/housane_references REF14_opt

Title:	/housane_references REF14_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479099
Program:	Orca 6.1.0 - RELEASE
Author:	Hölter, Niklas
Formula:	C13H14O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

29
/housane_references REF14_opt
O	-1.709214	0.400350	1.763910
C	-1.888948	-0.205151	0.730650
C	-1.474336	0.253485	-0.602919
C	-1.694444	-0.456899	-1.928772
C	-0.249302	-0.092074	-2.361303
C	-0.014196	0.614189	-1.024833
C	-1.050560	1.666962	-0.838316
C	1.236172	0.538579	-0.235171
C	2.363690	-0.073568	-0.785813
C	3.555698	-0.147838	-0.074836
C	3.640890	0.381417	1.205217
C	2.524755	0.995786	1.763481
C	1.337876	1.080963	1.050535
O	-2.482519	-1.400140	0.685349
C	-2.904773	-1.938589	1.942111
H	-1.828487	-1.529158	-1.816309
H	-2.503797	-0.046989	-2.533088
H	-0.143894	0.547104	-3.238188
H	0.361920	-0.982288	-2.486740
H	-1.450820	2.173593	-1.709997
H	-0.954287	2.270217	0.053697
H	2.318374	-0.489184	-1.783997
H	4.418307	-0.621574	-0.526566
H	4.567015	0.320475	1.762320
H	2.579488	1.416730	2.759717
H	0.481988	1.564000	1.501915
H	-2.047417	-2.075343	2.599025
H	-3.623192	-1.270800	2.414632
H	-3.365988	-2.894253	1.714290

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	1.211017
C2	C3	1.469917
C2	O14	1.335057
C3	C7	1.494294
C3	C4	1.520190
C3	C6	1.562091
C4	C5	1.551972
C4	H16	1.086441
C4	H17	1.090081
C5	H19	1.087110
C5	C6	1.529782
C5	H18	1.090223
C6	C8	1.480778
C6	C7	1.489016
C7	H20	1.084763
C7	H21	1.081144
C8	C13	1.399130
C8	C9	1.396147
C9	H22	1.082202
C9	C10	1.389924
C10	H23	1.082857
C10	C11	1.387770
C11	H24	1.082490
C11	C12	1.390994
C12	H25	1.082902
C12	C13	1.387166
C13	H26	1.081486
O14	C15	1.430970
C15	H29	1.085318
C15	H27	1.088713
C15	H28	1.088735

Solvation input


CPCM Dielectric	-0.01234186355850Eh
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	-654.20519448603409	Eh
Nuclear Repulsion	975.44649605237544	Eh
Electronic Energy	-1629.63933906058401	Eh
One Electron Energy	-2823.20588460667022	Eh
Two Electron Energy	1193.56654554608622	Eh
Potential Energy	-1305.37592885929735	Eh
Kinetic Energy	651.17073437326326	Eh
Virial Ratio	2.00466000689618

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.943915533	0.744886255	-0.199029278
y	-2.431102487	1.777529435	-0.653573052
z	-2.732431931	1.882106995	-0.850324936
μ [Debye]			2.772567910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-654.20519449	Eh
Dispersion correction	-0.00146943	Eh
Final Single Point Energy	-654.20820797	Eh
CPCM Dielectric	-0.01234186	Eh
Nuclear Repulsion	975.44649605	Eh
Zero point vibrational energy	0.24259544	Eh


Total enthalpy	-653.95160464	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01763545	Eh
Rotational entropy	0.01520026	Eh
Translational entropy	0.01986879	Eh
Final entropy	0.0527045	Eh
Final Gibbs free energy	-654.00430914	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License