/1-Butanol 1-But_W2clust

Title:	/1-Butanol 1-But_W2clust
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479353
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H15O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

22
/1-Butanol 1-But_W2clust
C	-7.423399	1.054608	0.030879
C	-5.924045	0.833484	-0.145381
H	-7.747214	0.772815	1.035511
H	-7.995348	0.461975	-0.686913
H	-7.682041	2.102776	-0.121060
C	-5.534360	-0.632408	0.062105
H	-5.824111	-0.950107	1.068937
C	-4.046150	-0.820904	-0.121079
H	-6.075122	-1.260538	-0.653215
H	-5.371541	1.458467	0.562865
H	-5.618234	1.150587	-1.147100
H	-3.708674	-0.571754	-1.125491
H	-3.456212	-0.262956	0.603801
O	-3.636508	-2.232789	0.070991
H	-3.789645	-2.560740	1.013792
H	-4.020320	-2.850626	-0.629499
O	-4.515338	-3.710449	-1.821448
H	-3.914787	-4.130953	-2.443300
H	-5.373684	-4.128948	-1.926538
O	-3.908458	-2.948955	2.510156
H	-4.689161	-3.263372	2.973429
H	-3.145909	-3.173546	3.050778

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	1.092497
C1	H5	1.090246
C1	C2	1.525787
C1	H4	1.092504
C2	H11	1.094311
C2	H10	1.094293
C2	C6	1.530929
C6	H9	1.094830
C6	H7	1.094805
C6	C8	1.511243
C8	O14	1.482605
C8	H12	1.088489
C8	H13	1.088478
O14	H15	1.009889
O14	H16	1.009812
O17	H18	0.961345
O17	H19	0.960699
O20	H21	0.960717
O20	H22	0.961350

Total SCF energy

	Value	Units
Total Energy	-387.18202871	Eh
Nuclear Repulsion	349.17839517	Eh
Electronic Energy	-736.36042388	Eh
One Electron Energy	-1208.87782894	Eh
Two Electron Energy	472.51740507	Eh
Potential Energy	-772.64335374	Eh
Kinetic Energy	385.46132504	Eh
Virial Ratio	2.00446401

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22756	5.08282	0.85526
y	3.33212	-5.63860	-2.30648
z	0.00910	0.27125	0.28034
μ [Debye]			6.29315

Quadrupole moment

	NUC	ELEC	TOTAL
xx	397.06173	-424.19496	-27.13323
yy	718.99254	-734.70227	-15.70973
zz	400.61709	-415.05002	-14.43294
xy	-388.76114	384.85989	-3.90125
xz	69.37539	-66.86138	2.51401
yz	1.04151	-0.17768	0.86382


1/3 trace	-19.091967
Anisotropy	14.614052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-387.18202871	Eh
Dispersion correction	-0.0229827	Eh
Final Single Point Energy	-387.21740427	Eh
Nuclear Repulsion	349.17839517	Eh
Zero point vibrational energy	0.19948939	Eh


Total enthalpy	-386.99257245	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02023786	Eh
Rotational entropy	0.01413114	Eh
Translational entropy	0.0190211	Eh
Final entropy	0.05339009	Eh
Final Gibbs free energy	-387.03780311	Eh

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