octhilinone_CONF213_octanol

Title:	octhilinone_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380225
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_CONF213_octanol
S	-0.968793	1.010375	-1.374065
O	-3.236750	-0.501881	1.227337
N	-1.827960	-0.203200	-0.556654
C	1.829834	-2.125704	0.759591
C	0.311801	-1.987591	0.653633
C	2.630824	-0.955207	0.186224
C	-0.207704	-2.063324	-0.778087
C	2.396334	0.369960	0.903959
C	-1.648056	-1.594496	-0.934391
C	3.165111	1.547127	0.308970
C	4.678884	1.429149	0.415994
C	-2.567846	0.234935	0.513852
C	-2.408448	1.678588	0.626146
C	-1.590843	2.194686	-0.303413
H	2.140504	-3.048608	0.259287
H	2.098796	-2.250607	1.812966
H	0.000157	-1.049858	1.120723
H	-0.162140	-2.778863	1.241203
H	2.410640	-0.830121	-0.879383
H	3.691367	-1.217463	0.238129
H	-0.158476	-3.095431	-1.134789
H	0.430601	-1.488675	-1.455363
H	2.658798	0.261395	1.962484
H	1.331295	0.617351	0.879603
H	-2.317061	-2.173270	-0.298193
H	-1.984309	-1.732846	-1.964265
H	2.879347	1.668963	-0.740829
H	2.846242	2.463056	0.814605
H	5.069832	0.583985	-0.151960
H	5.170221	2.325963	0.034973
H	4.993001	1.301452	1.454210
H	-2.902803	2.253149	1.394255
H	-1.308536	3.228837	-0.435093

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	1.713428
S1	N3	1.696789
O2	C12	1.224496
N3	C12	1.373090
N3	C9	1.452844
C4	H16	1.094322
C4	C6	1.529836
C4	H15	1.094793
C4	C5	1.527981
C5	H17	1.092995
C5	H18	1.093604
C5	C7	1.524940
C6	H20	1.093720
C6	H19	1.095283
C6	C8	1.525187
C7	H22	1.093781
C7	H21	1.093117
C7	C9	1.522775
C8	H23	1.095969
C8	H24	1.093665
C8	C10	1.526680
C9	H25	1.089631
C9	H26	1.092175
C10	C11	1.522131
C10	H27	1.094798
C10	H28	1.093741
C11	H29	1.090740
C11	H31	1.092185
C11	H30	1.091267
C12	C13	1.456761
C13	C14	1.341236
C13	H32	1.079119
C14	H33	1.080049

Solvation input


CPCM Dielectric	-0.02062266Eh
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	-958.86198691	Eh
Nuclear Repulsion	1049.98419667	Eh
Electronic Energy	-2008.84618357	Eh
One Electron Energy	-3394.26579785	Eh
Two Electron Energy	1385.41961427	Eh
Potential Energy	-1914.37285183	Eh
Kinetic Energy	955.51086493	Eh
Virial Ratio	2.00350715
Dispersion correction	-0.014958687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.37860	-23.98736	1.39123
y	-4.79611	5.63005	0.83394
z	3.93166	-5.27309	-1.34143
μ [Debye]			5.35012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86198691	Eh
Final Single Point Energy	-958.87694559
CPCM Dielectric	-0.02062266	Eh
Nuclear Repulsion	1049.98419667	Eh
Dispersion correction	-0.014958687	Eh

Report data

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