/2-Heptanol 2-Hept_W2clust

Title:	/2-Heptanol 2-Hept_W2clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479346
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H21O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

31
/2-Heptanol 2-Hept_W2clust
C	-7.544917	0.657685	0.303030
C	-6.027146	0.500431	0.363834
H	-7.997917	0.207280	1.193768
H	-7.933769	0.123822	-0.573438
C	-7.978735	2.119803	0.231454
C	-5.526131	-0.924111	0.255942
C	-4.026457	-1.059312	0.383216
H	-5.895741	-1.404639	-0.652665
H	-5.635352	0.946138	1.282604
H	-5.572645	1.045100	-0.469218
H	-7.567117	2.661923	1.089615
C	-9.496087	2.284756	0.206806
H	-7.546552	2.581897	-0.662432
H	-9.923243	1.822694	1.104260
H	-9.904344	1.737942	-0.650625
C	-9.925070	3.747103	0.132330
H	-9.552382	4.308111	0.992701
H	-11.011857	3.841525	0.117038
H	-9.535197	4.223257	-0.770449
H	-3.679870	-0.645788	1.331914
H	-3.557834	-0.496261	-0.424201
H	-3.699727	-2.096636	0.300146
O	-6.138537	-1.707773	1.387377
H	-5.616999	-2.528444	1.640016
H	-7.097284	-1.968128	1.202818
O	-4.964012	-3.862891	2.200327
H	-4.653082	-4.622019	1.700195
H	-4.552329	-3.909646	3.067693
O	-8.534913	-2.450196	0.807980
H	-8.975235	-3.216525	1.185703
H	-9.216260	-1.800065	0.614303

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	1.527107
C1	C5	1.526797
C1	H4	1.097457
C1	H3	1.096124
C2	H9	1.093753
C2	C6	1.513928
C2	H10	1.094171
C5	C12	1.526491
C5	H11	1.095337
C5	H13	1.095146
C6	H8	1.092284
C6	C7	1.511125
C6	O23	1.506424
C7	H20	1.091399
C7	H21	1.090209
C7	H22	1.090731
C12	C16	1.525789
C12	H15	1.095841
C12	H14	1.096078
C16	H17	1.092641
C16	H19	1.092581
C16	H18	1.090988
O23	H24	1.004654
O23	H25	1.010467
O26	H27	0.960773
O26	H28	0.961245
O29	H30	0.961155
O29	H31	0.961465

Total SCF energy

	Value	Units
Total Energy	-505.22925653	Eh
Nuclear Repulsion	598.32043092	Eh
Electronic Energy	-1103.54968746	Eh
One Electron Energy	-1860.71188318	Eh
Two Electron Energy	757.16219573	Eh
Potential Energy	-1008.07079476	Eh
Kinetic Energy	502.84153823	Eh
Virial Ratio	2.00474845

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14670	3.30081	1.15412
y	5.73393	-9.21116	-3.47723
z	-1.70094	2.50963	0.80869
μ [Debye]			9.53668

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1198.43076	-1225.96247	-27.53171
yy	1734.91023	-1752.94055	-18.03032
zz	184.85204	-227.24491	-42.39287
xy	-918.14473	908.44648	-9.69825
xz	179.11020	-175.54510	3.56510
yz	-391.64704	382.09038	-9.55666


1/3 trace	-29.3183
Anisotropy	32.351497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-505.22925653	Eh
Dispersion correction	-0.03956292	Eh
Final Single Point Energy	-505.28300261	Eh
Nuclear Repulsion	598.32043092	Eh
Zero point vibrational energy	0.28535179	Eh


Total enthalpy	-504.96559564	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02693128	Eh
Rotational entropy	0.0149619	Eh
Translational entropy	0.01947578	Eh
Final entropy	0.06136895	Eh
Final Gibbs free energy	-505.02113094	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License