LIOTHYRONINE_4

Title:	LIOTHYRONINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285916
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_4
I	0.060104	3.432883	-1.068176
I	1.147275	-0.838499	3.040190
I	-3.065898	-2.079877	-1.400096
O	-0.251580	1.562874	1.503459
O	4.628210	-2.835293	-0.748078
O	2.670915	-3.076117	-1.822264
O	-5.277170	-0.336783	0.279794
N	2.776623	-0.849945	-3.090949
C	4.369731	0.013284	-1.360235
C	4.007132	-1.154618	-2.291125
C	3.180211	0.466864	-0.553287
C	2.818696	-0.193068	0.615392
C	2.382117	1.507722	-1.019331
C	0.849215	1.189152	0.812432
C	1.220861	1.869429	-0.346420
C	1.666017	0.163806	1.297674
C	3.679459	-2.468873	-1.581707
C	-1.481354	1.032766	1.138687
C	-1.611947	-0.016063	0.254663
C	-2.598086	1.606415	1.727600
C	-2.881801	-0.495199	-0.053576
C	-3.848966	1.121800	1.420442
C	-4.015695	0.065155	0.522992
H	4.757721	0.833417	-1.965897
H	5.185562	-0.322960	-0.722104
H	4.822521	-1.354850	-2.987419
H	3.446143	-0.981982	1.010254
H	2.685969	2.080582	-1.889408
H	2.976609	-0.513004	-4.028435
H	2.214662	-0.146022	-2.591813
H	-0.742590	-0.475992	-0.193821
H	-2.472073	2.427309	2.420015
H	-4.734626	1.553290	1.866873
H	4.403689	-3.687692	-0.351155
H	-5.286979	-1.069796	-0.342599
H	2.223481	-1.721501	-3.126385

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	2.076699
I2	C16	2.076071
I3	C21	2.087633
O4	C18	1.387954
O4	C14	1.352382
O5	C17	1.315040
O5	H34	0.966717
O6	C17	1.201571
O7	C23	1.346112
O7	H35	0.961653
N8	C10	1.498898
N8	H36	1.032875
N8	H30	1.029779
N8	H29	1.016073
C9	C10	1.536889
C9	C11	1.507268
C9	H24	1.090862
C9	H25	1.088968
C10	C17	1.529022
C10	H26	1.090769
C11	C13	1.391954
C11	C12	1.389969
C12	C16	1.386195
C12	H27	1.082585
C13	C15	1.390020
C13	H28	1.085140
C14	C16	1.397841
C14	C15	1.394215
C18	C20	1.386716
C18	C19	1.377895
C19	C21	1.391802
C19	H31	1.080951
C20	C22	1.376190
C20	H32	1.081288
C21	C23	1.390015
C22	C23	1.396321
C22	H33	1.081609

Total SCF energy

	Value	Units
Total Energy	-1828.27535583	Eh
Nuclear Repulsion	2795.45510846	Eh
Electronic Energy	-4623.73046428	Eh
One Electron Energy	-8370.41160310	Eh
Two Electron Energy	3746.68113882	Eh
Potential Energy	-3099.26764933	Eh
Kinetic Energy	1270.99229350	Eh
Virial Ratio	2.43846298
Dispersion correction	-0.023397353	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	135.48580	-129.70649	5.77931
y	-30.62518	29.02714	-1.59805
z	-50.25468	46.18531	-4.06937
μ [Debye]			18.41951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.27535583	Eh
Final Single Point Energy	-1828.30220689
Nuclear Repulsion	2795.45510846	Eh
Zero point vibrational energy	0.26416783	Eh
Dispersion correction	-0.023397353	Eh


Total enthalpy	-1828.01436831	Eh
Final Gibbs free energy	-1828.0913223	Eh

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