octhilinone_CONF133_octanol

Title:	octhilinone_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380257
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_CONF133_octanol
S	-3.035927	-0.946268	0.263211
O	-1.792692	2.217733	-1.360471
N	-2.036161	0.039897	-0.687260
C	1.648258	-0.311405	1.718159
C	0.697951	0.162018	0.619893
C	2.935152	-0.981841	1.242137
C	0.206582	-0.958549	-0.286627
C	3.825035	-0.094117	0.380479
C	-0.841893	-0.515469	-1.298423
C	5.158794	-0.746074	0.035199
C	6.049576	0.141396	-0.820891
C	-2.406845	1.360835	-0.737475
C	-3.617242	1.531301	0.055091
C	-4.038433	0.394573	0.629017
H	1.109901	-1.006898	2.370198
H	1.908958	0.546645	2.345667
H	1.171164	0.939795	0.013066
H	-0.158019	0.642059	1.103723
H	2.702287	-1.903086	0.698161
H	3.500001	-1.297812	2.125290
H	-0.185164	-1.783692	0.318164
H	1.035988	-1.378634	-0.861567
H	4.009637	0.850922	0.903995
H	3.308272	0.170341	-0.548036
H	-1.127536	-1.351808	-1.939998
H	-0.441962	0.261985	-1.948791
H	5.684943	-1.006154	0.959045
H	4.976976	-1.691323	-0.485971
H	6.279647	1.080670	-0.313796
H	6.998025	-0.346206	-1.051742
H	5.570218	0.390592	-1.769734
H	-4.104958	2.488269	0.160446
H	-4.901798	0.254676	1.262830

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	1.695715
S1	C14	1.713676
O2	C12	1.224574
N3	C9	1.451974
N3	C12	1.372882
C4	H15	1.094849
C4	C6	1.527147
C4	H16	1.094523
C4	C5	1.527547
C5	C7	1.522791
C5	H18	1.094173
C5	H17	1.094124
C6	C8	1.523942
C6	H20	1.094921
C6	H19	1.094910
C7	H21	1.095490
C7	C9	1.522942
C7	H22	1.093134
C8	H23	1.096014
C8	H24	1.095044
C8	C10	1.524198
C9	H25	1.092096
C9	H26	1.089660
C10	H27	1.094516
C10	H28	1.094610
C10	C11	1.521179
C11	H29	1.091931
C11	H31	1.091873
C11	H30	1.091148
C12	C13	1.456805
C13	C14	1.341247
C13	H32	1.079238
C14	H33	1.080134

Solvation input


CPCM Dielectric	-0.02076426Eh
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	-958.86485607	Eh
Nuclear Repulsion	1000.01154529	Eh
Electronic Energy	-1958.87640136	Eh
One Electron Energy	-3294.47598373	Eh
Two Electron Energy	1335.59958237	Eh
Potential Energy	-1914.37428099	Eh
Kinetic Energy	955.50942492	Eh
Virial Ratio	2.00351167
Dispersion correction	-0.013058052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.19449	-35.81730	-0.62281
y	-3.93372	2.19632	-1.73740
z	3.19731	-2.15655	1.04076
μ [Debye]			5.38575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86485607	Eh
Final Single Point Energy	-958.87791412
CPCM Dielectric	-0.02076426	Eh
Nuclear Repulsion	1000.01154529	Eh
Dispersion correction	-0.013058052	Eh

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