/1-Hexanol 1-Hex_TS3

Title:	/1-Hexanol 1-Hex_TS3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479367
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C6H15O
Calculation type:	Geometry optimization TS
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

22
/1-Hexanol 1-Hex_TS3
C	-7.275657	0.719489	-0.074017
C	-5.771962	0.836936	-0.330589
H	-7.448058	0.106626	0.818160
H	-7.749321	0.195801	-0.911208
C	-7.932802	2.085237	0.112236
C	-5.116827	-0.488814	-0.597531
H	-5.162510	-1.199913	0.404673
C	-3.850753	-0.837792	-0.139431
H	-5.549745	-1.119311	-1.372354
H	-3.406749	-1.789860	-0.406176
H	-3.376273	-0.251333	0.639487
H	-5.269763	1.342582	0.498586
H	-5.591093	1.440125	-1.227045
H	-7.447622	2.608964	0.942238
C	-9.430770	1.971826	0.377509
H	-7.758541	2.691467	-0.782510
H	-9.627173	1.393794	1.283664
H	-9.940718	1.478123	-0.453091
H	-9.880457	2.956763	0.506662
O	-2.298143	0.154410	-1.555239
H	-1.932406	-0.259571	-2.342433
H	-1.672736	0.842310	-1.309258

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H3	1.096040
C1	C2	1.529942
C1	H4	1.095215
C1	C5	1.527022
C2	H13	1.095529
C2	H12	1.093349
C2	C6	1.502689
C5	C15	1.525497
C5	H16	1.094738
C5	H14	1.094803
C6	H9	1.088713
C6	C8	1.390893
C6	H7	1.229700
C8	H10	1.083848
C8	H11	1.084333
C15	H18	1.092559
C15	H19	1.090413
C15	H17	1.092617
O20	H21	0.961675
O20	H22	0.961690

Total SCF energy

	Value	Units
Total Energy	-312.81538309	Eh
Nuclear Repulsion	309.35216195	Eh
Electronic Energy	-622.16754504	Eh
One Electron Energy	-1024.48439753	Eh
Two Electron Energy	402.31685248	Eh
Potential Energy	-624.12865434	Eh
Kinetic Energy	311.31327125	Eh
Virial Ratio	2.00482508

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94213	6.88622	2.94409
y	0.99040	-2.65123	-1.66083
z	1.47239	-1.78195	-0.30956
μ [Debye]			8.62784

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1245.66721	-1253.57667	-7.90947
yy	273.01158	-297.76976	-24.75818
zz	118.20897	-146.58280	-28.37383
xy	-416.94654	409.99870	-6.94784
xz	-274.43297	269.32136	-5.11161
yz	71.59528	-70.66037	0.93491


1/3 trace	-20.34716
Anisotropy	24.159807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-312.81538309	Eh
Dispersion correction	-0.02679749	Eh
Final Single Point Energy	-312.86416277	Eh
Nuclear Repulsion	309.35216195	Eh
Zero point vibrational energy	0.20022228	Eh


Total enthalpy	-312.63107136	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0149356	Eh
Rotational entropy	0.01374196	Eh
Translational entropy	0.01891565	Eh
Final entropy	0.04759322	Eh
Final Gibbs free energy	-312.67479035	Eh

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