/1-Heptanol 1-Hept_TS4

Title:	/1-Heptanol 1-Hept_TS4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479380
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_TS4
C	-7.442169	0.591002	-0.209524
C	-5.942983	0.494452	-0.463972
H	-7.703906	-0.063073	0.628483
H	-7.948936	0.189207	-1.090659
C	-7.899004	2.020099	0.067900
C	-5.397375	-0.977793	-0.569010
H	-6.189097	-1.704753	-0.439305
C	-4.800983	-0.437199	0.609450
H	-4.757207	-1.138264	-1.426231
H	-5.457505	1.032890	0.425144
H	-5.522452	1.077474	-1.280652
H	-7.384026	2.404550	0.956984
C	-9.409003	2.113199	0.277205
H	-7.605705	2.666171	-0.766577
H	-9.698581	1.461898	1.108372
H	-9.918448	1.727281	-0.611448
C	-9.866301	3.541767	0.555533
H	-9.392891	3.937915	1.457185
H	-10.946351	3.586223	0.699241
H	-9.612415	4.204152	-0.275420
H	-5.270729	-0.575900	1.574306
H	-3.803562	-0.018492	0.583585
O	-3.388103	-2.311563	1.650930
H	-2.841110	-2.275651	2.440270
H	-3.282549	-3.206291	1.317399

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	1.525772
C1	H4	1.093001
C1	H3	1.094795
C1	C2	1.523688
C2	H10	1.147228
C2	H11	1.087992
C2	C6	1.573603
C5	H12	1.097030
C5	C13	1.527276
C5	H14	1.095347
C6	H9	1.081847
C6	H7	1.082644
C6	C8	1.427128
C8	H21	1.082057
C8	H22	1.082050
C13	C17	1.525580
C13	H15	1.094937
C13	H16	1.094610
C17	H18	1.092715
C17	H19	1.090475
C17	H20	1.092563
O23	H25	0.960689
O23	H24	0.961014

Total SCF energy

	Value	Units
Total Energy	-352.18997781	Eh
Nuclear Repulsion	380.96616831	Eh
Electronic Energy	-733.15614613	Eh
One Electron Energy	-1218.39394441	Eh
Two Electron Energy	485.23779828	Eh
Potential Energy	-702.63723182	Eh
Kinetic Energy	350.44725400	Eh
Virial Ratio	2.00497286

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60826	6.06938	2.46111
y	3.64266	-5.28698	-1.64432
z	0.23458	-0.15582	0.07876
μ [Debye]			7.52606

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1214.57361	-1232.92907	-18.35546
yy	869.68457	-893.34145	-23.65688
zz	163.44482	-195.11996	-31.67514
xy	-942.13114	928.54868	-13.58246
xz	131.22630	-126.56221	4.66410
yz	-100.11931	96.96383	-3.15549


1/3 trace	-24.562493
Anisotropy	27.990859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.18997781	Eh
Dispersion correction	-0.03220464	Eh
Final Single Point Energy	-352.22212844	Eh
Nuclear Repulsion	380.96616831	Eh
Zero point vibrational energy	0.23020385	Eh


Total enthalpy	-351.97849319	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01791519	Eh
Rotational entropy	0.0141957	Eh
Translational entropy	0.01909617	Eh
Final entropy	0.05120706	Eh
Final Gibbs free energy	-352.02969228	Eh

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