A8

Title:	A8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484525
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H13
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
A8
C	-0.287554	-3.170267	0.190654
C	0.807238	-3.038487	-0.670240
C	1.571000	-1.885948	-0.652211
C	1.263928	-0.856842	0.239028
C	0.155876	-0.973698	1.077534
C	-0.605687	-2.127766	1.066891
H	1.053828	-3.849074	-1.344662
H	2.427360	-1.797610	-1.312953
H	-0.104903	-0.167144	1.754800
H	-1.453381	-2.232833	1.732456
C	2.112014	0.423799	0.261835
H	2.181308	0.848232	1.259435
H	3.105820	0.222787	-0.136851
H	1.375128	0.883839	-1.719446
C	0.344210	2.177695	-0.394085
C	-0.454127	2.661322	-1.462158
C	0.178091	2.727190	0.903825
C	-1.385703	3.650515	-1.241240
H	-0.322664	2.239303	-2.452742
C	-0.752770	3.714825	1.113871
H	0.790174	2.378479	1.725874
C	-1.532004	4.171186	0.044087
H	-1.998128	4.022140	-2.053155
H	-0.883562	4.144899	2.099100
H	-2.264377	4.951994	0.219894
C	1.289219	1.187822	-0.678075
C	-1.080325	-4.365276	0.171761
C	-1.741101	-5.364698	0.155373
H	-2.328044	-6.255752	0.141942

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	C27	1.434186
C1	C6	1.398502
C1	C2	1.398955
C2	C3	1.382752
C2	H7	1.082914
C3	C4	1.395586
C3	H8	1.085235
C4	C11	1.536168
C4	C5	1.394463
C5	H9	1.085000
C5	C6	1.382738
C6	H10	1.082867
C11	C26	1.464293
C11	H12	1.086347
C11	H13	1.089498
H14	C26	1.088228
C15	C17	1.419194
C15	C26	1.397691
C15	C16	1.418456
C16	C18	1.376641
C16	H19	1.084730
C17	H21	1.082594
C17	C20	1.373333
C18	C22	1.394478
C18	H23	1.082763
C20	H24	1.082934
C20	C22	1.399967
C22	H25	1.084868
C27	C28	1.198223
C28	H29	1.067080

Total SCF energy

	Value	Units
Total Energy	-617.61040359856986	Eh
Nuclear Repulsion	918.22594754796216	Eh
Electronic Energy	-1535.83636581634437	Eh
One Electron Energy	-2637.14223873326364	Eh
Two Electron Energy	1101.30587291691927	Eh
Potential Energy	-1232.15920894472947	Eh
Kinetic Energy	614.54880534615972	Eh
Virial Ratio	2.00498186348387

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.470416647	-1.178731622	0.291685025
y	5.495907796	-3.023378795	2.472529001
z	-0.166323207	-0.231502720	-0.397825927
μ [Debye]			6.408530246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-617.6104036	Eh
Dispersion correction	-0.06901009	Eh
Final Single Point Energy	-617.68087646	Eh
Nuclear Repulsion	918.22594755	Eh
Zero point vibrational energy	0.23843402	Eh


Total enthalpy	-617.42811694	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01824624	Eh
Rotational entropy	0.01558506	Eh
Translational entropy	0.01988983	Eh
Final entropy	0.05372113	Eh
Final Gibbs free energy	-617.48183807	Eh

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