Erythrosine_2

Title:	Erythrosine_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285999
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H9I4O5
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Erythrosine_2
I	2.437882	3.440597	-0.316906
I	-2.049641	3.636897	-0.003954
I	5.473592	-1.761080	0.015344
I	-5.450668	-1.297750	0.626809
O	0.107369	-1.675273	2.951080
O	0.115845	1.357972	0.039208
O	-0.571317	-3.565350	3.922143
O	4.815494	1.267328	-0.263684
O	-4.512241	1.764270	0.320709
C	0.018652	-1.394192	0.299928
C	-0.040330	-2.877917	0.379149
C	1.248104	-0.741616	0.149213
C	-1.164940	-0.637929	0.294327
C	-0.188134	-3.592308	1.573688
C	1.257861	0.662354	0.021144
C	-1.079122	0.763791	0.170171
C	-0.249892	-2.973730	2.933463
C	0.021848	-3.567149	-0.827908
C	2.492270	-1.421188	0.148571
C	-2.449002	-1.217016	0.421337
C	-0.278249	-4.979815	1.528845
C	2.441479	1.373354	-0.121976
C	-2.202970	1.579012	0.177640
C	3.663626	-0.746873	0.012586
C	-3.563658	-0.438998	0.433485
C	-0.064423	-4.950072	-0.855441
C	3.648884	0.672999	-0.130458
C	-3.454357	0.978069	0.312786
C	-0.215870	-5.658445	0.325231
H	2.494320	-2.496136	0.262314
H	-2.529033	-2.291615	0.507808
H	0.131589	-3.014552	-1.752873
H	-0.394425	-5.512125	2.463229
H	-0.013771	-5.469597	-1.803129
H	-0.283165	-6.737772	0.309774
H	4.713891	2.225581	-0.352846
H	-5.328146	1.253726	0.417222
H	0.045988	-1.378491	3.866766

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	C22	2.076416
I2	C23	2.071564
I3	C24	2.074753
I4	C25	2.082219
O5	C17	1.346825
O5	H38	0.964535
O6	C16	1.340951
O6	C15	1.337315
O7	C17	1.196167
O8	C27	1.316038
O8	H36	0.967741
O9	C28	1.318064
O9	H37	0.967301
C10	C11	1.487009
C10	C13	1.404584
C10	C12	1.400044
C11	C14	1.399687
C11	C18	1.391364
C12	C19	1.417663
C12	C15	1.409833
C13	C20	1.414316
C13	C16	1.409822
C14	C17	1.495139
C14	C21	1.391153
C15	C22	1.388148
C16	C23	1.388408
C18	C26	1.385885
C18	H32	1.083036
C19	C24	1.358406
C19	H30	1.080951
C20	C25	1.359381
C20	H31	1.081039
C21	C29	1.383155
C21	H33	1.081630
C22	C27	1.395850
C23	C28	1.394764
C24	C27	1.427135
C25	C28	1.426392
C26	C29	1.385177
C26	H34	1.081935
C29	H35	1.081533

Total SCF energy

	Value	Units
Total Energy	-2334.67547162	Eh
Nuclear Repulsion	4033.03752700	Eh
Electronic Energy	-6367.71299862	Eh
One Electron Energy	-11634.56665340	Eh
Two Electron Energy	5266.85365478	Eh
Potential Energy	-3927.87406672	Eh
Kinetic Energy	1593.19859510	Eh
Virial Ratio	2.46540141
Dispersion correction	-0.026006345	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.63535	14.12073	-0.51462
y	-272.33858	271.00900	-1.32958
z	62.34511	-62.91064	-0.56553
μ [Debye]			3.89852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2334.67547162	Eh
Final Single Point Energy	-2334.70277329
Nuclear Repulsion	4033.037527	Eh
Zero point vibrational energy	0.24745779	Eh
Dispersion correction	-0.026006345	Eh


Total enthalpy	-2334.42918048	Eh
Final Gibbs free energy	-2334.51036447	Eh

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