A10

Title:	A10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484504
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
A10
C	-0.980298	-3.123372	-1.098316
C	0.136501	-3.370412	-0.293890
C	0.492267	-2.411398	0.644986
C	-0.260927	-1.245410	0.795741
C	-1.352117	-1.001731	-0.032276
C	-1.718883	-1.956534	-0.970462
H	1.348197	-2.586850	1.290226
H	-1.921600	-0.083227	0.062080
H	-2.580094	-1.787569	-1.606102
C	0.147205	-0.201515	1.849643
H	-0.714727	0.281206	2.301297
H	0.768244	-0.667773	2.613778
H	1.890507	0.232737	0.648683
C	0.559853	1.859207	0.362322
C	1.428966	2.420789	-0.606874
C	-0.625559	2.551777	0.719515
C	1.123488	3.625124	-1.200063
H	2.334748	1.888110	-0.876004
C	-0.921224	3.753435	0.123148
H	-1.292165	2.141228	1.467214
C	-0.049286	4.284716	-0.834156
H	1.783830	4.057684	-1.941179
H	-1.820820	4.292722	0.392712
H	-0.290980	5.234649	-1.299046
C	0.930067	0.645450	0.950983
H	-1.271418	-3.861455	-1.838587
C	0.913062	-4.652248	-0.437144
H	1.824118	-4.636551	0.162101
H	1.189225	-4.823076	-1.479777
H	0.308275	-5.502535	-0.112628

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	C6	1.386854
C1	H26	1.085135
C1	C2	1.398345
C2	C27	1.505547
C2	C3	1.388440
C3	H7	1.086156
C3	C4	1.396265
C4	C10	1.538505
C4	C5	1.391290
C5	H8	1.084833
C5	C6	1.387933
C6	H9	1.083638
C10	H12	1.089490
C10	C25	1.462126
C10	H11	1.086249
H13	C25	1.088192
C14	C15	1.417770
C14	C25	1.398852
C14	C16	1.418606
C15	C17	1.376813
C15	H18	1.084721
C16	H20	1.082575
C16	C19	1.373701
C17	H22	1.082780
C17	C21	1.394399
C19	H23	1.082944
C19	C21	1.399631
C21	H24	1.084855
C27	H28	1.090580
C27	H29	1.092031
C27	H30	1.092733

Total SCF energy

	Value	Units
Total Energy	-580.77026804767877	Eh
Nuclear Repulsion	876.66372678383050	Eh
Electronic Energy	-1457.43401575035409	Eh
One Electron Energy	-2505.31933420703717	Eh
Two Electron Energy	1047.88531845668308	Eh
Potential Energy	-1158.60393637016386	Eh
Kinetic Energy	577.83366832248498	Eh
Virial Ratio	2.00508208483891

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.499304284	-0.981742494	0.517561791
y	-6.057533973	7.717923875	1.660389902
z	-0.163055590	0.364589295	0.201533705
μ [Debye]			4.450238031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.77026805	Eh
Dispersion correction	-0.06803518	Eh
Final Single Point Energy	-580.8395665	Eh
Nuclear Repulsion	876.66372678	Eh
Zero point vibrational energy	0.25685232	Eh


Total enthalpy	-580.5686084	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01805725	Eh
Rotational entropy	0.01532669	Eh
Translational entropy	0.01981914	Eh
Final entropy	0.05320308	Eh
Final Gibbs free energy	-580.62181148	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License