/bicycle_references REF2_opt

Title:	/bicycle_references REF2_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/478910
Program:	Orca 6.1.0 - RELEASE
Author:	Hölter, Niklas
Formula:	C6H10
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

16
/bicycle_references REF2_opt
C	-0.125601	-0.806891	-0.725990
C	-1.155836	0.346464	-0.654554
C	1.205617	-0.048836	-0.646542
C	0.854847	0.945427	0.499391
C	-0.585847	0.497328	0.776856
C	-0.448754	-1.044589	0.769279
H	-0.204299	-1.602203	-1.463990
H	-2.183801	-0.013227	-0.657401
H	-1.033027	1.184081	-1.344091
H	1.444381	0.458733	-1.581660
H	2.036532	-0.706508	-0.389436
H	1.497352	0.820949	1.371618
H	0.905496	1.986622	0.179412
H	-1.130063	1.021767	1.559308
H	0.326820	-1.491294	1.394586
H	-1.403816	-1.547824	0.913213

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	C3	1.533982
C1	C2	1.548133
C1	C6	1.548146
C1	H7	1.087823
C2	C5	1.548090
C2	H9	1.091854
C2	H8	1.089081
C3	H10	1.090450
C3	H11	1.090438
C3	C4	1.557164
C4	H12	1.090453
C4	H13	1.090431
C4	C5	1.534073
C5	H14	1.087860
C5	C6	1.548018
C6	H16	1.089085
C6	H15	1.091819

Solvation input


CPCM Dielectric	-0.00118548158937Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-234.58990721354243	Eh
Nuclear Repulsion	251.84022164823983	Eh
Electronic Energy	-486.42894191921886	Eh
One Electron Energy	-813.41638965138941	Eh
Two Electron Energy	326.98744773217055	Eh
Potential Energy	-468.05485544977171	Eh
Kinetic Energy	233.46494823622928	Eh
Virial Ratio	2.00481853479853

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.560936838	-0.584059792	-0.023122954
y	0.243835418	-0.253962959	-0.010127541
z	-0.040472436	0.042084947	0.001612511
μ [Debye]			0.064294844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-234.58990721	Eh
Dispersion correction	-0.00019227	Eh
Final Single Point Energy	-234.59062252	Eh
CPCM Dielectric	-0.00118548	Eh
Nuclear Repulsion	251.84022165	Eh
Zero point vibrational energy	0.14780422	Eh


Total enthalpy	-234.43717647	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00254725	Eh
Rotational entropy	0.01217387	Eh
Translational entropy	0.0185927	Eh
Final entropy	0.03331382	Eh
Final Gibbs free energy	-234.4704903	Eh

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