COLCHICINE_5

Title:	COLCHICINE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286050
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_5
O	0.721520	-2.053875	0.726876
O	3.451149	-1.999937	0.763295
O	4.794907	-0.239480	-0.747833
O	-5.173794	-1.349149	-0.495764
O	-5.087118	1.105037	0.043403
O	-1.119429	1.600595	2.657412
N	0.411532	2.123039	1.104671
C	-0.596661	2.367735	0.097872
C	0.015716	2.948841	-1.185399
C	0.581517	1.902115	-2.153219
C	-1.451102	1.126649	-0.191389
C	1.350035	0.823047	-1.439702
C	0.660398	-0.118917	-0.676648
C	-0.819485	-0.077529	-0.561765
C	1.385335	-1.091914	0.028391
C	2.736767	0.797428	-1.486236
C	-2.813923	1.343872	-0.054538
C	-1.480769	-1.271744	-0.827699
C	2.774060	-1.102808	0.004789
C	3.458899	-0.150518	-0.766149
C	-3.919807	0.521414	-0.181571
C	0.051053	1.764820	2.367049
C	-2.822163	-1.627602	-0.790803
C	-3.931323	-0.864080	-0.498444
C	1.180551	1.615903	3.351898
C	0.720332	-1.900318	2.145899
C	3.949901	-3.132342	0.055332
C	5.551637	0.685604	-1.507917
C	-5.429502	-2.730803	-0.753945
H	-1.272703	3.114416	0.514402
H	0.793495	3.653765	-0.883685
H	-0.747185	3.533811	-1.700668
H	-0.239208	1.452564	-2.716864
H	1.218421	2.397788	-2.884655
H	1.382474	2.143091	0.850172
H	3.253317	1.526977	-2.093891
H	-3.097357	2.343130	0.255879
H	-0.828778	-2.084399	-1.117570
H	-3.015123	-2.662153	-1.041066
H	1.412978	2.593684	3.775670
H	2.083689	1.220535	2.886519
H	0.864683	0.961650	4.159450
H	0.097404	-1.048859	2.433453
H	1.734925	-1.776221	2.523241
H	0.291953	-2.812120	2.553137
H	4.463838	-3.749556	0.786935
H	3.126064	-3.697609	-0.386232
H	4.652643	-2.826536	-0.720915
H	6.592543	0.424266	-1.344280
H	5.320543	0.604916	-2.572402
H	5.378833	1.709265	-1.168035
H	-5.122684	-2.993523	-1.766495
H	-4.919761	-3.356151	-0.020805
H	-6.503033	-2.849781	-0.654603
H	-5.798832	0.457669	-0.033695

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	1.427308
O1	C15	1.361580
O2	C27	1.425590
O2	C19	1.355958
O3	C28	1.416386
O3	C20	1.339092
O4	C29	1.428640
O4	C24	1.333804
O5	C21	1.324328
O5	H55	0.965177
O6	C22	1.217090
N7	C8	1.445674
N7	C22	1.360832
N7	H35	1.003942
C8	C9	1.536058
C8	C11	1.534287
C8	H30	1.089983
C9	C10	1.533767
C9	H31	1.092195
C9	H32	1.090738
C10	C12	1.504697
C10	H33	1.092420
C10	H34	1.089191
C11	C14	1.409313
C11	C17	1.386793
C12	C13	1.394685
C12	C16	1.387749
C13	C14	1.484912
C13	C15	1.403331
C14	C18	1.390743
C15	C19	1.388968
C16	C20	1.392337
C16	H36	1.080884
C17	C21	1.384035
C17	H37	1.084071
C18	C23	1.388285
C18	H38	1.081446
C19	C20	1.403640
C21	C24	1.421314
C22	C25	1.505945
C23	C24	1.377924
C23	H39	1.081740
C25	H40	1.090716
C25	H41	1.090207
C25	H42	1.086260
C26	H43	1.093485
C26	H44	1.089581
C26	H45	1.086616
C27	H47	1.092343
C27	H48	1.090836
C27	H46	1.086429
C28	H51	1.092366
C28	H50	1.092265
C28	H49	1.085615
C29	H52	1.090145
C29	H53	1.090133
C29	H54	1.084663

Total SCF energy

	Value	Units
Total Energy	-1359.94490381	Eh
Nuclear Repulsion	2988.14490767	Eh
Electronic Energy	-4348.08981148	Eh
One Electron Energy	-7772.42731609	Eh
Two Electron Energy	3424.33750461	Eh
Potential Energy	-2713.12866454	Eh
Kinetic Energy	1353.18376072	Eh
Virial Ratio	2.00499647
Dispersion correction	-0.032860642	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.87871	-12.81737	-1.93866
y	-1.82733	1.18334	-0.64399
z	-0.41161	-1.30309	-1.71469
μ [Debye]			6.77917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.94490381	Eh
Final Single Point Energy	-1359.98190459
Nuclear Repulsion	2988.14490767	Eh
Zero point vibrational energy	0.45821122	Eh
Dispersion correction	-0.032860642	Eh


Total enthalpy	-1359.49413497	Eh
Final Gibbs free energy	-1359.57801404	Eh

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