Liothyronine_3

Title:	Liothyronine_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285917
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H13I3NO4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
Liothyronine_3
I	0.059966	3.432751	-1.066956
I	1.147048	-0.839506	3.040538
I	-3.065527	-2.079925	-1.400967
O	-0.251876	1.562042	1.504211
O	4.629127	-2.834832	-0.747644
O	2.672087	-3.075933	-1.822230
O	-5.277225	-0.336855	0.278376
N	2.777368	-0.849376	-3.090285
C	4.370084	0.013807	-1.359181
C	4.007856	-1.153953	-2.290392
C	3.180360	0.466998	-0.552313
C	2.818767	-0.193256	0.616158
C	2.382184	1.507847	-1.018234
C	0.849060	1.188645	0.813234
C	1.220785	1.869246	-0.345406
C	1.665933	0.163297	1.298350
C	3.680420	-2.468469	-1.581347
C	-1.481581	1.032141	1.138900
C	-1.611959	-0.016540	0.254668
C	-2.598467	1.605812	1.727498
C	-2.881749	-0.495485	-0.054122
C	-3.849286	1.121378	1.419805
C	-4.015798	0.064902	0.522116
H	4.758016	0.834149	-1.964598
H	5.185879	-0.322428	-0.721000
H	4.823370	-1.353827	-2.986642
H	3.446264	-0.982175	1.010930
H	2.686081	2.080950	-1.888135
H	2.215181	-0.145710	-2.591043
H	2.224447	-1.721061	-3.126011
H	-0.742481	-0.476495	-0.193556
H	-2.472623	2.426583	2.420089
H	-4.735065	1.552889	1.865981
H	4.404775	-3.687395	-0.350976
H	-5.286879	-1.069773	-0.344131
H	2.977384	-0.512153	-4.027663

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	2.076700
I2	C16	2.076072
I3	C21	2.087634
O4	C18	1.387956
O4	C14	1.352381
O5	C17	1.315039
O5	H34	0.966718
O6	C17	1.201571
O7	C23	1.346111
O7	H35	0.961653
N8	C10	1.498898
N8	H30	1.032876
N8	H29	1.029778
N8	H36	1.016072
C9	C10	1.536889
C9	C11	1.507269
C9	H24	1.090863
C9	H25	1.088968
C10	C17	1.529023
C10	H26	1.090769
C11	C13	1.391953
C11	C12	1.389967
C12	C16	1.386197
C12	H27	1.082585
C13	C15	1.390020
C13	H28	1.085140
C14	C16	1.397840
C14	C15	1.394218
C18	C20	1.386716
C18	C19	1.377896
C19	C21	1.391800
C19	H31	1.080951
C20	C22	1.376190
C20	H32	1.081288
C21	C23	1.390018
C22	C23	1.396321
C22	H33	1.081610

Total SCF energy

	Value	Units
Total Energy	-1828.27535488	Eh
Nuclear Repulsion	2795.44294108	Eh
Electronic Energy	-4623.71829596	Eh
One Electron Energy	-8370.38781919	Eh
Two Electron Energy	3746.66952323	Eh
Potential Energy	-3099.26773515	Eh
Kinetic Energy	1270.99238026	Eh
Virial Ratio	2.43846288
Dispersion correction	-0.023397060	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	135.50689	-129.72666	5.78023
y	-30.59018	28.99361	-1.59657
z	-50.24808	46.17940	-4.06868
μ [Debye]			18.41957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.27535488	Eh
Nuclear Repulsion	2795.44294108	Eh
Zero point vibrational energy	0.26416746	Eh
Dispersion correction	-0.023397060	Eh

Report data

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