A6

Title:	A6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484523
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
A6
C	-0.211248	-2.820225	-0.126749
C	1.026877	-2.644524	-0.802368
C	1.717231	-1.490344	-0.639309
C	1.219028	-0.437373	0.196825
C	-0.033000	-0.642502	0.853380
C	-0.734730	-1.798904	0.707205
H	1.385725	-3.449523	-1.430958
H	2.667408	-1.350213	-1.144889
H	-0.434900	0.158083	1.464504
H	-1.681393	-1.928593	1.211693
C	2.254106	0.531320	0.858817
H	1.972892	0.845706	1.854892
H	3.281132	0.208354	0.751014
H	2.070767	1.037188	-1.233830
C	0.477249	2.100047	-0.188527
C	-0.392908	2.258322	-1.267210
C	0.331038	2.907221	0.935894
C	-1.407523	3.200106	-1.213848
H	-0.273146	1.639649	-2.151272
C	-0.685587	3.853359	0.987275
H	1.022502	2.824666	1.766880
C	-1.557331	3.996989	-0.083054
H	-2.079132	3.319224	-2.056031
H	-0.787574	4.486167	1.861153
H	-2.347327	4.737899	-0.043107
C	1.555359	1.079993	-0.280994
O	-0.807268	-3.964790	-0.342189
C	-2.068907	-4.259604	0.295954
H	-1.951102	-4.248976	1.380276
H	-2.826612	-3.543722	-0.025337
H	-2.329872	-5.258102	-0.042520

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.421367
C1	O27	1.308313
C1	C6	1.418665
C2	C3	1.354736
C2	H7	1.082553
C3	C4	1.433902
C3	H8	1.085396
C4	C5	1.428536
C4	C11	1.564604
C4	C26	1.625986
C5	H9	1.084404
C5	C6	1.360536
C6	H10	1.080508
C11	H13	1.081994
C11	H12	1.081705
C11	C26	1.445150
H14	C26	1.084147
C15	C26	1.487071
C15	C17	1.391844
C15	C16	1.394913
C16	H19	1.085663
C16	C18	1.385369
C17	H21	1.084193
C17	C20	1.389728
C18	C22	1.391460
C18	H23	1.083753
C20	C22	1.387866
C20	H24	1.083748
C22	H25	1.083807
O27	C28	1.444256
C28	H29	1.090754
C28	H31	1.086124
C28	H30	1.090794

Total SCF energy

	Value	Units
Total Energy	-656.02282873601087	Eh
Nuclear Repulsion	1008.38425742224524	Eh
Electronic Energy	-1664.40709624929627	Eh
One Electron Energy	-2870.34372207207389	Eh
Two Electron Energy	1205.93662582277761	Eh
Potential Energy	-1308.86409583945715	Eh
Kinetic Energy	652.84126710344628	Eh
Virial Ratio	2.00487340766107

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.356249289	2.454382171	0.098132882
y	-0.956046341	-0.595950441	-1.551996782
z	2.056575954	-1.643104458	0.413471496
μ [Debye]			4.090070301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-656.02282874	Eh
Dispersion correction	-0.06971425	Eh
Final Single Point Energy	-656.09377037	Eh
Nuclear Repulsion	1008.38425742	Eh
Zero point vibrational energy	0.26277169	Eh


Total enthalpy	-655.81648963	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01851086	Eh
Rotational entropy	0.01551628	Eh
Translational entropy	0.01993066	Eh
Final entropy	0.0539578	Eh
Final Gibbs free energy	-655.87044743	Eh

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