CELECOXIB_1

Title:	CELECOXIB_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286103
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_1
C	3.197238	-1.330070	0.003806
C	3.277778	0.040782	0.006069
C	1.960747	0.513321	-0.047547
N	1.153007	-0.563618	-0.071645
H	4.173019	0.637611	0.006879
N	1.909554	-1.675352	-0.049665
C	4.284125	-2.380149	0.007092
F	3.746399	-3.578946	0.252722
F	5.182292	-2.108722	0.940463
F	4.889213	-2.422917	-1.172786
C	1.486854	1.895085	-0.081877
C	0.434299	2.293034	-0.904714
C	2.132248	2.844392	0.708899
C	0.037062	3.615595	-0.924938
H	-0.064940	1.578791	-1.546664
C	1.718682	4.162244	0.686191
H	2.945069	2.548724	1.360879
C	0.667255	4.572445	-0.131050
H	-0.775997	3.914029	-1.574843
H	2.219892	4.886436	1.316077
C	0.246368	6.011232	-0.178352
H	0.837198	6.551490	-0.920824
H	-0.801735	6.111123	-0.455586
H	0.398804	6.501375	0.781946
C	-0.278789	-0.672600	-0.018783
C	-0.940014	-1.299362	-1.062728
C	-0.944615	-0.169856	1.086277
C	-2.316572	-1.430583	-0.992739
H	-0.393666	-1.671783	-1.920375
C	-2.321465	-0.292204	1.140534
H	-0.396785	0.305340	1.888910
C	-2.995196	-0.917645	0.101862
H	-2.862047	-1.936364	-1.777884
H	-2.872258	0.070226	1.997825
S	-4.768000	-1.110676	0.201010
O	-5.090225	-2.238539	-0.606987
O	-5.100888	-1.018352	1.582763
N	-5.333576	0.224439	-0.546029
H	-5.824117	0.852000	0.072682
H	-5.819268	0.025645	-1.407418
H	1.485995	-2.589933	0.001036

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	1.511291
C1	C2	1.373218
C1	N6	1.334245
C2	C3	1.400264
C2	H5	1.075947
C3	C11	1.461172
C3	N4	1.346411
N4	C25	1.436910
N4	N6	1.344916
N6	H41	1.009174
C7	F8	1.336637
C7	F10	1.326677
C7	F9	1.323464
C11	C12	1.394022
C11	C13	1.393931
C12	C14	1.381077
C12	H15	1.082350
C13	C16	1.381407
C13	H17	1.083132
C14	C18	1.393902
C14	H19	1.082822
C16	C18	1.393430
C16	H20	1.082784
C18	C21	1.499830
C21	H22	1.091890
C21	H24	1.088875
C21	H23	1.088741
C25	C26	1.385594
C25	C27	1.384642
C26	C28	1.384568
C26	H29	1.082937
C27	C30	1.383340
C27	H31	1.081734
C28	C32	1.386285
C28	H33	1.081578
C30	C32	1.387058
C30	H34	1.081516
C32	S35	1.786036
S35	N38	1.631096
S35	O36	1.424347
S35	O37	1.424282
N38	H40	1.008666
N38	H39	1.008596

Total SCF energy

	Value	Units
Total Energy	-1669.16029302	Eh
Nuclear Repulsion	2456.04788994	Eh
Electronic Energy	-4125.20818295	Eh
One Electron Energy	-7145.92925027	Eh
Two Electron Energy	3020.72106731	Eh
Potential Energy	-3331.46831129	Eh
Kinetic Energy	1662.30801827	Eh
Virial Ratio	2.00412215
Dispersion correction	-0.020127630	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77512	22.15378	1.37867
y	34.51147	-32.64756	1.86391
z	-2.16528	1.49187	-0.67341
μ [Debye]			6.13640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.16029302	Eh
Final Single Point Energy	-1669.18886674
Nuclear Repulsion	2456.04788994	Eh
Zero point vibrational energy	0.30828152	Eh
Dispersion correction	-0.020127630	Eh


Total enthalpy	-1668.85632597	Eh
Final Gibbs free energy	-1668.93192368	Eh

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