A0

Title:	A0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484502
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H13
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

27
A0
C	-1.032609	-3.669216	0.540929
C	-0.271811	-3.738379	-0.621570
C	0.632540	-2.730797	-0.918795
C	0.789702	-1.659453	-0.039981
C	0.006245	-1.577713	1.109598
C	-0.892779	-2.590778	1.406914
H	-1.737770	-4.459104	0.772132
H	-0.378999	-4.582144	-1.292859
H	1.237655	-2.791453	-1.817734
H	0.109296	-0.732097	1.782015
H	-1.485807	-2.538451	2.312247
C	1.795323	-0.541878	-0.361024
H	2.272701	-0.154748	0.534877
H	2.545562	-0.908866	-1.061291
H	0.526722	0.080017	-1.998472
C	0.277795	1.533754	-0.476978
C	-0.723138	2.187222	-1.241893
C	0.669094	2.082338	0.772596
C	-1.312153	3.340212	-0.775081
H	-1.017835	1.764453	-2.196386
C	0.076387	3.233789	1.229017
H	1.440364	1.601815	1.360876
C	-0.911214	3.857035	0.456794
H	-2.076480	3.842594	-1.354541
H	0.371313	3.664198	2.177933
H	-1.372918	4.767061	0.825176
C	0.860907	0.381350	-1.007439

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	H7	1.083803
C1	C2	1.391043
C1	C6	1.390148
C2	H8	1.083539
C2	C3	1.386151
C3	H9	1.085327
C3	C4	1.394558
C4	C12	1.537308
C4	C5	1.393563
C5	C6	1.386702
C5	H10	1.085279
C6	H11	1.083535
C12	H13	1.086461
C12	H14	1.089914
C12	C27	1.464014
H15	C27	1.088406
C16	C18	1.419681
C16	C27	1.396225
C16	C17	1.419148
C17	C19	1.376313
C17	H20	1.084729
C18	C21	1.373121
C18	H22	1.082512
C19	C23	1.394767
C19	H24	1.082755
C21	H25	1.082901
C21	C23	1.400043
C23	H26	1.084907

Total SCF energy

	Value	Units
Total Energy	-541.41905957137874	Eh
Nuclear Repulsion	776.88066367401541	Eh
Electronic Energy	-1318.29969554039280	Eh
One Electron Energy	-2254.50990015114166	Eh
Two Electron Energy	936.21020461074875	Eh
Potential Energy	-1080.13585322188715	Eh
Kinetic Energy	538.71679365050841	Eh
Virial Ratio	2.00501611598658

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.406425010	-0.275986905	0.130438105
y	-0.475675656	1.938533893	1.462858237
z	-0.020795736	-0.394231107	-0.415026843
μ [Debye]			3.879233117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-541.41905957	Eh
Dispersion correction	-0.06239029	Eh
Final Single Point Energy	-541.48262464	Eh
Nuclear Repulsion	776.88066367	Eh
Zero point vibrational energy	0.22930279	Eh


Total enthalpy	-541.24106619	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.014507	Eh
Rotational entropy	0.01507406	Eh
Translational entropy	0.01971357	Eh
Final entropy	0.04929462	Eh
Final Gibbs free energy	-541.29036082	Eh

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