COLCHICINE_4

Title:	COLCHICINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286051
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_4
O	0.824771	-1.963847	0.710596
O	3.532311	-1.907166	0.525067
O	4.735604	0.055078	-1.213379
O	-5.166504	-1.454504	-0.218180
O	-5.118648	1.026415	0.186247
O	-0.985317	1.661142	2.553253
N	0.409955	2.238267	0.895773
C	-0.668989	2.399236	-0.052929
C	-0.155527	2.925419	-1.401728
C	0.395173	1.844240	-2.340095
C	-1.499503	1.121291	-0.225572
C	1.236848	0.830803	-1.613504
C	0.617199	-0.094750	-0.761671
C	-0.854879	-0.085553	-0.565237
C	1.409377	-1.006951	-0.064067
C	2.611267	0.843043	-1.721004
C	-2.859642	1.312807	-0.034065
C	-1.496837	-1.307223	-0.733538
C	2.803514	-0.993413	-0.175824
C	3.414160	-0.045215	-1.001384
C	-3.948392	0.459272	-0.063317
C	0.151775	1.892374	2.184950
C	-2.824939	-1.692959	-0.609560
C	-3.938673	-0.941473	-0.305290
C	1.347237	1.840438	3.099682
C	0.901212	-1.747486	2.119780
C	3.685001	-3.159828	-0.138794
C	5.670115	-0.237893	-0.176727
C	-5.398784	-2.852652	-0.397586
H	-1.342418	3.147750	0.365191
H	0.610133	3.674526	-1.188479
H	-0.969547	3.451296	-1.902104
H	-0.437536	1.337333	-2.833356
H	0.976817	2.317384	-3.129816
H	1.360053	2.318357	0.581161
H	3.108491	1.548958	-2.374090
H	-3.154539	2.320801	0.234690
H	-0.839230	-2.118090	-1.015163
H	-3.002094	-2.743889	-0.794723
H	1.543379	2.841740	3.485077
H	2.242585	1.489657	2.585863
H	1.124620	1.189924	3.940652
H	0.253938	-0.915647	2.409617
H	1.929312	-1.556255	2.427075
H	0.547164	-2.660317	2.591149
H	4.274625	-3.790185	0.521646
H	2.712619	-3.623156	-0.315496
H	4.209559	-3.031433	-1.089020
H	6.571920	0.309486	-0.438132
H	5.300069	0.102198	0.790395
H	5.890251	-1.302100	-0.124165
H	-5.127830	-3.158143	-1.408356
H	-4.843919	-3.429069	0.342867
H	-6.464019	-2.990684	-0.246929
H	-5.816350	0.359505	0.175541

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	1.427745
O1	C15	1.362908
O2	C27	1.425899
O2	C19	1.362842
O3	C28	1.426110
O3	C20	1.342093
O4	C29	1.428621
O4	C24	1.333551
O5	C21	1.324172
O5	H55	0.965231
O6	C22	1.217413
N7	C8	1.445706
N7	C22	1.359513
N7	H35	1.004033
C8	C9	1.536154
C8	C11	1.533852
C8	H30	1.090231
C9	C10	1.533868
C9	H31	1.092187
C9	H32	1.090666
C10	C12	1.504462
C10	H33	1.092550
C10	H34	1.088960
C11	C14	1.409746
C11	C17	1.386842
C12	C13	1.402224
C12	C16	1.378671
C13	C14	1.485155
C13	C15	1.395101
C14	C18	1.390292
C15	C19	1.398675
C16	C20	1.396958
C16	H36	1.082621
C17	C21	1.383746
C17	H37	1.084087
C18	C23	1.388531
C18	H38	1.081326
C19	C20	1.397683
C21	C24	1.421525
C22	C25	1.506174
C23	C24	1.377576
C23	H39	1.081722
C25	H40	1.090691
C25	H41	1.090278
C25	H42	1.086258
C26	H43	1.093126
C26	H44	1.089949
C26	H45	1.086646
C27	H48	1.092967
C27	H47	1.091523
C27	H46	1.086824
C28	H50	1.089918
C28	H51	1.088007
C28	H49	1.086834
C29	H53	1.090139
C29	H52	1.090136
C29	H54	1.084655

Total SCF energy

	Value	Units
Total Energy	-1359.94020011	Eh
Nuclear Repulsion	2996.54841511	Eh
Electronic Energy	-4356.48861522	Eh
One Electron Energy	-7789.05017313	Eh
Two Electron Energy	3432.56155791	Eh
Potential Energy	-2713.12727749	Eh
Kinetic Energy	1353.18707738	Eh
Virial Ratio	2.00499053
Dispersion correction	-0.033746486	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.65341	-12.89577	-2.24235
y	-4.67733	3.49376	-1.18357
z	3.59034	-4.39988	-0.80954
μ [Debye]			6.76535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.94020011	Eh
Final Single Point Energy	-1359.97827009
Nuclear Repulsion	2996.54841511	Eh
Zero point vibrational energy	0.45805654	Eh
Dispersion correction	-0.033746486	Eh


Total enthalpy	-1359.4906168	Eh
Final Gibbs free energy	-1359.57456781	Eh

Report data

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