octhilinone_CONF142_octanol

Title:	octhilinone_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380253
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_CONF142_octanol
S	-2.687309	0.545059	1.082193
O	-2.579479	-0.333498	-2.579955
N	-2.298259	-0.350301	-0.304718
C	2.087852	0.186684	-0.198675
C	0.706436	-0.232964	-0.696480
C	3.092580	-0.956190	-0.088660
C	-0.020214	-1.188703	0.241134
C	4.515060	-0.502129	0.233297
C	-1.441654	-1.517675	-0.196565
C	4.679011	0.133919	1.609558
C	6.123413	0.501081	1.917182
C	-2.777659	0.170011	-1.481481
C	-3.533008	1.378247	-1.178307
C	-3.553222	1.675859	0.129310
H	1.976598	0.686493	0.768592
H	2.488084	0.941068	-0.883880
H	0.793833	-0.691530	-1.687033
H	0.104483	0.670557	-0.832440
H	3.105062	-1.505639	-1.035832
H	2.769600	-1.673072	0.672991
H	-0.029587	-0.778458	1.256791
H	0.512413	-2.140513	0.308021
H	4.853840	0.202276	-0.534773
H	5.183922	-1.366466	0.164789
H	-1.896277	-2.228890	0.496331
H	-1.440739	-1.987211	-1.179863
H	4.058661	1.031042	1.685834
H	4.308503	-0.558118	2.372823
H	6.219957	0.950956	2.906584
H	6.772204	-0.376794	1.891773
H	6.514496	1.218171	1.192542
H	-4.015497	1.962116	-1.947054
H	-4.038052	2.513539	0.608845

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	1.713622
S1	N3	1.696040
O2	C12	1.224517
N3	C9	1.451975
N3	C12	1.373070
C4	H16	1.094891
C4	H15	1.094437
C4	C6	1.525694
C4	C5	1.527162
C5	H17	1.095042
C5	H18	1.094158
C5	C7	1.523344
C6	H20	1.094691
C6	C8	1.527507
C6	H19	1.095073
C7	H21	1.095421
C7	H22	1.092752
C7	C9	1.523251
C8	H24	1.095056
C8	C10	1.524969
C8	H23	1.095851
C9	H26	1.089651
C9	H25	1.092069
C10	H28	1.094881
C10	C11	1.521755
C10	H27	1.093381
C11	H31	1.091910
C11	H29	1.091157
C11	H30	1.091897
C12	C13	1.456812
C13	H32	1.079199
C13	C14	1.341210
C14	H33	1.080149

Solvation input


CPCM Dielectric	-0.02067837Eh
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	-958.86462250	Eh
Nuclear Repulsion	992.21098426	Eh
Electronic Energy	-1951.07560676	Eh
One Electron Energy	-3278.84302762	Eh
Two Electron Energy	1327.76742086	Eh
Potential Energy	-1914.37084872	Eh
Kinetic Energy	955.50622622	Eh
Virial Ratio	2.00351478
Dispersion correction	-0.012789064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.10609	-36.07532	0.03078
y	-2.94710	3.51559	0.56849
z	5.85988	-3.84803	2.01185
μ [Debye]			5.31452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8646225	Eh
Final Single Point Energy	-958.87741156
CPCM Dielectric	-0.02067837	Eh
Nuclear Repulsion	992.21098426	Eh
Dispersion correction	-0.012789064	Eh

Report data

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