1a_S0_opt

Title:	1a_S0_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/478873
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C13H14O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

29
1a_S0_opt
C	1.490368	-2.627236	0.899213
C	0.674121	-1.594424	0.707434
C	-0.825213	-1.783760	0.606427
C	-1.322977	-1.335470	-0.749499
C	-1.715718	0.093911	-0.950831
O	-2.289842	0.612746	0.132532
C	-2.652828	1.994481	0.053538
O	-1.561901	0.712359	-1.977004
C	-1.407879	-2.149703	-1.794211
C	1.197889	-0.215306	0.521735
C	0.609874	0.872622	1.171704
C	1.101111	2.158318	0.986728
C	2.181802	2.379791	0.141093
C	2.772802	1.305552	-0.512966
C	2.284033	0.019774	-0.324238
H	1.104520	-3.634180	1.002905
H	2.563105	-2.491288	0.967533
H	-1.333080	-1.220343	1.390845
H	-1.058414	-2.838449	0.746613
H	-3.081341	2.243375	1.019086
H	-3.381203	2.147369	-0.740760
H	-1.766361	2.597969	-0.139562
H	-1.152521	-3.198817	-1.701598
H	-1.741110	-1.790362	-2.759495
H	-0.230680	0.713458	1.835546
H	0.638209	2.988701	1.505255
H	2.558567	3.383388	-0.009532
H	3.610409	1.469495	-1.179199
H	2.734259	-0.813971	-0.849293

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	C2	1.330315
C1	H17	1.083473
C1	H16	1.083313
C2	C10	1.486870
C2	C3	1.514613
C3	C4	1.512372
C3	H19	1.089222
C3	H18	1.091182
C4	C5	1.495965
C4	C9	1.327255
C5	O8	1.207961
C5	O6	1.331347
O6	C7	1.430801
C7	H20	1.085290
C7	H22	1.089637
C7	H21	1.088492
C9	H23	1.083709
C9	H24	1.082563
C10	C11	1.397071
C10	C15	1.396654
C11	H25	1.082844
C11	C12	1.388720
C12	C13	1.389979
C12	H26	1.082906
C13	C14	1.389627
C13	H27	1.082519
C14	H28	1.082742
C14	C15	1.388430
C15	H29	1.083290

Solvation input


CPCM Dielectric	-0.01442467774344Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-654.21066877404519	Eh
Nuclear Repulsion	993.40637187113703	Eh
Electronic Energy	-1647.60261729207423	Eh
One Electron Energy	-2859.26284437190634	Eh
Two Electron Energy	1211.66022707983211	Eh
Potential Energy	-1305.47918070802098	Eh
Kinetic Energy	651.26851193397579	Eh
Virial Ratio	2.00451757882679

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.056693475	-0.324587612	-0.267894137
y	-1.058309252	0.869700619	-0.188608634
z	2.251966748	-1.330884750	0.921081998
μ [Debye]			2.484901730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-654.21066877	Eh
Dispersion correction	-0.00170076	Eh
Final Single Point Energy	-654.21476167	Eh
CPCM Dielectric	-0.01442468	Eh
Nuclear Repulsion	993.40637187	Eh
Zero point vibrational energy	0.24033225	Eh


Total enthalpy	-653.95934644	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01988243	Eh
Rotational entropy	0.01512339	Eh
Translational entropy	0.01986879	Eh
Final entropy	0.05487462	Eh
Final Gibbs free energy	-654.01422106	Eh

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