/1-Heptanol 1-Hept_TS6

Title:	/1-Heptanol 1-Hept_TS6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479382
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H17O
Calculation type:	Geometry optimization TS
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
/1-Heptanol 1-Hept_TS6
C	-7.464537	0.562947	-1.356910
C	-6.059403	-0.012368	-1.467676
H	-8.195992	-0.246470	-1.273903
H	-7.704361	1.114350	-2.269301
C	-7.581708	1.490619	-0.166478
C	-5.685862	-0.782896	-0.181237
H	-6.339181	-1.641251	-0.023134
C	-5.656808	0.085979	1.003778
H	-4.659058	-1.144222	-0.305611
H	-5.330090	0.785857	-1.633939
H	-5.976966	-0.703614	-2.306458
H	-7.156567	0.953195	0.736935
C	-8.995948	1.890032	0.236862
H	-6.949736	2.374737	-0.292395
H	-9.598167	0.988893	0.382027
H	-9.439022	2.425505	-0.608449
C	-9.033969	2.763929	1.485904
H	-8.624742	2.235829	2.352214
H	-10.056829	3.050303	1.730919
H	-8.456191	3.680355	1.344832
H	-6.172974	-0.154078	1.923673
H	-5.122562	1.026736	0.970185
O	-3.885813	-0.684776	1.975310
H	-3.425251	-0.142729	2.625340
H	-3.909650	-1.577562	2.336704

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	C5	1.513748
C1	H4	1.092711
C1	H3	1.094108
C1	C2	1.522386
C2	H10	1.093940
C2	C6	1.545371
C2	H11	1.090033
C5	H14	1.094033
C5	C13	1.523906
C5	H12	1.133898
C6	H7	1.090227
C6	H9	1.095606
C6	C8	1.469710
C8	H21	1.081786
C8	H22	1.082391
C13	C17	1.524876
C13	H16	1.094348
C13	H15	1.093523
C17	H18	1.094006
C17	H19	1.090085
C17	H20	1.092504
O23	H25	0.963452
O23	H24	0.963572

Total SCF energy

	Value	Units
Total Energy	-352.19398100	Eh
Nuclear Repulsion	398.68480724	Eh
Electronic Energy	-750.87878824	Eh
One Electron Energy	-1253.66023569	Eh
Two Electron Energy	502.78144746	Eh
Potential Energy	-702.61455866	Eh
Kinetic Energy	350.42057767	Eh
Virial Ratio	2.00506079

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81378	4.59686	1.78309
y	2.10206	-3.18288	-1.08083
z	1.01099	0.20590	1.21689
μ [Debye]			6.13643

Quadrupole moment

	NUC	ELEC	TOTAL
xx	772.82876	-796.04423	-23.21547
yy	403.41092	-432.92171	-29.51079
zz	404.35582	-430.76312	-26.40730
xy	-469.58625	462.11240	-7.47386
xz	116.22883	-107.18900	9.03983
yz	33.00519	-36.78789	-3.78270


1/3 trace	-26.377853
Anisotropy	22.03141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.193981	Eh
Dispersion correction	-0.03547154	Eh
Final Single Point Energy	-352.22291807	Eh
Nuclear Repulsion	398.68480724	Eh
Zero point vibrational energy	0.2319231	Eh


Total enthalpy	-351.98551117	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01473899	Eh
Rotational entropy	0.01411851	Eh
Translational entropy	0.01909617	Eh
Final entropy	0.04795366	Eh
Final Gibbs free energy	-352.03623516	Eh

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