octhilinone_CONF596_octanol

Title:	octhilinone_CONF596_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380145
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_CONF596_octanol
S	-1.795758	0.737867	-1.612969
O	-2.305274	-0.095068	2.018693
N	-1.920251	-0.229762	-0.230303
C	2.266601	-1.794088	-0.308172
C	0.844536	-1.510605	-0.784856
C	2.645420	-1.125753	1.013917
C	-0.235501	-2.013092	0.164044
C	2.428486	0.385857	1.059642
C	-1.651071	-1.659778	-0.270058
C	3.164243	1.183542	-0.013944
C	4.678741	1.051744	0.050585
C	-2.188533	0.453502	0.928844
C	-2.307011	1.869545	0.617046
C	-2.116541	2.139876	-0.684226
H	2.963740	-1.479910	-1.090865
H	2.406620	-2.875171	-0.207507
H	0.699159	-1.973758	-1.766139
H	0.731265	-0.435211	-0.948503
H	3.692927	-1.354754	1.230854
H	2.079230	-1.579627	1.832524
H	-0.077051	-1.631731	1.175535
H	-0.177449	-3.103297	0.239404
H	2.738474	0.750312	2.044494
H	1.357681	0.605904	0.993681
H	-2.380851	-2.146057	0.377812
H	-1.849289	-2.017919	-1.282065
H	2.815577	0.889924	-1.008823
H	2.892990	2.237789	0.091833
H	5.013984	0.033531	-0.154596
H	5.163276	1.701728	-0.680041
H	5.059356	1.328683	1.036531
H	-2.522984	2.609434	1.372808
H	-2.150139	3.102898	-1.173284

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	1.692209
S1	C14	1.712044
O2	C12	1.225695
N3	C12	1.372023
N3	C9	1.455673
C4	C5	1.526388
C4	C6	1.529083
C4	H15	1.094221
C4	H16	1.094751
C5	C7	1.522952
C5	H17	1.094788
C5	H18	1.093656
C6	C8	1.527781
C6	H19	1.093972
C6	H20	1.093933
C7	H22	1.094347
C7	H21	1.092546
C7	C9	1.522207
C8	H24	1.095169
C8	H23	1.094922
C8	C10	1.526508
C9	H26	1.091656
C9	H25	1.090313
C10	C11	1.521591
C10	H27	1.094333
C10	H28	1.093711
C11	H31	1.092544
C11	H30	1.091360
C11	H29	1.091442
C12	C13	1.454796
C13	H32	1.079470
C13	C14	1.342634
C14	H33	1.080610

Solvation input


CPCM Dielectric	-0.02058721Eh
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	-958.86165619	Eh
Nuclear Repulsion	1048.31020269	Eh
Electronic Energy	-2007.17185888	Eh
One Electron Energy	-3391.14198708	Eh
Two Electron Energy	1383.97012820	Eh
Potential Energy	-1914.37167293	Eh
Kinetic Energy	955.51001674	Eh
Virial Ratio	2.00350770
Dispersion correction	-0.014996158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.89092	-26.46554	0.42538
y	-5.13942	5.64575	0.50633
z	1.96722	-3.95503	-1.98781
μ [Debye]			5.32487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86165619	Eh
Final Single Point Energy	-958.87665235
CPCM Dielectric	-0.02058721	Eh
Nuclear Repulsion	1048.31020269	Eh
Dispersion correction	-0.014996158	Eh

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