/2-Heptanol 2-Hept_carbcat

Title:	/2-Heptanol 2-Hept_carbcat
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479344
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

22
/2-Heptanol 2-Hept_carbcat
C	-7.448948	0.617524	0.183603
C	-5.954562	0.570402	0.498497
H	-7.958699	-0.033865	0.898868
H	-7.627948	0.203290	-0.813057
C	-8.007727	2.035381	0.277502
C	-5.165472	-0.530983	0.067795
C	-3.905234	-0.946940	0.648351
H	-5.521073	-1.081406	-0.806175
H	-5.655943	0.979830	1.465525
H	-5.413609	1.228014	-0.260689
H	-7.793300	2.447975	1.269356
C	-9.512704	2.078495	0.023434
H	-7.495107	2.678922	-0.446885
H	-10.017975	1.432163	0.748378
H	-9.723774	1.660046	-0.966053
C	-10.072065	3.494821	0.115954
H	-9.899251	3.921176	1.106971
H	-11.146802	3.504060	-0.068267
H	-9.601581	4.152187	-0.619124
H	-3.510044	-0.266320	1.399344
H	-3.171137	-1.229134	-0.110144
H	-4.171824	-1.902548	1.143135

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	1.527929
C1	C5	1.526882
C1	H4	1.094058
C1	H3	1.093507
C2	H9	1.091764
C2	H10	1.140810
C2	C6	1.421695
C5	H13	1.096203
C5	C12	1.526881
C5	H11	1.095439
C6	C7	1.448539
C6	H8	1.092356
C7	H20	1.087846
C7	H22	1.108633
C7	H21	1.092633
C12	C16	1.525590
C12	H15	1.094867
C12	H14	1.094800
C16	H17	1.092592
C16	H19	1.092623
C16	H18	1.090451

Total SCF energy

	Value	Units
Total Energy	-275.67211533	Eh
Nuclear Repulsion	297.30131730	Eh
Electronic Energy	-572.97343263	Eh
One Electron Energy	-947.68608762	Eh
Two Electron Energy	374.71265498	Eh
Potential Energy	-549.78523189	Eh
Kinetic Energy	274.11311656	Eh
Virial Ratio	2.00568743

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13094	4.27291	3.14197
y	1.59947	-3.76042	-2.16095
z	0.04104	-0.05221	-0.01117
μ [Debye]			9.69282

Quadrupole moment

	NUC	ELEC	TOTAL
xx	988.01901	-999.91070	-11.89169
yy	501.91814	-523.99412	-22.07599
zz	48.06276	-78.79846	-30.73570
xy	-631.78153	618.42505	-13.35647
xz	70.91476	-70.15897	0.75579
yz	-32.64797	32.49857	-0.14940


1/3 trace	-21.567793
Anisotropy	28.352603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-275.67211533	Eh
Dispersion correction	-0.02891724	Eh
Final Single Point Energy	-275.73696117	Eh
Nuclear Repulsion	297.3013173	Eh
Zero point vibrational energy	0.20381347	Eh


Total enthalpy	-275.48754429	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01276238	Eh
Rotational entropy	0.01340037	Eh
Translational entropy	0.01885982	Eh
Final entropy	0.04502258	Eh
Final Gibbs free energy	-275.53186393	Eh

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