octhilinone_CONF373_octanol

Title:	octhilinone_CONF373_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380190
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_CONF373_octanol
S	-3.266279	-0.108551	0.942327
O	-2.333347	1.206775	-2.461128
N	-2.393142	0.015789	-0.505803
C	2.443297	-0.664619	0.664743
C	1.250760	-1.095557	-0.180870
C	3.685953	-1.508461	0.405976
C	0.004727	-0.258639	0.079311
C	4.869180	-1.180890	1.314579
C	-1.192733	-0.773919	-0.706892
C	5.383051	0.255155	1.235543
C	5.848587	0.671010	-0.152488
C	-2.859918	0.963972	-1.382152
C	-4.043938	1.584577	-0.804452
C	-4.349964	1.109501	0.412085
H	2.175862	-0.729215	1.725499
H	2.657200	0.391003	0.469605
H	1.029638	-2.149746	0.018258
H	1.514801	-1.034923	-1.241983
H	3.979438	-1.411496	-0.644360
H	3.431214	-2.564388	0.543559
H	0.190464	0.784977	-0.189883
H	-0.225278	-0.271037	1.149672
H	5.691964	-1.863221	1.076868
H	4.589885	-1.398376	2.350733
H	-1.407604	-1.812428	-0.444717
H	-0.985258	-0.757218	-1.776956
H	4.613929	0.950041	1.585067
H	6.215506	0.361519	1.936992
H	6.269744	1.677761	-0.140983
H	6.621247	-0.001797	-0.531719
H	5.032636	0.674068	-0.877315
H	-4.599555	2.353135	-1.320266
H	-5.170391	1.403879	1.050476

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	1.695556
S1	C14	1.714404
O2	C12	1.224916
N3	C12	1.372923
N3	C9	1.450882
C4	C6	1.524212
C4	H15	1.095855
C4	H16	1.094610
C4	C5	1.524111
C5	H18	1.095151
C5	H17	1.095382
C5	C7	1.523392
C6	H19	1.094870
C6	H20	1.094899
C6	C8	1.527380
C7	H22	1.094865
C7	C9	1.522347
C7	H21	1.093663
C8	H23	1.095014
C8	H24	1.094952
C8	C10	1.527264
C9	H26	1.090120
C9	H25	1.092431
C10	H28	1.093767
C10	H27	1.093884
C10	C11	1.521936
C11	H30	1.092469
C11	H29	1.091354
C11	H31	1.091403
C12	C13	1.456294
C13	C14	1.341384
C13	H32	1.079563
C14	H33	1.080417

Solvation input


CPCM Dielectric	-0.02070917Eh
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	-958.86507748	Eh
Nuclear Repulsion	967.84868267	Eh
Electronic Energy	-1926.71376015	Eh
One Electron Energy	-3230.03807741	Eh
Two Electron Energy	1303.32431726	Eh
Potential Energy	-1914.36667280	Eh
Kinetic Energy	955.50159532	Eh
Virial Ratio	2.00352012
Dispersion correction	-0.011994235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.18414	-39.62149	-0.43735
y	-5.02793	4.36496	-0.66298
z	4.44916	-2.47405	1.97511
μ [Debye]			5.41103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86507748	Eh
Final Single Point Energy	-958.87707171
CPCM Dielectric	-0.02070917	Eh
Nuclear Repulsion	967.84868267	Eh
Dispersion correction	-0.011994235	Eh

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