/Starting_material Ocimene

Title:	/Starting_material Ocimene
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486441
Program:	Orca 6.1.0 - RELEASE
Author:	Le Roch, Mikaël: Tortajada Navarro, Andreu
Formula:	C10H16
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

26
/Starting_material Ocimene
C	-0.650832	0.561240	1.058829
C	0.248649	0.029949	-0.021791
C	0.255243	0.580562	-1.233604
C	1.065421	0.174096	-2.435179
C	0.190994	-0.438766	-3.490862
C	-0.117664	0.039302	-4.700825
C	0.390734	1.337788	-5.256329
C	1.093924	-1.139861	0.393816
C	-1.012786	-0.754647	-5.554467
C	-1.402590	-0.438502	-6.785429
H	1.728973	-1.518091	-0.404553
H	1.735745	-0.867437	1.236547
H	0.458726	-1.961957	0.735848
H	-1.233825	1.415772	0.715634
H	-1.345107	-0.211888	1.401198
H	-0.068617	0.871283	1.931724
H	-0.422551	1.412618	-1.412288
H	1.591372	1.047836	-2.823804
H	1.835188	-0.548063	-2.155102
H	-0.259211	-1.385994	-3.200649
H	0.966476	1.168462	-6.169698
H	-0.442977	1.993735	-5.518747
H	1.025695	1.871690	-4.553457
H	-1.372594	-1.681422	-5.114992
H	-2.063801	-1.087525	-7.345352
H	-1.079188	0.469423	-7.280535

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H14	1.089903
C1	H16	1.094096
C1	H15	1.094057
C1	C2	1.503022
C2	C8	1.501890
C2	C3	1.331056
C3	C4	1.505120
C3	H17	1.087957
C4	C5	1.501562
C4	H18	1.091364
C4	H19	1.092016
C5	C6	1.337097
C5	H20	1.088186
C6	C9	1.469797
C6	C7	1.501039
C7	H23	1.087316
C7	H21	1.092883
C7	H22	1.092796
C8	H12	1.093775
C8	H13	1.093757
C8	H11	1.087997
C9	H24	1.086974
C9	C10	1.329347
C10	H25	1.082564
C10	H26	1.083534

Total SCF energy

	Value	Units
Total Energy	-390.67352068551486	Eh
Nuclear Repulsion	486.56236585272245	Eh
Electronic Energy	-877.23587812692301	Eh
One Electron Energy	-1489.02123903876736	Eh
Two Electron Energy	611.78536091184435	Eh
Potential Energy	-779.38807446694523	Eh
Kinetic Energy	388.71455378143037	Eh
Virial Ratio	2.00503960267252

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.791183014	-0.646927466	0.144255549
y	0.882185483	-0.865393620	0.016791863
z	4.038897094	-3.742168204	0.296728890
μ [Debye]			0.839715829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-390.67352069	Eh
Dispersion correction	-0.00785068	Eh
Final Single Point Energy	-390.68135726	Eh
Nuclear Repulsion	486.56236585	Eh
Zero point vibrational energy	0.23304687	Eh


Total enthalpy	-390.4348795	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01732045	Eh
Rotational entropy	0.01451747	Eh
Translational entropy	0.0193092	Eh
Final entropy	0.05114712	Eh
Final Gibbs free energy	-390.48602662	Eh

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