COLCHICINE_1

Title:	COLCHICINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286054
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_1
O	0.850924	-1.789135	1.120844
O	3.630748	-1.683705	0.884244
O	4.722348	0.004493	-1.144213
O	-5.093973	-2.008453	-0.291184
O	-4.799833	0.386517	1.131384
O	-0.941942	2.899319	2.042735
N	0.313099	2.213665	0.354598
C	-0.829622	2.125732	-0.589352
C	-0.337714	2.365434	-2.021631
C	0.283275	1.139449	-2.702006
C	-1.591471	0.814168	-0.393532
C	1.187232	0.383738	-1.765822
C	0.604842	-0.371739	-0.741267
C	-0.880254	-0.421086	-0.585068
C	1.440359	-1.030036	0.168441
C	2.562211	0.520754	-1.837821
C	-2.887701	0.970956	-0.028091
C	-1.481776	-1.641903	-0.659693
C	2.836837	-0.944779	0.054822
C	3.400099	-0.134528	-0.936371
C	-3.927977	0.024060	0.361246
C	0.232277	2.545984	1.596035
C	-2.839778	-2.027131	-0.600816
C	-3.953276	-1.331642	-0.231675
C	1.412803	2.528182	2.496084
C	1.337193	-1.760467	2.456815
C	3.875053	-3.005552	0.403972
C	5.631535	0.037300	-0.048982
C	-6.371879	-1.362545	-0.286936
H	-1.489257	2.945202	-0.315884
H	0.374808	3.194410	-2.002870
H	-1.194832	2.709003	-2.601081
H	-0.512385	0.477311	-3.046220
H	0.832695	1.462698	-3.584839
H	1.211395	1.890028	0.014976
H	3.023672	1.112548	-2.618166
H	-3.238310	1.984289	0.137211
H	-0.808926	-2.469340	-0.851086
H	-3.038649	-3.060630	-0.860471
H	2.299553	2.171849	1.978010
H	1.208801	1.869801	3.342145
H	1.598795	3.532748	2.879130
H	1.813688	-0.803862	2.681208
H	2.056942	-2.555843	2.637925
H	0.468241	-1.900439	3.096802
H	4.518978	-3.487460	1.135216
H	2.940009	-3.563258	0.312467
H	4.376781	-2.976986	-0.565947
H	6.492753	0.600351	-0.399841
H	5.189393	0.541548	0.811776
H	5.942879	-0.962475	0.246016
H	-6.656775	-1.069971	0.718764
H	-6.368063	-0.488344	-0.937431
H	-7.057451	-2.106420	-0.682371
H	-0.931903	3.129010	2.976722

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	1.365374
O3	C28	1.423808
O3	C20	1.345685
O4	C29	1.431873
O4	C24	1.327706
O5	C21	1.218450
O6	C22	1.305058
O6	H55	0.961868
N7	C8	1.484785
N7	C22	1.287685
N7	H35	1.013420
C8	C9	1.533249
C8	C11	1.529366
C8	H30	1.086938
C9	C10	1.533485
C9	H31	1.093271
C9	H32	1.090162
C10	C12	1.504885
C10	H33	1.090864
C10	H34	1.088920
C11	C14	1.438182
C11	C17	1.355855
C12	C13	1.399870
C12	C16	1.383663
C13	C14	1.494103
C13	C15	1.399647
C14	C18	1.363008
C15	C19	1.403684
C16	C20	1.394297
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	1.484603
C23	C24	1.363762
C23	H39	1.084016
C25	H41	1.091284
C25	H42	1.091087
C25	H40	1.087060
C26	H43	1.092013
C26	H45	1.088234
C26	H44	1.087871
C27	H47	1.092573
C27	H48	1.092378
C27	H46	1.087011
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	-1359.90428464	Eh
Nuclear Repulsion	2971.90191843	Eh
Electronic Energy	-4331.80620308	Eh
One Electron Energy	-7739.64111097	Eh
Two Electron Energy	3407.83490789	Eh
Potential Energy	-2713.05503355	Eh
Kinetic Energy	1353.15074891	Eh
Virial Ratio	2.00499097
Dispersion correction	-0.033043674	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.96574	-11.28010	1.68564
y	2.55715	0.14775	2.70490
z	4.36445	-2.67202	1.69242
μ [Debye]			9.17240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.90428464	Eh
Final Single Point Energy	-1359.94166858
Nuclear Repulsion	2971.90191843	Eh
Zero point vibrational energy	0.4577693	Eh
Dispersion correction	-0.033043674	Eh


Total enthalpy	-1359.45415484	Eh
Final Gibbs free energy	-1359.53865035	Eh

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