/1-Pentanol 1-Pent_TS3

Title:	/1-Pentanol 1-Pent_TS3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479357
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H13O
Calculation type:	Geometry optimization TS
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

19
/1-Pentanol 1-Pent_TS3
C	-7.510145	0.618575	-0.037877
C	-6.011291	0.929020	-0.054655
H	-7.714999	-0.136743	0.728026
H	-7.798764	0.180045	-0.998029
C	-8.339300	1.869762	0.232997
C	-5.168412	-0.264973	-0.403090
H	-5.245106	-1.120571	0.480536
C	-3.937267	-0.546532	0.178622
H	-5.421648	-0.815414	-1.307719
H	-5.686208	1.352327	0.899554
H	-5.793297	1.677276	-0.824734
H	-8.082954	2.311325	1.198596
H	-9.402935	1.632279	0.246297
H	-8.173779	2.624399	-0.539066
H	-3.349017	-1.395488	-0.149839
H	-3.637890	-0.035326	1.086801
O	-2.346338	0.802214	-0.861906
H	-1.817773	1.482532	-0.434562
H	-1.867898	0.567252	-1.662341

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	1.095024
C1	C2	1.530758
C1	H4	1.094304
C1	C5	1.525234
C2	H10	1.093336
C2	H11	1.095641
C2	C6	1.502488
C5	H13	1.089906
C5	H12	1.092279
C5	H14	1.092225
C6	C8	1.390461
C6	H9	1.088792
C6	H7	1.232366
C8	H15	1.083813
C8	H16	1.084319
O17	H18	0.961684
O17	H19	0.961669

Total SCF energy

	Value	Units
Total Energy	-273.47484618	Eh
Nuclear Repulsion	258.80478657	Eh
Electronic Energy	-532.27963275	Eh
One Electron Energy	-871.51858920	Eh
Two Electron Energy	339.23895645	Eh
Potential Energy	-545.86438879	Eh
Kinetic Energy	272.38954261	Eh
Virial Ratio	2.00398438

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.15551	5.23953	2.08403
y	0.62746	-1.72129	-1.09384
z	0.99273	-1.00597	-0.01324
μ [Debye]			5.98258

Quadrupole moment

	NUC	ELEC	TOTAL
xx	868.91738	-876.96936	-8.05198
yy	156.04610	-178.12964	-22.08354
zz	60.32032	-84.72455	-24.40424
xy	-160.16756	158.54801	-1.61955
xz	-113.13470	110.69641	-2.43829
yz	8.16389	-8.21636	-0.05246


1/3 trace	-18.17992
Anisotropy	16.141444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-273.47484618	Eh
Dispersion correction	-0.0218863	Eh
Final Single Point Energy	-273.51114755	Eh
Nuclear Repulsion	258.80478657	Eh
Zero point vibrational energy	0.17145787	Eh


Total enthalpy	-273.31268732	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01242163	Eh
Rotational entropy	0.01330213	Eh
Translational entropy	0.01870871	Eh
Final entropy	0.04443246	Eh
Final Gibbs free energy	-273.35076136	Eh

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