/1-Heptanol 1-Hept_W1clust

Title:	/1-Heptanol 1-Hept_W1clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479387
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H19O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

28
/1-Heptanol 1-Hept_W1clust
C	-7.488337	0.624427	0.089579
C	-6.011235	0.472404	0.445342
H	-8.083291	-0.052771	0.712505
H	-7.645635	0.310808	-0.948181
C	-7.990306	2.053926	0.270829
C	-5.520525	-0.966413	0.256185
H	-6.115093	-1.636576	0.888493
C	-4.064333	-1.076094	0.627144
H	-5.657926	-1.275994	-0.783007
H	-5.852426	0.781741	1.483802
H	-5.414353	1.145286	-0.179039
H	-7.828083	2.368028	1.308323
C	-9.467619	2.212633	-0.079720
H	-7.394873	2.730672	-0.352629
H	-10.060196	1.533266	0.542107
H	-9.627246	1.899178	-1.116773
C	-9.961685	3.644012	0.107166
H	-9.837528	3.969121	1.143255
H	-11.018945	3.735439	-0.146778
H	-9.404322	4.337035	-0.528134
H	-3.868338	-0.836640	1.672072
H	-3.411469	-0.501720	-0.026153
O	-3.612551	-2.495507	0.412628
H	-2.636453	-2.693121	0.707891
H	-4.240694	-3.131822	0.781366
O	-1.231446	-2.885788	1.028059
H	-0.860890	-3.036944	1.902502
H	-0.595491	-3.199447	0.377703

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	1.526928
C1	C5	1.525874
C1	H4	1.095466
C1	H3	1.095721
C2	H11	1.094938
C2	C6	1.531917
C2	H10	1.095130
C5	C13	1.526606
C5	H12	1.096070
C5	H14	1.096004
C6	H9	1.092996
C6	C8	1.506697
C6	H7	1.096560
C8	H21	1.089783
C8	H22	1.087628
C8	O23	1.504944
C13	C17	1.525737
C13	H16	1.095086
C13	H15	1.095151
C17	H18	1.092974
C17	H20	1.092950
C17	H19	1.091167
O23	H25	0.967175
O23	H24	1.038749
O26	H27	0.961671
O26	H28	0.962177

Total SCF energy

	Value	Units
Total Energy	-428.72892961	Eh
Nuclear Repulsion	463.46657024	Eh
Electronic Energy	-892.19549985	Eh
One Electron Energy	-1487.64549055	Eh
Two Electron Energy	595.44999070	Eh
Potential Energy	-855.39708383	Eh
Kinetic Energy	426.66815422	Eh
Virial Ratio	2.00482993

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.99524	10.95145	4.95621
y	5.43178	-9.47748	-4.04571
z	0.24497	0.68571	0.93069
μ [Debye]			16.43306

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2250.21291	-2247.05919	3.15372
yy	1350.32773	-1367.49923	-17.17150
zz	74.75142	-114.23119	-39.47977
xy	-1629.80374	1598.18832	-31.61543
xz	238.88808	-231.90448	6.98359
yz	-154.50355	148.42809	-6.07545


1/3 trace	-17.832517
Anisotropy	67.969442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-428.72892961	Eh
Dispersion correction	-0.03489109	Eh
Final Single Point Energy	-428.76392602	Eh
Nuclear Repulsion	463.46657024	Eh
Zero point vibrational energy	0.2610003	Eh


Total enthalpy	-428.48754182	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02128521	Eh
Rotational entropy	0.01447479	Eh
Translational entropy	0.01929865	Eh
Final entropy	0.05505865	Eh
Final Gibbs free energy	-428.54259104	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License