COLCHICINE_6

Title:	COLCHICINE_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286049
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_6
O	-0.750116	-1.762815	-1.142058
O	-3.521620	-1.798079	-0.860791
O	-4.666954	-0.163444	1.189220
O	5.279808	-1.533276	0.014849
O	4.945682	0.822633	-0.951208
O	0.752955	3.064947	-2.098731
N	-0.415089	2.263152	-0.398390
C	0.747988	2.243815	0.523954
C	0.270078	2.464299	1.964429
C	-0.268592	1.209442	2.662230
C	1.582691	0.977728	0.325207
C	-1.146625	0.400872	1.745910
C	-0.541736	-0.327231	0.714050
C	0.941671	-0.299367	0.534236
C	-1.357858	-1.029998	-0.179286
C	-2.525274	0.465497	1.840563
C	2.865513	1.213197	-0.032657
C	1.602423	-1.484360	0.596174
C	-2.755103	-1.017801	-0.043256
C	-3.343991	-0.236180	0.955936
C	3.999785	0.348493	-0.359621
C	-0.384498	2.625269	-1.633583
C	2.977947	-1.822121	0.482542
C	4.042423	-1.070112	0.093129
C	-1.582462	2.548582	-2.507414
C	-1.247507	-1.732212	-2.473738
C	-3.656569	-3.141550	-0.398580
C	-5.602511	-0.206579	0.116928
C	5.569512	-2.863690	0.406061
H	1.354923	3.097491	0.234497
H	-0.488091	3.251831	1.955373
H	1.117867	2.858197	2.525239
H	0.569089	0.594273	2.993554
H	-0.818219	1.506258	3.554162
H	-1.282849	1.875880	-0.046026
H	-3.003877	1.035622	2.626714
H	3.156055	2.247486	-0.183392
H	0.971928	-2.342908	0.795169
H	3.184187	-2.859761	0.707207
H	-2.431673	2.124774	-1.977327
H	-1.356954	1.923125	-3.372721
H	-1.842390	3.546776	-2.863165
H	-1.761236	-0.790709	-2.679377
H	-1.939075	-2.550893	-2.661606
H	-0.379870	-1.829072	-3.123467
H	-4.292693	-3.654186	-1.115628
H	-2.682835	-3.634880	-0.351558
H	-4.122936	-3.164387	0.588993
H	-6.487716	0.309243	0.480416
H	-5.213594	0.307283	-0.763486
H	-5.858992	-1.228931	-0.152402
H	5.293632	-3.034882	1.448876
H	5.055344	-3.580628	-0.237621
H	6.642615	-2.976309	0.289412
H	0.703786	3.317254	-3.025591

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	1.421867
O1	C15	1.353994
O2	C27	1.427153
O2	C19	1.365557
O3	C28	1.423706
O3	C20	1.345341
O4	C29	1.416678
O4	C24	1.323545
O5	C21	1.212231
O6	C22	1.305174
O6	H55	0.961845
N7	C8	1.484534
N7	C22	1.287543
N7	H35	1.013483
C8	C9	1.533616
C8	C11	1.529446
C8	H30	1.086701
C9	C10	1.533544
C9	H31	1.093210
C9	H32	1.090142
C10	C12	1.504782
C10	H33	1.090834
C10	H34	1.088913
C11	C14	1.444151
C11	C17	1.352459
C12	C13	1.400271
C12	C16	1.383405
C13	C14	1.494525
C13	C15	1.399280
C14	C18	1.358174
C15	C19	1.403904
C16	C20	1.394709
C16	H36	1.082653
C17	C21	1.463281
C17	H37	1.084845
C18	C23	1.420937
C18	H38	1.083618
C19	C20	1.398608
C21	C24	1.489712
C22	C25	1.484783
C23	C24	1.360246
C23	H39	1.081530
C25	H41	1.091241
C25	H42	1.091106
C25	H40	1.087090
C26	H43	1.092077
C26	H45	1.088266
C26	H44	1.088025
C27	H47	1.092586
C27	H48	1.092392
C27	H46	1.087018
C28	H50	1.091073
C28	H51	1.087899
C28	H49	1.087099
C29	H52	1.092190
C29	H53	1.092106
C29	H54	1.085283

Total SCF energy

	Value	Units
Total Energy	-1359.90617029	Eh
Nuclear Repulsion	2969.38004097	Eh
Electronic Energy	-4329.28621126	Eh
One Electron Energy	-7734.46068569	Eh
Two Electron Energy	3405.17447443	Eh
Potential Energy	-2713.05441019	Eh
Kinetic Energy	1353.14823990	Eh
Virial Ratio	2.00499423
Dispersion correction	-0.032675615	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.69854	13.46490	-2.23364
y	-3.26795	5.00793	1.73997
z	-3.68587	2.02111	-1.66477
μ [Debye]			8.34860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.90617029	Eh
Final Single Point Energy	-1359.94322133
Nuclear Repulsion	2969.38004097	Eh
Zero point vibrational energy	0.45817653	Eh
Dispersion correction	-0.032675615	Eh


Total enthalpy	-1359.45542752	Eh
Final Gibbs free energy	-1359.53978858	Eh

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