octhilinone_CONF168_octanol

Title:	octhilinone_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380246
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_CONF168_octanol
S	-3.048955	0.731857	1.048548
O	-2.809682	0.004307	-2.637936
N	-2.316309	0.548634	-0.467345
C	2.161659	-1.498089	0.477884
C	1.385474	-0.356689	-0.169217
C	3.664536	-1.461895	0.216372
C	-0.118176	-0.487928	0.033045
C	4.384015	-0.273139	0.843327
C	-0.875958	0.668638	-0.601653
C	5.894693	-0.318621	0.651371
C	6.608779	0.868161	1.279481
C	-3.170722	0.197644	-1.483535
C	-4.520247	0.114279	-0.944059
C	-4.579845	0.367173	0.372217
H	1.761810	-2.448640	0.110472
H	1.981781	-1.493362	1.558802
H	1.608075	-0.330693	-1.241767
H	1.720316	0.603624	0.235063
H	3.844388	-1.469264	-0.864682
H	4.108842	-2.386036	0.600400
H	-0.337677	-0.532678	1.104961
H	-0.472860	-1.428282	-0.398711
H	4.156702	-0.239381	1.915351
H	4.001237	0.663195	0.424362
H	-0.670145	0.717640	-1.671005
H	-0.557649	1.622683	-0.174482
H	6.286818	-1.247287	1.078201
H	6.124317	-0.357706	-0.418341
H	7.688430	0.812877	1.130093
H	6.267481	1.812056	0.849006
H	6.430087	0.916219	2.355852
H	-5.371399	-0.133968	-1.559706
H	-5.453348	0.367238	1.007863

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	C14	1.712905
S1	N3	1.693597
O2	C12	1.224896
N3	C12	1.373265
N3	C9	1.451568
C4	H16	1.095793
C4	C6	1.525889
C4	H15	1.094723
C4	C5	1.524466
C5	H18	1.094423
C5	C7	1.522858
C5	H17	1.095715
C6	H19	1.095937
C6	H20	1.094953
C6	C8	1.524422
C7	H22	1.093837
C7	H21	1.095074
C7	C9	1.521420
C8	C10	1.523504
C8	H24	1.094884
C8	H23	1.096379
C9	H26	1.092702
C9	H25	1.090080
C10	C11	1.520820
C10	H27	1.094699
C10	H28	1.094778
C11	H29	1.091338
C11	H31	1.092161
C11	H30	1.092122
C12	C13	1.455748
C13	H32	1.079401
C13	C14	1.341674
C14	H33	1.080302

Solvation input


CPCM Dielectric	-0.02070663Eh
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	-958.86596793	Eh
Nuclear Repulsion	960.78882820	Eh
Electronic Energy	-1919.65479613	Eh
One Electron Energy	-3215.86402978	Eh
Two Electron Energy	1296.20923365	Eh
Potential Energy	-1914.37938563	Eh
Kinetic Energy	955.51341770	Eh
Virial Ratio	2.00350864
Dispersion correction	-0.011510012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.61531	-40.70832	-0.09301
y	-4.32514	4.58698	0.26185
z	5.67425	-3.60143	2.07281
μ [Debye]			5.31581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86596793	Eh
Final Single Point Energy	-958.87747794
CPCM Dielectric	-0.02070663	Eh
Nuclear Repulsion	960.7888282	Eh
Dispersion correction	-0.011510012	Eh

Report data

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