/1-Heptanol 1-Hept_TS3

Title:	/1-Heptanol 1-Hept_TS3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479379
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_TS3
C	-7.340823	0.716957	0.019246
C	-5.830185	0.737320	0.259642
H	-7.809178	-0.005474	0.697388
H	-7.543197	0.368978	-0.999270
C	-7.970333	2.091953	0.224644
C	-5.173507	-0.584624	-0.022472
H	-5.555848	-1.433628	0.779491
C	-4.125489	-1.109185	0.726633
H	-5.365727	-1.047488	-0.988972
H	-5.598063	1.061400	1.277727
H	-5.353226	1.453411	-0.418552
H	-7.757991	2.442265	1.241019
C	-9.479596	2.087632	-0.005483
H	-7.499685	2.810586	-0.455626
H	-9.945751	1.365460	0.672946
H	-9.688013	1.736835	-1.021565
C	-10.101462	3.465231	0.201915
H	-9.930513	3.823547	1.220047
H	-11.178864	3.441176	0.033246
H	-9.671839	4.197163	-0.486445
H	-3.655714	-2.044389	0.444756
H	-3.895760	-0.694043	1.701662
O	-2.179622	-0.051502	0.030647
H	-1.652585	0.556126	0.557768
H	-1.587499	-0.386497	-0.649060

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	C2	1.529782
C1	C5	1.526134
C1	H4	1.095180
C1	H3	1.095965
C2	H10	1.093346
C2	H11	1.095547
C2	C6	1.502781
C5	H12	1.095822
C5	C13	1.526713
C5	H14	1.095769
C6	C8	1.390922
C6	H9	1.088721
C6	H7	1.228876
C8	H22	1.084343
C8	H21	1.083859
C13	H16	1.094952
C13	H15	1.095034
C13	C17	1.525618
C17	H19	1.090790
C17	H18	1.092798
C17	H20	1.092767
O23	H25	0.961682
O23	H24	0.961684

Total SCF energy

	Value	Units
Total Energy	-352.16432744	Eh
Nuclear Repulsion	374.21657595	Eh
Electronic Energy	-726.38090340	Eh
One Electron Energy	-1205.46079358	Eh
Two Electron Energy	479.07989019	Eh
Potential Energy	-702.61811917	Eh
Kinetic Energy	350.45379173	Eh
Virial Ratio	2.00488092

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.50829	8.21828	3.70999
y	2.12961	-4.61621	-2.48660
z	0.52520	-0.21443	0.31076
μ [Debye]			11.37971

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1722.94967	-1727.84433	-4.89465
yy	564.18358	-589.87501	-25.69143
zz	55.56268	-90.21979	-34.65711
xy	-797.30507	784.67288	-12.63219
xz	27.87791	-26.94770	0.93021
yz	-19.59214	18.90107	-0.69107


1/3 trace	-21.74773
Anisotropy	34.381565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.16432744	Eh
Dispersion correction	-0.03168946	Eh
Final Single Point Energy	-352.21685899	Eh
Nuclear Repulsion	374.21657595	Eh
Zero point vibrational energy	0.22894223	Eh


Total enthalpy	-351.95427612	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01745631	Eh
Rotational entropy	0.01418434	Eh
Translational entropy	0.01909617	Eh
Final entropy	0.05073681	Eh
Final Gibbs free energy	-352.00051246	Eh

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