TS-IIa_T1_conf1_neb_ts

Title:	TS-IIa_T1_conf1_neb_ts
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/478887
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C13H14O2
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

29
TS-IIa_T1_conf1_neb_ts
C	-1.045606	-2.197044	0.583902
C	-0.625798	-0.936733	0.898272
C	0.871958	-0.784577	0.855588
C	1.236975	-1.167277	-0.556340
C	2.404884	-0.648257	-1.238950
O	3.129884	0.189632	-0.479227
C	4.296745	0.737491	-1.094509
O	2.716081	-0.929942	-2.383654
C	0.335636	-2.106833	-1.232230
C	-1.500663	0.234034	0.821753
C	-2.862024	0.126352	1.144948
C	-3.706807	1.220054	1.051425
C	-3.214987	2.454019	0.635924
C	-1.868522	2.579452	0.316858
C	-1.019440	1.485616	0.411973
H	-2.077375	-2.404605	0.326360
H	-0.435749	-3.054464	0.840235
H	1.335158	-1.505675	1.542481
H	1.244440	0.199044	1.129716
H	4.984661	-0.058576	-1.376027
H	4.023845	1.310728	-1.979387
H	4.749419	1.383646	-0.348772
H	0.651015	-3.139349	-1.345902
H	-0.293431	-1.726481	-2.031052
H	-3.250849	-0.822189	1.494333
H	-4.752151	1.113611	1.313220
H	-3.874647	3.309553	0.567756
H	-1.475301	3.533514	-0.011288
H	0.022649	1.605257	0.142594

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H17	1.082959
C1	H16	1.083493
C1	C2	1.365083
C2	C10	1.463537
C2	C3	1.506070
C3	C4	1.507726
C3	H18	1.098344
C3	H19	1.086922
C4	C9	1.466971
C4	C5	1.448913
C5	O8	1.219236
C5	O6	1.343452
O6	C7	1.428386
C7	H20	1.089130
C7	H22	1.085612
C7	H21	1.089075
C9	H24	1.085592
C9	H23	1.085576
C10	C11	1.403337
C10	C15	1.402124
C11	H25	1.083044
C11	C12	1.385131
C12	H26	1.082872
C12	C13	1.391832
C13	H27	1.082468
C13	C14	1.389426
C14	H28	1.082837
C14	C15	1.387971
C15	H29	1.082972

Solvation input


CPCM Dielectric	-0.01735297293760Eh
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	-654.09592017553939	Eh
Nuclear Repulsion	919.73306905057336	Eh
Electronic Energy	-1573.81164799249473	Eh
One Electron Energy	-2711.57517639390971	Eh
Two Electron Energy	1137.76352840141499	Eh
Potential Energy	-1305.04787173889667	Eh
Kinetic Energy	650.95195156335728	Eh
Virial Ratio	2.00482980134652

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.022660616	-0.220815649	-0.243476265
y	-0.243447694	0.432766281	0.189318587
z	1.137863225	-0.142431719	0.995431506
μ [Debye]			2.648848786

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-654.09592018	Eh
Dispersion correction	-0.00144747	Eh
Final Single Point Energy	-654.10027331	Eh
CPCM Dielectric	-0.01735297	Eh
Nuclear Repulsion	919.73306905	Eh
Zero point vibrational energy	0.23584456	Eh
<S^2>	2.044	(expected value: 2)


Total enthalpy	-653.8497201	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.0190737	Eh
Rotational entropy	0.01538427	Eh
Translational entropy	0.01986879	Eh
Final entropy	0.05536406	Eh
Final Gibbs free energy	-653.90508416	Eh

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