/2-Butanol 2-But_prec

Title:	/2-Butanol 2-But_prec
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479333
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
/2-Butanol 2-But_prec
C	-7.509067	0.684387	0.006721
C	-5.980754	0.650668	0.011088
H	-7.953183	0.008522	0.748210
H	-7.916799	0.444901	-0.978173
H	-7.862901	1.678468	0.276715
C	-5.391225	-0.626290	-0.531146
C	-3.900729	-0.781009	-0.436760
H	-5.789777	-0.881277	-1.514153
H	-5.578412	0.841431	1.008866
H	-5.592642	1.439695	-0.639418
H	-3.451071	-0.033944	-1.094012
H	-3.548261	-0.603837	0.579370
H	-3.563721	-1.760283	-0.782138
O	-5.982597	-1.763042	0.393417
H	-5.762980	-2.659996	0.095869
H	-6.945253	-1.669574	0.495637

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	H4	1.092527
C1	C2	1.528691
C1	H5	1.089170
C1	H3	1.097196
C2	H10	1.093779
C2	H9	1.092626
C2	C6	1.507376
C6	C7	1.501474
C6	H8	1.090947
C6	O14	1.580108
C7	H12	1.090020
C7	H13	1.091713
C7	H11	1.091915
O14	H15	0.970203
O14	H16	0.972570

Total SCF energy

	Value	Units
Total Energy	-234.16601008	Eh
Nuclear Repulsion	203.93753241	Eh
Electronic Energy	-438.10354249	Eh
One Electron Energy	-710.41068335	Eh
Two Electron Energy	272.30714086	Eh
Potential Energy	-467.22463501	Eh
Kinetic Energy	233.05862493	Eh
Virial Ratio	2.00475153

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42376	0.18308	-0.24068
y	1.41814	-2.70533	-1.28719
z	-0.73198	0.58135	-0.15062
μ [Debye]			3.35043

Quadrupole moment

	NUC	ELEC	TOTAL
xx	253.48742	-270.90725	-17.41983
yy	174.37487	-187.93375	-13.55888
zz	40.53248	-62.68498	-22.15249
xy	-81.18051	81.35678	0.17627
xz	-37.34649	35.69866	-1.64783
yz	-6.99540	6.59248	-0.40292


1/3 trace	-17.7104
Anisotropy	8.018968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-234.16601008	Eh
Dispersion correction	-0.01906142	Eh
Final Single Point Energy	-234.19843389	Eh
Nuclear Repulsion	203.93753241	Eh
Zero point vibrational energy	0.14979854	Eh


Total enthalpy	-234.02618117	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00718341	Eh
Rotational entropy	0.01235203	Eh
Translational entropy	0.01846628	Eh
Final entropy	0.03800171	Eh
Final Gibbs free energy	-234.06326275	Eh

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