/1-Heptanol 1-Hept_DC5

Title:	/1-Heptanol 1-Hept_DC5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479378
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H17O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
/1-Heptanol 1-Hept_DC5
C	-8.172763	-0.580901	0.764235
C	-6.881386	-0.279662	0.010662
H	-8.525081	0.297193	1.309742
H	-8.018278	-1.382515	1.486342
H	-8.963540	-0.893949	0.079091
H	-6.094108	-0.006023	0.720220
C	-7.065782	0.863084	-0.992002
H	-6.535331	-1.170853	-0.520613
H	-7.406361	1.788545	-0.520662
H	-7.855785	0.585383	-1.713165
C	-5.925198	1.108985	-1.887488
C	-5.505683	2.392463	-2.316477
H	-5.366563	0.251590	-2.268806
H	-6.188501	3.219765	-2.157836
H	-4.942696	2.444272	-3.241250
C	-4.473436	2.244773	-1.074915
H	-4.798704	2.992953	-0.354305
C	-3.035346	2.358737	-1.559371
H	-4.569524	1.287194	-0.524938
H	-2.873942	3.318907	-2.049161
H	-2.803668	1.556427	-2.260644
H	-2.356429	2.279923	-0.709748
O	-3.730495	-0.842919	-2.998924
H	-3.235840	-1.520381	-2.530070
H	-3.609650	-1.050992	-3.929417

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	1.092133
C1	H4	1.089903
C1	C2	1.525212
C1	H5	1.092131
C2	H6	1.094604
C2	H8	1.093722
C2	C7	1.531406
C7	H10	1.105124
C7	H9	1.092993
C7	C11	1.470814
C11	C12	1.416806
C11	H13	1.092063
C12	C16	1.621364
C12	H15	1.083902
C12	H14	1.084360
C16	C18	1.521771
C16	H17	1.088509
C16	H19	1.108452
C18	H22	1.090412
C18	H20	1.089895
C18	H21	1.090486
O23	H25	0.961101
O23	H24	0.960970

Total SCF energy

	Value	Units
Total Energy	-352.20180560	Eh
Nuclear Repulsion	398.23736112	Eh
Electronic Energy	-750.43916671	Eh
One Electron Energy	-1252.45909200	Eh
Two Electron Energy	502.01992528	Eh
Potential Energy	-702.65772516	Eh
Kinetic Energy	350.45591956	Eh
Virial Ratio	2.00498176

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15825	0.63206	0.47381
y	-0.22793	0.46155	0.23362
z	2.66652	-3.37298	-0.70647
μ [Debye]			2.24222

Quadrupole moment

	NUC	ELEC	TOTAL
xx	753.06961	-779.42122	-26.35161
yy	457.56466	-484.07158	-26.50691
zz	384.40216	-413.87274	-29.47058
xy	207.69635	-209.00295	-1.30660
xz	-370.26582	365.65948	-4.60634
yz	-81.48857	83.02125	1.53269


1/3 trace	-27.443033
Anisotropy	9.224524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-352.2018056	Eh
Dispersion correction	-0.03299895	Eh
Final Single Point Energy	-352.24102641	Eh
Nuclear Repulsion	398.23736112	Eh
Zero point vibrational energy	0.23041602	Eh


Total enthalpy	-351.99142975	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01944393	Eh
Rotational entropy	0.01416279	Eh
Translational entropy	0.01909617	Eh
Final entropy	0.05270288	Eh
Final Gibbs free energy	-352.03980463	Eh

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