COLCHICINE_2

Title:	COLCHICINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286053
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H26NO6
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

55
COLCHICINE_2
O	0.850908	-1.788945	1.121026
O	3.630748	-1.683531	0.884475
O	4.722382	0.004404	-1.144169
O	-5.093932	-2.008547	-0.291165
O	-4.799857	0.386596	1.131134
O	-0.942057	2.899548	2.042273
N	0.313054	2.213723	0.354258
C	-0.829633	2.125663	-0.589721
C	-0.337681	2.365193	-2.022014
C	0.283339	1.139130	-2.702221
C	-1.591471	0.814113	-0.393762
C	1.187279	0.383547	-1.765919
C	0.604870	-0.371803	-0.741281
C	-0.880230	-0.421153	-0.585123
C	1.440368	-1.029972	0.168538
C	2.562259	0.520565	-1.837901
C	-2.887714	0.970927	-0.028377
C	-1.481730	-1.641988	-0.659619
C	2.836848	-0.944717	0.054942
C	3.400128	-0.134594	-0.936345
C	-3.927982	0.024061	0.361056
C	0.232182	2.546176	1.595656
C	-2.839729	-2.027228	-0.600735
C	-3.953246	-1.331712	-0.231706
C	1.412675	2.528484	2.495752
C	1.337169	-1.760148	2.456997
C	3.875130	-3.005413	0.404340
C	5.631531	0.037399	-0.048913
C	-6.371848	-1.362658	-0.287016
H	-1.489287	2.945159	-0.316377
H	0.374833	3.194177	-2.003332
H	-1.194785	2.708684	-2.601532
H	-0.512304	0.476941	-3.046374
H	0.832778	1.462277	-3.585079
H	1.211365	1.890057	0.014704
H	3.023735	1.112262	-2.618311
H	-3.238344	1.984275	0.136789
H	-0.808862	-2.469438	-0.850892
H	-3.038579	-3.060760	-0.860274
H	2.299450	2.172112	1.977748
H	1.208649	1.870184	3.341871
H	1.598636	3.533092	2.878704
H	1.813677	-0.803528	2.681297
H	2.056904	-2.555518	2.638192
H	0.468209	-1.900043	3.096989
H	4.519034	-3.487228	1.135665
H	2.940112	-3.563163	0.312837
H	4.376909	-2.976919	-0.565554
H	6.492751	0.600412	-0.399830
H	5.189351	0.541774	0.811751
H	5.942885	-0.962324	0.246252
H	-6.656767	-1.069970	0.718644
H	-6.368034	-0.488535	-0.937615
H	-7.057401	-2.106591	-0.682376
H	-0.932056	3.129337	2.976236

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C26	1.422005
O1	C15	1.353047
O2	C27	1.427454
O2	C19	1.365375
O3	C28	1.423807
O3	C20	1.345685
O4	C29	1.431873
O4	C24	1.327707
O5	C21	1.218449
O6	C22	1.305058
O6	H55	0.961868
N7	C8	1.484784
N7	C22	1.287686
N7	H35	1.013420
C8	C9	1.533250
C8	C11	1.529366
C8	H30	1.086938
C9	C10	1.533486
C9	H31	1.093270
C9	H32	1.090163
C10	C12	1.504884
C10	H33	1.090864
C10	H34	1.088919
C11	C14	1.438181
C11	C17	1.355855
C12	C13	1.399870
C12	C16	1.383664
C13	C14	1.494103
C13	C15	1.399648
C14	C18	1.363008
C15	C19	1.403684
C16	C20	1.394296
C16	H36	1.082638
C17	C21	1.459579
C17	H37	1.084940
C18	C23	1.412812
C18	H38	1.083518
C19	C20	1.398654
C21	C24	1.479907
C22	C25	1.484604
C23	C24	1.363761
C23	H39	1.084016
C25	H41	1.091285
C25	H42	1.091087
C25	H40	1.087060
C26	H43	1.092013
C26	H45	1.088233
C26	H44	1.087871
C27	H47	1.092573
C27	H48	1.092377
C27	H46	1.087012
C28	H50	1.091174
C28	H51	1.087892
C28	H49	1.087118
C29	H53	1.089672
C29	H54	1.086153
C29	H52	1.085448

Total SCF energy

	Value	Units
Total Energy	-1359.90428581	Eh
Nuclear Repulsion	2971.89735597	Eh
Electronic Energy	-4331.80164177	Eh
One Electron Energy	-7739.63189623	Eh
Two Electron Energy	3407.83025446	Eh
Potential Energy	-2713.05500024	Eh
Kinetic Energy	1353.15071444	Eh
Virial Ratio	2.00499100
Dispersion correction	-0.033043713	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.96570	-11.28016	1.68554
y	2.55782	0.14728	2.70510
z	4.36445	-2.67231	1.69214
μ [Debye]			9.17232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.90428581	Eh
Final Single Point Energy	-1359.9416686
Nuclear Repulsion	2971.89735597	Eh
Zero point vibrational energy	0.45776925	Eh
Dispersion correction	-0.033043713	Eh


Total enthalpy	-1359.4541549	Eh
Final Gibbs free energy	-1359.53865048	Eh

Report data

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