519
C3	N4	1.381122
N4	C25	1.397347
N4	N6	1.349691
C7	F10	1.338696
C7	F9	1.337379
C7	F8	1.329012
C11	C13	1.392516
C11	C12	1.390779
C12	C14	1.385223
C12	H15	1.083013
C13	C16	1.383222
C13	H17	1.083707
C14	C18	1.391832
C14	H19	1.083314
C16	C18	1.393560
C16	H20	1.083436
C18	C21	1.501939
C21	H22	1.091751
C21	H24	1.089200
C21	H23	1.089187
C25	C26	1.399671
C25	C27	1.396691
C26	C28	1.373933
C26	H29	1.079621
C27	C30	1.377142
C27	H31	1.078826
C28	C32	1.396554
C28	H33	1.082008
C30	C32	1.394092
C30	H34	1.081863
C32	S35	1.715792
S35	N38	1.583376
S35	O36	1.563425
S35	O37	1.412185
O36	H41	0.968916
N38	H39	1.011474
N38	H40	1.008883

Total SCF energy

	Value	Units
Total Energy	-1669.12727618	Eh
Nuclear Repulsion	2451.76531472	Eh
Electronic Energy	-4120.89259090	Eh
One Electron Energy	-7139.03187506	Eh
Two Electron Energy	3018.13928415	Eh
Potential Energy	-3331.42100452	Eh
Kinetic Energy	1662.29372834	Eh
Virial Ratio	2.00411091
Dispersion correction	-0.019894777	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.50884	-16.25781	6.25103
y	32.66204	-32.51357	0.14847
z	0.56184	-0.44397	0.11787
μ [Debye]			15.89616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.12727618	Eh
Final Single Point Energy	-1669.155544
Nuclear Repulsion	2451.76531472	Eh
Zero point vibrational energy	0.30633585	Eh
Dispersion correction	-0.019894777	Eh


Total enthalpy	-1668.82473205	Eh
Final Gibbs free energy	-1668.90039655	Eh

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