octhilinone_CONF48_octanol

Title:	octhilinone_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380170
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_CONF48_octanol
S	-1.747197	1.254933	-1.247187
O	-3.467782	-1.237579	0.992975
N	-2.188387	-0.266136	-0.644071
C	1.823030	-1.497747	0.773511
C	0.316101	-1.508021	0.527688
C	2.505587	-0.188729	0.391194
C	-0.067706	-1.517664	-0.945938
C	3.990807	-0.164742	0.729821
C	-1.570322	-1.464805	-1.183659
C	4.671037	1.147986	0.361950
C	6.152055	1.169199	0.708061
C	-3.055694	-0.235999	0.420706
C	-3.378330	1.153562	0.714143
C	-2.748174	2.023761	-0.088809
H	2.290785	-2.328966	0.234091
H	2.003618	-1.690112	1.835689
H	-0.124678	-0.638280	1.026249
H	-0.123827	-2.386481	1.009335
H	2.003362	0.638518	0.905657
H	2.383009	0.004443	-0.679239
H	0.302529	-2.432690	-1.416948
H	0.414900	-0.693723	-1.480211
H	4.495626	-0.990495	0.215801
H	4.122195	-0.351608	1.801574
H	-2.065375	-2.307468	-0.701394
H	-1.792437	-1.533336	-2.250621
H	4.544826	1.334344	-0.709288
H	4.165358	1.973427	0.873060
H	6.694880	0.378814	0.185215
H	6.614963	2.118879	0.434531
H	6.313295	1.023672	1.778377
H	-4.054307	1.430807	1.508915
H	-2.813562	3.102153	-0.077129

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	1.694712
S1	C14	1.713152
O2	C12	1.224937
N3	C12	1.373637
N3	C9	1.452573
C4	H16	1.094458
C4	C6	1.524985
C4	H15	1.095762
C4	C5	1.526882
C5	H17	1.095125
C5	H18	1.094172
C5	C7	1.522818
C6	C8	1.523523
C6	H20	1.094608
C6	H19	1.096011
C7	H22	1.094182
C7	H21	1.093708
C7	C9	1.522222
C8	H24	1.095827
C8	H23	1.095868
C8	C10	1.523580
C9	H25	1.089834
C9	H26	1.091989
C10	C11	1.521071
C10	H27	1.094628
C10	H28	1.094668
C11	H29	1.092124
C11	H31	1.092132
C11	H30	1.091327
C12	C13	1.456392
C13	H32	1.079570
C13	C14	1.341296
C14	H33	1.080436

Solvation input


CPCM Dielectric	-0.02081868Eh
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	-958.86562398	Eh
Nuclear Repulsion	1000.35862251	Eh
Electronic Energy	-1959.22424649	Eh
One Electron Energy	-3295.09183299	Eh
Two Electron Energy	1335.86758650	Eh
Potential Energy	-1914.37668910	Eh
Kinetic Energy	955.51106512	Eh
Virial Ratio	2.00351075
Dispersion correction	-0.012759103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.40380	-32.34275	1.06105
y	-3.22395	4.62925	1.40530
z	4.23467	-5.38420	-1.14954
μ [Debye]			5.34511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86562398	Eh
Final Single Point Energy	-958.87838308
CPCM Dielectric	-0.02081868	Eh
Nuclear Repulsion	1000.35862251	Eh
Dispersion correction	-0.012759103	Eh

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