A1

Title:	A1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484503
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
A1
C	-0.558236	-3.333830	0.294227
C	0.296265	-3.262760	-0.809228
C	1.139507	-2.181296	-0.987700
C	1.159209	-1.148908	-0.046977
C	0.282933	-1.191528	1.037556
C	-0.551632	-2.280955	1.211847
H	0.301201	-4.069937	-1.533500
H	1.806245	-2.150161	-1.843792
H	0.262337	-0.377635	1.754871
H	-1.214200	-2.316166	2.069578
C	2.107206	0.048795	-0.231382
H	2.437027	0.460666	0.717723
H	2.958096	-0.232410	-0.849400
H	0.949137	0.551762	-1.985140
C	0.318038	1.888522	-0.458780
C	-0.695085	2.403250	-1.302602
C	0.506459	2.452974	0.826558
C	-1.496175	3.439809	-0.875458
H	-0.834328	1.969912	-2.287232
C	-0.295791	3.488346	1.243744
H	1.287980	2.080614	1.476761
C	-1.294907	3.976446	0.394906
H	-2.272731	3.835682	-1.517924
H	-0.154555	3.930558	2.222199
H	-1.922882	4.794070	0.732278
C	1.124059	0.850858	-0.954031
C	-1.447308	-4.528308	0.498650
H	-0.906218	-5.304751	1.047323
H	-2.334648	-4.268669	1.077243
H	-1.761925	-4.954643	-0.454913

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	1.503002
C1	C6	1.396644
C1	C2	1.397439
C2	C3	1.382922
C2	H7	1.084495
C3	H8	1.085542
C3	C4	1.396844
C4	C11	1.538569
C4	C5	1.394951
C5	H9	1.085075
C5	C6	1.383375
C6	H10	1.084407
C11	H12	1.085919
C11	C26	1.460173
C11	H13	1.088594
H14	C26	1.087769
C15	C26	1.404169
C15	C17	1.416405
C15	C16	1.415415
C16	H19	1.084743
C16	C18	1.377916
C17	H21	1.082678
C17	C20	1.374643
C18	C22	1.393669
C18	H23	1.082828
C20	C22	1.398928
C20	H24	1.082993
C22	H25	1.084749
C27	H28	1.093931
C27	H30	1.090884
C27	H29	1.090667

Total SCF energy

	Value	Units
Total Energy	-580.76863245554284	Eh
Nuclear Repulsion	897.69394219547507	Eh
Electronic Energy	-1478.46259512250163	Eh
One Electron Energy	-2547.03066936675668	Eh
Two Electron Energy	1068.56807424425506	Eh
Potential Energy	-1158.60182470958307	Eh
Kinetic Energy	577.83319225404034	Eh
Virial Ratio	2.00508008235050

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.725885759	1.855258092	0.129372333
y	-5.775320474	7.175195248	1.399874774
z	0.679229091	-1.040485437	-0.361256346
μ [Debye]			3.689455241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.76863246	Eh
Dispersion correction	-0.06814297	Eh
Final Single Point Energy	-580.84042913	Eh
Nuclear Repulsion	897.6939422	Eh
Zero point vibrational energy	0.25677421	Eh


Total enthalpy	-580.56950877	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01825976	Eh
Rotational entropy	0.0153496	Eh
Translational entropy	0.01981914	Eh
Final entropy	0.0534285	Eh
Final Gibbs free energy	-580.62293727	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License