/housane_references REF11_opt

Title:	/housane_references REF11_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479093
Program:	Orca 6.1.0 - RELEASE
Author:	Hölter, Niklas
Formula:	C9H12O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

25
/housane_references REF11_opt
O	-1.925962	0.357460	1.845425
C	-1.477925	0.241142	0.728108
C	-0.840151	-0.999770	0.241668
C	-0.572934	-1.298342	-1.194108
C	0.609093	-1.177095	-0.294551
C	1.655006	-0.141852	-0.430855
O	1.311435	0.857555	-1.236870
C	2.261503	1.921817	-1.359907
O	2.719911	-0.201894	0.139144
C	0.774713	-2.419606	0.568817
C	-0.671925	-2.242738	1.103810
O	-1.510532	1.212373	-0.178706
C	-2.066387	2.458997	0.253965
H	-0.831158	-2.283192	-1.565643
H	-0.723306	-0.471910	-1.872991
H	3.191845	1.545373	-1.781563
H	2.453733	2.365696	-0.384533
H	1.805945	2.646787	-2.026734
H	1.521887	-2.282896	1.345907
H	0.982176	-3.331849	0.010958
H	-1.376553	-3.043719	0.883854
H	-0.693897	-2.011474	2.165378
H	-1.498732	2.848554	1.097359
H	-1.990491	3.126398	-0.598444
H	-3.107295	2.324185	0.542673

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.209407
C2	C3	1.477580
C2	O12	1.329159
C3	C11	1.522024
C3	C5	1.555404
C3	C4	1.490638
C4	C5	1.490333
C4	H14	1.083812
C4	H15	1.080039
C5	C6	1.477918
C5	C10	1.522060
C6	O7	1.329103
C6	O9	1.209350
O7	C8	1.431929
C8	H17	1.088731
C8	H16	1.088595
C8	H18	1.085252
C10	C11	1.552502
C10	H19	1.086659
C10	H20	1.089236
C11	H22	1.086689
C11	H21	1.089244
O12	C13	1.431870
C13	H23	1.088715
C13	H25	1.088584
C13	H24	1.085258

Solvation input


CPCM Dielectric	-0.01681074949867Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-651.05319111551648	Eh
Nuclear Repulsion	855.94525397485870	Eh
Electronic Energy	-1506.98163480499306	Eh
One Electron Energy	-2586.09587210744667	Eh
Two Electron Energy	1079.11423730245360	Eh
Potential Energy	-1299.12948247996474	Eh
Kinetic Energy	648.07629136444814	Eh
Virial Ratio	2.00459344029512

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.566098918	0.092903701	-0.473195217
y	1.799097860	-1.312497766	0.486600094
z	-2.181747763	0.709614366	-1.472133397
μ [Debye]			4.120434176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-651.05319112	Eh
Dispersion correction	-0.00123235	Eh
Final Single Point Energy	-651.05534366	Eh
CPCM Dielectric	-0.01681075	Eh
Nuclear Repulsion	855.94525397	Eh
Zero point vibrational energy	0.20417866	Eh


Total enthalpy	-650.83715405	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0181956	Eh
Rotational entropy	0.01476039	Eh
Translational entropy	0.01973631	Eh
Final entropy	0.0526923	Eh
Final Gibbs free energy	-650.88984635	Eh

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