Erythrosine_1

Title:	Erythrosine_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286000
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H9I4O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Erythrosine_1
I	2.239911	3.545568	-0.058310
I	-2.259435	3.540472	-0.043040
I	5.477850	-1.532660	0.254341
I	-5.471141	-1.550068	0.251121
O	0.000444	-1.975382	-2.328543
O	-0.003608	1.355852	0.074419
O	0.047787	-4.076268	-3.078831
O	4.705804	1.476157	0.071954
O	-4.653329	1.559042	0.076806
C	0.004765	-1.406501	0.219503
C	0.008757	-2.887856	0.359856
C	1.211910	-0.694653	0.206889
C	-1.208292	-0.697972	0.206472
C	0.020130	-3.747331	-0.743673
C	1.166551	0.710101	0.119169
C	-1.176036	0.707704	0.121093
C	0.021637	-3.162004	-2.113116
C	0.006685	-3.418157	1.643198
C	2.481496	-1.321293	0.243872
C	-2.469556	-1.333798	0.242209
C	0.029879	-5.122987	-0.543151
C	2.324497	1.475171	0.072832
C	-2.333493	1.473922	0.079104
C	3.628069	-0.593731	0.199154
C	-3.616121	-0.604403	0.199789
C	0.015962	-4.792636	1.831051
C	3.559836	0.828080	0.111678
C	-3.562859	0.817835	0.117760
C	0.027639	-5.644986	0.739316
H	2.526041	-2.399515	0.308732
H	-2.507068	-2.412431	0.303140
H	0.000158	-2.753974	2.498453
H	0.039852	-5.780022	-1.401207
H	0.015469	-5.193822	2.835894
H	0.036038	-6.716603	0.885171
H	4.566166	2.431735	0.012398
H	-5.450079	1.012124	0.107176
H	0.048784	-3.617177	-3.926680

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	2.076270
I2	C23	2.071481
I3	C24	2.075168
I4	C25	2.082791
O5	C17	1.206205
O6	C16	1.340471
O6	C15	1.337262
O7	C17	1.330101
O7	H38	0.964165
O8	C27	1.317127
O8	H36	0.967561
O9	C28	1.319163
O9	H37	0.966878
C10	C11	1.487994
C10	C13	1.404881
C10	C12	1.401458
C11	C14	1.398786
C11	C18	1.388593
C12	C19	1.416296
C12	C15	1.408221
C13	C20	1.412919
C13	C16	1.408636
C14	C17	1.489290
C14	C21	1.390228
C15	C22	1.388639
C16	C23	1.388726
C18	C26	1.387288
C18	H32	1.082886
C19	C24	1.358667
C19	H30	1.081089
C20	C25	1.359569
C20	H31	1.081004
C21	C29	1.384633
C21	H33	1.080766
C22	C27	1.395098
C23	C28	1.394018
C24	C27	1.426133
C25	C28	1.425597
C26	C29	1.385107
C26	H34	1.081970
C29	H35	1.081530

Total SCF energy

	Value	Units
Total Energy	-2334.67908779	Eh
Nuclear Repulsion	4000.71918893	Eh
Electronic Energy	-6335.39827672	Eh
One Electron Energy	-11571.16744746	Eh
Two Electron Energy	5235.76917073	Eh
Potential Energy	-3926.91931495	Eh
Kinetic Energy	1592.24022716	Eh
Virial Ratio	2.46628571
Dispersion correction	-0.025883545	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55284	-1.17483	-0.62199
y	-279.81983	277.39360	-2.42623
z	-24.58441	24.83398	0.24957
μ [Debye]			6.39793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2334.67908779	Eh
Final Single Point Energy	-2334.70930152
Nuclear Repulsion	4000.71918893	Eh
Zero point vibrational energy	0.24763908	Eh
Dispersion correction	-0.025883545	Eh


Total enthalpy	-2334.43465705	Eh
Final Gibbs free energy	-2334.51792513	Eh

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