/1-Butanol 1-But_prec

Title:	/1-Butanol 1-But_prec
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479347
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H11O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

16
/1-Butanol 1-But_prec
C	-7.399963	0.713127	0.004994
C	-5.874359	0.751936	0.013159
H	-7.782299	0.099548	0.823267
H	-7.778743	0.303947	-0.934006
H	-7.807152	1.717414	0.120716
C	-5.281044	-0.657307	-0.141763
H	-5.620150	-1.296297	0.677218
C	-3.782225	-0.570204	-0.134719
H	-5.628606	-1.091072	-1.086396
H	-5.518288	1.191959	0.949063
H	-5.513621	1.391058	-0.798067
H	-3.360323	-0.020251	-0.974269
H	-3.358695	-0.249709	0.814057
O	-3.229301	-2.012055	-0.266864
H	-3.680201	-2.521878	-0.960460
H	-2.266610	-2.067706	-0.383802

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	H5	1.089856
C1	C2	1.526119
C1	H4	1.092073
C1	H3	1.091893
C2	H11	1.093936
C2	H10	1.093766
C2	C6	1.536876
C6	C8	1.501364
C6	H7	1.092717
C6	H9	1.096031
C8	H13	1.087323
C8	H12	1.088712
C8	O14	1.549878
O14	H16	0.971363
O14	H15	0.971754

Total SCF energy

	Value	Units
Total Energy	-234.15756560	Eh
Nuclear Repulsion	195.43279038	Eh
Electronic Energy	-429.59035599	Eh
One Electron Energy	-693.85390395	Eh
Two Electron Energy	264.26354796	Eh
Potential Energy	-467.24631321	Eh
Kinetic Energy	233.08874760	Eh
Virial Ratio	2.00458546

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65872	5.14639	2.48767
y	1.97264	-3.56541	-1.59277
z	-0.39114	-0.27467	-0.66580
μ [Debye]			7.69653

Quadrupole moment

	NUC	ELEC	TOTAL
xx	402.32667	-410.90790	-8.58123
yy	201.70908	-216.78842	-15.07934
zz	26.91398	-48.39158	-21.47760
xy	-222.43056	213.89437	-8.53619
xz	-26.75584	24.31837	-2.43747
yz	23.49972	-20.27805	3.22167


1/3 trace	-15.046057
Anisotropy	19.806581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-234.1575656	Eh
Dispersion correction	-0.01810646	Eh
Final Single Point Energy	-234.18586797	Eh
Nuclear Repulsion	195.43279038	Eh
Zero point vibrational energy	0.15084627	Eh


Total enthalpy	-234.01669231	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00779376	Eh
Rotational entropy	0.01239993	Eh
Translational entropy	0.01846628	Eh
Final entropy	0.03865997	Eh
Final Gibbs free energy	-234.05278478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License