LIOTHYRONINE_6

Title:	LIOTHYRONINE_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285914
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H13I3NO4
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
LIOTHYRONINE_6
I	-0.216087	-2.495415	1.153787
I	-0.515068	3.522759	1.143384
I	3.895087	0.697741	-2.319490
O	0.390789	0.556648	1.850768
O	-6.826363	1.096473	-2.516750
O	-7.204456	-0.779032	-1.333763
O	5.702985	0.759144	0.406197
N	-5.320085	-0.346848	0.395304
C	-4.044945	0.321169	-1.636798
C	-5.311784	0.561102	-0.796218
C	-2.807815	0.391649	-0.779271
C	-2.317223	1.619007	-0.346511
C	-2.193858	-0.778433	-0.346657
C	-0.615898	0.501220	0.952028
C	-1.104112	-0.729400	0.516293
C	-1.229444	1.678817	0.509370
C	-6.573872	0.215152	-1.574408
C	1.705740	0.606274	1.400815
C	2.042702	0.622839	0.064908
C	2.683242	0.640505	2.382951
C	3.386095	0.673931	-0.296444
C	4.008494	0.691446	2.015239
C	4.384345	0.708936	0.671152
H	-4.034411	1.075640	-2.422746
H	-4.114630	-0.652927	-2.126135
H	-5.343718	1.590149	-0.442479
H	-2.774878	2.540049	-0.687433
H	-2.537763	-1.741336	-0.708476
H	-4.359014	-0.614621	0.640545
H	-5.884423	-1.171033	0.142414
H	1.282553	0.596878	-0.703640
H	2.393186	0.626920	3.424518
H	4.789959	0.718994	2.762471
H	-7.609808	0.830879	-3.017048
H	5.856671	0.766099	-0.543554
H	-5.754731	0.083536	1.208515

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	2.076968
I2	C16	2.076639
I3	C21	2.086230
O4	C18	1.390689
O4	C14	1.350639
O5	C17	1.314719
O5	H34	0.966760
O6	C17	1.201644
O7	C23	1.345932
O7	H35	0.962130
N8	C10	1.498054
N8	H30	1.030394
N8	H29	1.027377
N8	H36	1.017575
C9	C10	1.539163
C9	C11	1.506921
C9	H25	1.092323
C9	H24	1.089519
C10	C17	1.522540
C10	H26	1.088618
C11	C12	1.390816
C11	C13	1.390392
C12	C16	1.385414
C12	H27	1.083510
C13	C15	1.390911
C13	H28	1.084604
C14	C16	1.399685
C14	C15	1.393787
C18	C20	1.386100
C18	C19	1.377848
C19	C21	1.392081
C19	H31	1.081280
C20	C22	1.376263
C20	H32	1.081286
C21	C23	1.390673
C22	C23	1.395758
C22	H33	1.081574

Total SCF energy

	Value	Units
Total Energy	-1828.27969399	Eh
Nuclear Repulsion	2715.20134768	Eh
Electronic Energy	-4543.48104167	Eh
One Electron Energy	-8210.29432884	Eh
Two Electron Energy	3666.81328718	Eh
Potential Energy	-3100.02458628	Eh
Kinetic Energy	1271.74489229	Eh
Virial Ratio	2.43761513
Dispersion correction	-0.021994421	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-232.18574	223.58112	-8.60462
y	-14.40285	13.96193	-0.44092
z	1.66697	-2.41447	-0.74750
μ [Debye]			21.98217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.27969399	Eh
Final Single Point Energy	-1828.30193072
Nuclear Repulsion	2715.20134768	Eh
Zero point vibrational energy	0.2641356	Eh
Dispersion correction	-0.021994421	Eh


Total enthalpy	-1828.01489421	Eh
Final Gibbs free energy	-1828.08943175	Eh

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