A7

Title:	A7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484524
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
A7
C	-0.238581	-2.871166	-0.118134
C	0.957939	-2.674967	-0.834015
C	1.706939	-1.543252	-0.646856
C	1.285047	-0.547033	0.265832
C	0.069551	-0.740015	0.969402
C	-0.666088	-1.876793	0.787226
H	1.286597	-3.434119	-1.533818
H	2.634255	-1.405481	-1.193898
H	-0.283140	0.034938	1.640022
H	-1.590999	-2.001393	1.333881
C	2.310008	0.521556	0.755476
H	2.109364	0.861542	1.763046
H	3.336738	0.231507	0.571093
H	1.949088	0.948402	-1.325720
C	0.433912	2.025457	-0.207586
C	-0.373445	2.252065	-1.324481
C	0.190736	2.729039	0.973675
C	-1.421650	3.154808	-1.256468
H	-0.178342	1.715113	-2.247286
C	-0.855877	3.635495	1.037602
H	0.830290	2.596156	1.838722
C	-1.665265	3.844218	-0.073635
H	-2.045285	3.326851	-2.125616
H	-1.033938	4.189705	1.951540
H	-2.481132	4.555834	-0.020920
C	1.542218	1.068205	-0.328704
C	-0.995379	-4.102041	-0.355633
C	-2.097437	-4.464170	0.299188
H	-0.594968	-4.756890	-1.123280
H	-2.592412	-5.399499	0.066741
H	-2.543648	-3.863563	1.083254

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	1.408062
C1	C27	1.464309
C1	C6	1.411105
C2	C3	1.369967
C2	H7	1.083537
C3	C4	1.415431
C3	H8	1.085427
C4	C11	1.559544
C4	C5	1.417633
C4	C26	1.740288
C5	H9	1.083824
C5	C6	1.366242
C6	H10	1.081581
C11	H12	1.082149
C11	C26	1.436584
C11	H13	1.082728
H14	C26	1.083484
C15	C17	1.396259
C15	C26	1.469470
C15	C16	1.396650
C16	C18	1.385029
C16	H19	1.085335
C17	H21	1.083971
C17	C20	1.386055
C18	C22	1.390586
C18	H23	1.083484
C20	C22	1.390511
C20	H24	1.083576
C22	H25	1.083889
C27	C28	1.332089
C27	H29	1.085559
C28	H31	1.083786
C28	H30	1.083454

Total SCF energy

	Value	Units
Total Energy	-618.87248106724644	Eh
Nuclear Repulsion	971.93884720684014	Eh
Electronic Energy	-1590.81135076279679	Eh
One Electron Energy	-2745.54882631946475	Eh
Two Electron Energy	1154.73747555666796	Eh
Potential Energy	-1234.64375818913163	Eh
Kinetic Energy	615.77127712188519	Eh
Virial Ratio	2.00503629198143

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.190462578	1.720620415	0.530157838
y	-2.423627981	1.522299729	-0.901328252
z	0.636047140	-0.564595633	0.071451507
μ [Debye]			2.664121123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-618.87248107	Eh
Dispersion correction	-0.07217661	Eh
Final Single Point Energy	-618.94605136	Eh
Nuclear Repulsion	971.93884721	Eh
Zero point vibrational energy	0.26233742	Eh


Total enthalpy	-618.66902856	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01914259	Eh
Rotational entropy	0.01550496	Eh
Translational entropy	0.01990367	Eh
Final entropy	0.05455122	Eh
Final Gibbs free energy	-618.72357978	Eh

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