Liothyronine_1

Title:	Liothyronine_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285919
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H13I3NO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
Liothyronine_1
I	-0.358948	3.165774	-1.778903
I	2.432628	0.110093	2.600115
I	-2.884377	-2.194034	-0.023815
O	0.338905	2.000149	1.127709
O	3.279879	-3.712024	-1.229738
O	1.125098	-3.583715	-0.611873
O	-4.713414	-0.183809	1.604716
N	0.378844	-2.049977	-2.542365
C	2.764866	-1.248358	-2.719703
C	1.819295	-2.464098	-2.606262
C	2.377355	-0.193143	-1.717926
C	2.683699	-0.346881	-0.370926
C	1.547966	0.853981	-2.109506
C	1.121147	1.395647	0.194394
C	0.929414	1.658561	-1.160749
C	2.063876	0.444062	0.584955
C	2.030180	-3.313226	-1.352356
C	-0.917236	1.422864	1.266894
C	-1.207419	0.173273	0.750076
C	-1.892168	2.140392	1.936506
C	-2.485414	-0.348097	0.858090
C	-3.158169	1.601303	2.065930
C	-3.480768	0.358805	1.520766
H	2.712076	-0.855900	-3.735505
H	3.779305	-1.614279	-2.568203
H	1.946380	-3.120509	-3.467622
H	3.377481	-1.115527	-0.054379
H	1.368683	1.040267	-3.162621
H	-0.130084	-2.214196	-3.406146
H	0.311025	-1.052180	-2.301377
H	-0.442584	-0.414155	0.265257
H	-1.658035	3.114730	2.342514
H	-3.923566	2.163246	2.588594
H	3.364828	-4.277251	-0.450425
H	-5.304405	0.391256	2.092136
H	-0.066877	-2.579325	-1.770476

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
I1	C15	2.076941
I2	C16	2.075665
I3	C21	2.084325
O4	C18	1.389432
O4	C14	1.359560
O5	C17	1.317506
O5	H34	0.966451
O6	C17	1.200272
O7	C23	1.349405
O7	H35	0.957887
N8	C10	1.500159
N8	H36	1.036672
N8	H30	1.028724
N8	H29	1.015920
C9	C10	1.544344
C9	C11	1.505723
C9	H24	1.090259
C9	H25	1.089007
C10	C17	1.528977
C10	H26	1.090398
C11	C13	1.392009
C11	C12	1.389925
C12	C16	1.386896
C12	H27	1.082752
C13	C15	1.389279
C13	H28	1.084387
C14	C16	1.395274
C14	C15	1.393663
C18	C20	1.383372
C18	C19	1.383035
C19	C21	1.384473
C19	H31	1.079395
C20	C22	1.382073
C20	H32	1.081201
C21	C23	1.389093
C22	C23	1.394660
C22	H33	1.083877

Total SCF energy

	Value	Units
Total Energy	-1828.27068462	Eh
Nuclear Repulsion	2891.68250100	Eh
Electronic Energy	-4719.95318562	Eh
One Electron Energy	-8562.07614421	Eh
Two Electron Energy	3842.12295859	Eh
Potential Energy	-3099.27167157	Eh
Kinetic Energy	1271.00098695	Eh
Virial Ratio	2.43844946
Dispersion correction	-0.026404695	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	50.81220	-49.35905	1.45316
y	-77.14241	74.48679	-2.65562
z	-60.63742	57.25290	-3.38452
μ [Debye]			11.54182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.27068462	Eh
Final Single Point Energy	-1828.30100589
Nuclear Repulsion	2891.682501	Eh
Zero point vibrational energy	0.26439061	Eh
Dispersion correction	-0.026404695	Eh


Total enthalpy	-1828.01310841	Eh
Final Gibbs free energy	-1828.08852769	Eh

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