octhilinone_CONF421_octanol

Title:	octhilinone_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380178
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_CONF421_octanol
S	-2.881920	0.112157	-0.964606
O	-0.648622	0.635190	2.022716
N	-1.883394	-0.310058	0.337791
C	1.666793	-1.823442	0.363900
C	0.652967	-1.585946	-0.750974
C	2.956315	-1.023942	0.185285
C	-0.680058	-2.295026	-0.540253
C	2.816733	0.448348	0.559953
C	-1.541965	-1.702131	0.567607
C	4.075200	1.275986	0.312850
C	4.393704	1.491939	-1.159752
C	-1.391654	0.752487	1.057543
C	-1.915984	1.982683	0.479378
C	-2.704207	1.774366	-0.584911
H	1.901635	-2.892088	0.393624
H	1.230258	-1.581002	1.337772
H	1.086007	-1.933999	-1.693402
H	0.479056	-0.514084	-0.888584
H	3.296559	-1.126679	-0.850506
H	3.745175	-1.464351	0.803117
H	-0.510734	-3.347170	-0.292865
H	-1.246888	-2.300048	-1.476218
H	2.549553	0.509320	1.618997
H	1.980040	0.900806	0.018386
H	-1.028790	-1.736000	1.527229
H	-2.460789	-2.280580	0.683837
H	3.958678	2.251063	0.793100
H	4.928464	0.799997	0.806087
H	5.273582	2.125301	-1.284967
H	4.595421	0.556347	-1.682526
H	3.564290	1.981449	-1.673791
H	-1.677823	2.954347	0.884273
H	-3.213209	2.512334	-1.187760

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	1.694567
S1	C14	1.714260
O2	C12	1.223689
N3	C12	1.374356
N3	C9	1.451639
C4	C6	1.527734
C4	H15	1.094549
C4	H16	1.094425
C4	C5	1.525514
C5	H17	1.094000
C5	H18	1.094564
C5	C7	1.524517
C6	C8	1.525614
C6	H19	1.095073
C6	H20	1.094521
C7	H21	1.094019
C7	H22	1.094236
C7	C9	1.523733
C8	H23	1.093927
C8	H24	1.094563
C8	C10	1.526363
C9	H25	1.088747
C9	H26	1.091948
C10	H28	1.094490
C10	H27	1.093157
C10	C11	1.522050
C11	H30	1.090557
C11	H29	1.091335
C11	H31	1.091688
C12	C13	1.456907
C13	H32	1.079255
C13	C14	1.340672
C14	H33	1.080327

Solvation input


CPCM Dielectric	-0.01889620Eh
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	-958.86236349	Eh
Nuclear Repulsion	1038.76757692	Eh
Electronic Energy	-1997.62994041	Eh
One Electron Energy	-3372.43222228	Eh
Two Electron Energy	1374.80228187	Eh
Potential Energy	-1914.38114332	Eh
Kinetic Energy	955.51877984	Eh
Virial Ratio	2.00349923
Dispersion correction	-0.014458426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79250	-27.92131	-1.12881
y	-3.99060	3.73583	-0.25478
z	-2.79573	1.14907	-1.64666
μ [Debye]			5.11567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86236349	Eh
Final Single Point Energy	-958.87682191
CPCM Dielectric	-0.0188962	Eh
Nuclear Repulsion	1038.76757692	Eh
Dispersion correction	-0.014458426	Eh

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