/housane_references REF17_opt

Title:	/housane_references REF17_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479105
Program:	Orca 6.1.0 - RELEASE
Author:	Hölter, Niklas
Formula:	C7H9FO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

19
/housane_references REF17_opt
F	-2.619673	-1.620388	-0.447763
C	-2.299463	-0.431628	0.194419
C	-1.015076	-0.586634	1.034336
C	-0.310820	0.382852	0.089118
C	1.049314	0.284101	-0.460936
O	1.760912	-0.673479	0.131673
C	3.097309	-0.853889	-0.350645
O	1.479383	0.976975	-1.354804
C	-1.064380	1.679426	0.034266
C	-1.591916	0.530972	-0.740099
H	-3.203149	-0.072972	0.686289
H	-0.645609	-1.606103	0.945728
H	-1.063447	-0.289715	2.081113
H	3.519010	-1.658678	0.242692
H	3.670545	0.061706	-0.216260
H	3.080718	-1.123997	-1.405062
H	-0.597850	2.455174	-0.556519
H	-1.569212	2.005739	0.936349
H	-1.676596	0.540535	-1.817294

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C2	1.388554
C2	H11	1.089596
C2	C3	1.542445
C2	C10	1.516755
C3	H12	1.087968
C3	H13	1.089148
C3	C4	1.526210
C4	C5	1.470468
C4	C9	1.500655
C4	C10	1.533215
C5	O8	1.209973
C5	O6	1.332110
O6	C7	1.432179
C7	H15	1.088565
C7	H16	1.088590
C7	H14	1.085157
C9	H18	1.084015
C9	C10	1.482188
C9	H17	1.080954
C10	H19	1.080561

Solvation input


CPCM Dielectric	-0.01240273629927Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
F	1.7640
C	2.0400
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-522.41489445896877	Eh
Nuclear Repulsion	548.66714530372099	Eh
Electronic Energy	-1071.06962454416930	Eh
One Electron Energy	-1801.73618300781754	Eh
Two Electron Energy	730.66655846364824	Eh
Potential Energy	-1042.51158781994718	Eh
Kinetic Energy	520.09669336097841	Eh
Virial Ratio	2.00445725021440

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.050044789	-5.003123508	0.046921281
y	2.507176595	-2.391032332	0.116144263
z	2.786371352	-1.751959033	1.034412318
μ [Debye]			2.648475384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-522.41489446	Eh
Dispersion correction	-0.00056264	Eh
Final Single Point Energy	-522.41659609	Eh
CPCM Dielectric	-0.01240274	Eh
Nuclear Repulsion	548.6671453	Eh
Zero point vibrational energy	0.15295745	Eh


Total enthalpy	-522.25330369	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01128131	Eh
Rotational entropy	0.01408386	Eh
Translational entropy	0.0193891	Eh
Final entropy	0.04475428	Eh
Final Gibbs free energy	-522.29805796	Eh

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