octhilinone_CONF569_octanol

Title:	octhilinone_CONF569_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380149
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_CONF569_octanol
S	-3.162295	-0.115109	0.860887
O	-1.623635	1.426510	-2.210858
N	-2.143840	0.010168	-0.488160
C	2.228994	-2.073603	0.899865
C	1.091356	-1.984354	-0.114776
C	3.048484	-0.799590	1.097066
C	0.051128	-0.919973	0.212247
C	3.714512	-0.285256	-0.174007
C	-1.135679	-1.002757	-0.737825
C	4.612437	0.931340	0.041761
C	5.855434	0.651592	0.875723
C	-2.296166	1.159778	-1.222710
C	-3.362007	1.951941	-0.624983
C	-3.887476	1.388593	0.473120
H	2.901994	-2.880993	0.594496
H	1.814310	-2.377558	1.866175
H	0.599082	-2.960965	-0.160622
H	1.490183	-1.806559	-1.117855
H	3.809774	-1.010425	1.853392
H	2.422105	-0.008546	1.522377
H	0.487686	0.080247	0.148186
H	-0.291712	-1.048906	1.244380
H	2.945811	-0.021672	-0.906483
H	4.301468	-1.091177	-0.629410
H	-1.605913	-1.987017	-0.681186
H	-0.809750	-0.869295	-1.769466
H	4.923476	1.314629	-0.933933
H	4.030979	1.733029	0.508091
H	6.458787	-0.142941	0.431146
H	6.487259	1.538343	0.948324
H	5.613012	0.348508	1.895169
H	-3.676513	2.897643	-1.039307
H	-4.681560	1.771357	1.097417

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	1.694955
S1	C14	1.713876
O2	C12	1.224696
N3	C12	1.372724
N3	C9	1.450772
C4	C6	1.527600
C4	H16	1.094581
C4	H15	1.094558
C4	C5	1.526985
C5	H18	1.094003
C5	C7	1.523786
C5	H17	1.094625
C6	H19	1.093637
C6	C8	1.524388
C6	H20	1.094984
C7	H22	1.095199
C7	C9	1.522498
C7	H21	1.093219
C8	H23	1.094029
C8	H24	1.096092
C8	C10	1.527394
C9	H26	1.090103
C9	H25	1.092289
C10	C11	1.522758
C10	H27	1.093451
C10	H28	1.094652
C11	H31	1.090825
C11	H30	1.091238
C11	H29	1.092230
C12	C13	1.456302
C13	C14	1.341383
C13	H32	1.079320
C14	H33	1.080196

Solvation input


CPCM Dielectric	-0.02057488Eh
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	-958.86354242	Eh
Nuclear Repulsion	988.87273939	Eh
Electronic Energy	-1947.73628181	Eh
One Electron Energy	-3272.17012298	Eh
Two Electron Energy	1324.43384117	Eh
Potential Energy	-1914.37280674	Eh
Kinetic Energy	955.50926432	Eh
Virial Ratio	2.00351046
Dispersion correction	-0.012462894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.03431	-35.81481	-0.78050
y	-6.16991	5.36905	-0.80086
z	4.59175	-2.83431	1.75744
μ [Debye]			5.29473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86354242	Eh
Final Single Point Energy	-958.87600532
CPCM Dielectric	-0.02057488	Eh
Nuclear Repulsion	988.87273939	Eh
Dispersion correction	-0.012462894	Eh

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