octhilinone_CONF26_octanol

Title:	octhilinone_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380214
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_CONF26_octanol
S	-2.814647	0.122162	-1.248072
O	-0.973378	0.592320	2.005710
N	-1.977555	-0.325754	0.157425
C	1.526582	-1.549521	0.560768
C	0.689893	-1.476685	-0.711771
C	2.870668	-0.833256	0.460856
C	-0.620930	-2.251525	-0.639492
C	2.753920	0.676860	0.271813
C	-1.628554	-1.719494	0.372837
C	4.074471	1.424130	0.437276
C	5.129990	1.054772	-0.595437
C	-1.590909	0.721945	0.955881
C	-2.046028	1.962879	0.343934
C	-2.699582	1.774534	-0.812110
H	1.702418	-2.602615	0.805998
H	0.969528	-1.128470	1.402164
H	1.275953	-1.877914	-1.544759
H	0.482339	-0.434373	-0.972365
H	3.454746	-1.272442	-0.354323
H	3.436658	-1.029751	1.377922
H	-0.423654	-3.295270	-0.377473
H	-1.083204	-2.277372	-1.631001
H	2.029648	1.067626	0.995022
H	2.342146	0.902279	-0.717341
H	-1.243760	-1.785670	1.389196
H	-2.539864	-2.320677	0.343297
H	3.881752	2.499269	0.378910
H	4.469458	1.243620	1.442359
H	6.029605	1.660611	-0.473754
H	5.434810	0.009920	-0.518073
H	4.763275	1.215382	-1.611923
H	-1.863302	2.925933	0.795573
H	-3.136897	2.525195	-1.453875

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	1.696105
S1	C14	1.712786
O2	C12	1.224862
N3	C12	1.372844
N3	C9	1.452830
C4	H16	1.093408
C4	C6	1.526298
C4	H15	1.095474
C4	C5	1.524700
C5	H18	1.094259
C5	C7	1.524421
C5	H17	1.094678
C6	H20	1.095429
C6	H19	1.094782
C6	C8	1.526374
C7	H21	1.094064
C7	H22	1.094283
C7	C9	1.524196
C8	H24	1.094896
C8	C10	1.526318
C8	H23	1.095582
C9	H25	1.088775
C9	H26	1.092144
C10	H27	1.093833
C10	H28	1.094893
C10	C11	1.522183
C11	H29	1.091400
C11	H31	1.092483
C11	H30	1.091154
C12	C13	1.456547
C13	H32	1.079277
C13	C14	1.341285
C14	H33	1.080092

Solvation input


CPCM Dielectric	-0.01886300Eh
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	-958.86312900	Eh
Nuclear Repulsion	1035.55840657	Eh
Electronic Energy	-1994.42153557	Eh
One Electron Energy	-3365.96686703	Eh
Two Electron Energy	1371.54533145	Eh
Potential Energy	-1914.37283150	Eh
Kinetic Energy	955.50970251	Eh
Virial Ratio	2.00350957
Dispersion correction	-0.014380718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32470	-29.24936	-0.92466
y	-3.91238	3.70358	-0.20880
z	-0.72096	-1.10407	-1.82503
μ [Debye]			5.22728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.863129	Eh
Final Single Point Energy	-958.87750971
CPCM Dielectric	-0.018863	Eh
Nuclear Repulsion	1035.55840657	Eh
Dispersion correction	-0.014380718	Eh

Report data

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