octhilinone_CONF241_octanol

Title:	octhilinone_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380219
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_CONF241_octanol
S	-2.276483	-0.006557	-1.520076
O	-1.150908	0.679805	2.008298
N	-1.903092	-0.342007	0.097498
C	1.198214	-1.253334	-0.711940
C	0.579739	-2.087433	0.408602
C	2.515202	-0.581243	-0.329703
C	-0.829365	-2.604383	0.103951
C	2.328290	0.652106	0.548059
C	-1.958911	-1.706110	0.592040
C	3.629201	1.295431	1.019434
C	4.516257	1.807586	-0.106674
C	-1.465116	0.737483	0.825774
C	-1.454606	1.906486	-0.042416
C	-1.856220	1.639313	-1.294167
H	0.501485	-0.483221	-1.055302
H	1.358129	-1.908175	-1.574054
H	0.564748	-1.525887	1.346945
H	1.238193	-2.941658	0.589847
H	3.041317	-0.297240	-1.245213
H	3.165060	-1.303707	0.178399
H	-0.987209	-3.569259	0.592216
H	-0.936636	-2.798437	-0.968357
H	1.727185	0.397665	1.425439
H	1.742055	1.393414	-0.007451
H	-1.935352	-1.634425	1.679099
H	-2.926827	-2.136750	0.327104
H	3.385166	2.127626	1.685785
H	4.190048	0.578804	1.628170
H	3.973529	2.497553	-0.757239
H	5.382147	2.343651	0.285595
H	4.897446	0.999247	-0.732280
H	-1.148843	2.879982	0.309930
H	-1.941332	2.327115	-2.123007

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	1.693663
S1	C14	1.713635
O2	C12	1.224915
N3	C12	1.373866
N3	C9	1.452055
C4	C5	1.527693
C4	C6	1.527177
C4	H16	1.094363
C4	H15	1.093802
C5	H18	1.093669
C5	C7	1.531543
C5	H17	1.093639
C6	C8	1.525304
C6	H20	1.096557
C6	H19	1.093441
C7	C9	1.523483
C7	H22	1.094992
C7	H21	1.092842
C8	H24	1.096267
C8	C10	1.525920
C8	H23	1.093555
C9	H25	1.089675
C9	H26	1.092018
C10	H27	1.093675
C10	C11	1.522265
C10	H28	1.094835
C11	H31	1.090917
C11	H29	1.092631
C11	H30	1.091332
C12	C13	1.456170
C13	H32	1.079506
C13	C14	1.341475
C14	H33	1.080413

Solvation input


CPCM Dielectric	-0.01943455Eh
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	-958.86057043	Eh
Nuclear Repulsion	1059.97355610	Eh
Electronic Energy	-2018.83412653	Eh
One Electron Energy	-3414.73022815	Eh
Two Electron Energy	1395.89610162	Eh
Potential Energy	-1914.36829991	Eh
Kinetic Energy	955.50772948	Eh
Virial Ratio	2.00350896
Dispersion correction	-0.015723814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.27043	-24.76417	-0.49375
y	-2.89547	2.51273	-0.38274
z	1.68480	-3.61733	-1.93253
μ [Debye]			5.16238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86057043	Eh
Final Single Point Energy	-958.87629424
CPCM Dielectric	-0.01943455	Eh
Nuclear Repulsion	1059.9735561	Eh
Dispersion correction	-0.015723814	Eh

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