octhilinone_CONF104_octanol

Title:	octhilinone_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380273
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF104_octanol
S	-1.481627	0.604490	1.160804
O	-1.829188	0.166894	-2.563637
N	-1.718595	-0.211804	-0.304239
C	1.972418	-2.137491	-0.169658
C	0.605296	-2.148738	-0.850892
C	2.225915	-0.932157	0.737707
C	-0.562493	-2.357806	0.116197
C	2.213180	0.408865	0.010848
C	-1.846672	-1.659400	-0.310835
C	2.408483	1.617484	0.921891
C	3.753380	1.656490	1.634282
C	-1.685342	0.588190	-1.422520
C	-1.458601	1.963343	-1.000369
C	-1.329124	2.094590	0.328285
H	2.752222	-2.170661	-0.937132
H	2.090888	-3.055462	0.415570
H	0.585246	-2.937253	-1.607599
H	0.477337	-1.217746	-1.408261
H	3.193763	-1.075881	1.226197
H	1.488260	-0.906576	1.547562
H	-0.297570	-2.021975	1.123728
H	-0.779768	-3.423843	0.217559
H	1.263354	0.534741	-0.516673
H	2.987838	0.409128	-0.765207
H	-2.676450	-1.946802	0.338099
H	-2.126696	-1.941234	-1.325602
H	2.295532	2.526709	0.324278
H	1.601894	1.644507	1.661623
H	3.874573	0.828046	2.333992
H	4.581446	1.608663	0.922896
H	3.869858	2.578306	2.207236
H	-1.397181	2.777431	-1.707122
H	-1.153309	2.999609	0.892255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N3	1.693765
S1	C14	1.713693
O2	C12	1.224880
N3	C12	1.375372
N3	C9	1.453266
C4	C5	1.527491
C4	H16	1.095079
C4	H15	1.094628
C4	C6	1.529837
C5	C7	1.530589
C5	H18	1.092602
C5	H17	1.093052
C6	H19	1.093622
C6	H20	1.095744
C6	C8	1.525394
C7	H22	1.092665
C7	H21	1.094571
C7	C9	1.522906
C8	H23	1.093752
C8	H24	1.096520
C8	C10	1.526074
C9	H26	1.089769
C9	H25	1.091901
C10	C11	1.522423
C10	H27	1.093887
C10	H28	1.094769
C11	H31	1.091599
C11	H29	1.091147
C11	H30	1.092726
C12	C13	1.456252
C13	C14	1.341384
C13	H32	1.079820
C14	H33	1.080756

Solvation input


CPCM Dielectric	-0.02025872Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86055224	Eh
Nuclear Repulsion	1076.13511920	Eh
Electronic Energy	-2034.99567144	Eh
One Electron Energy	-3446.62848719	Eh
Two Electron Energy	1411.63281575	Eh
Potential Energy	-1914.36135507	Eh
Kinetic Energy	955.50080283	Eh
Virial Ratio	2.00351622
Dispersion correction	-0.016627324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.43888	-21.09846	0.34042
y	-4.79138	5.03043	0.23905
z	4.82679	-2.78059	2.04620
μ [Debye]			5.30741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86055224	Eh
Final Single Point Energy	-958.87717956
CPCM Dielectric	-0.02025872	Eh
Nuclear Repulsion	1076.1351192	Eh
Dispersion correction	-0.016627324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License