B5

Title:	B5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484546
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H13O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

28
B5
C	-0.381666	-3.688167	0.148938
C	0.283709	-3.181100	1.286907
C	0.837565	-1.941080	1.223946
C	0.759086	-1.147383	0.032379
C	0.076317	-1.694381	-1.100865
C	-0.480942	-2.933477	-1.046525
H	0.333118	-3.795028	2.177143
H	1.351497	-1.532074	2.087164
H	0.003409	-1.118872	-2.014699
H	-0.996617	-3.352475	-1.903944
C	1.343115	0.096163	0.024818
H	1.842248	0.407113	0.940954
H	2.317864	1.523114	-1.182752
H	0.944951	0.745855	-1.992291
C	0.401843	2.210409	-0.476469
C	-0.978591	2.029070	-0.493115
C	0.942085	3.361691	0.088490
C	-1.815978	3.006741	0.024941
H	-1.404804	1.127911	-0.924062
C	0.103490	4.337006	0.610287
H	2.017442	3.507767	0.102743
C	-1.274608	4.160619	0.578545
H	-2.890581	2.868994	-0.003588
H	0.526769	5.239358	1.035837
H	-1.927692	4.924823	0.983543
C	1.312753	1.119860	-1.038919
O	-0.901004	-4.894877	0.260383
H	-1.338965	-5.180177	-0.553876

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	1.412379
C1	C6	1.417231
C1	O27	1.318439
C2	C3	1.359548
C2	H7	1.082529
C3	H8	1.084692
C3	C4	1.433857
C4	C11	1.373883
C4	C5	1.431650
C5	C6	1.359724
C5	H9	1.082413
C6	H10	1.084734
C11	H12	1.088636
C11	C26	1.476622
H13	C26	1.092497
H14	C26	1.088153
C15	C17	1.391578
C15	C26	1.528203
C15	C16	1.392393
C16	H19	1.086030
C16	C18	1.387602
C17	H21	1.085327
C17	C20	1.388075
C18	C22	1.389602
C18	H23	1.083771
C20	C22	1.389703
C20	H24	1.083742
C22	H25	1.083767
O27	H28	0.967587

Total SCF energy

	Value	Units
Total Energy	-616.69681902007846	Eh
Nuclear Repulsion	866.76069381098284	Eh
Electronic Energy	-1483.45754221095513	Eh
One Electron Energy	-2536.46335661316334	Eh
Two Electron Energy	1053.00581440220822	Eh
Potential Energy	-1230.46118501043702	Eh
Kinetic Energy	613.76436599035867	Eh
Virial Ratio	2.00477781570943

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.722112609	-0.418016428	0.304096181
y	5.210336080	-7.230383088	-2.020047008
z	-1.245255809	0.823292219	-0.421963589
μ [Debye]			5.302021054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-616.69681902	Eh
Dispersion correction	-0.06394743	Eh
Final Single Point Energy	-616.76181125	Eh
Nuclear Repulsion	866.76069381	Eh
Zero point vibrational energy	0.23422354	Eh


Total enthalpy	-616.51431318	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01641596	Eh
Rotational entropy	0.01537982	Eh
Translational entropy	0.01983337	Eh
Final entropy	0.05162914	Eh
Final Gibbs free energy	-616.56594232	Eh

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