octhilinone_CONF513_octanol

Title:	octhilinone_CONF513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380162
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_CONF513_octanol
S	-2.327399	1.769217	0.252295
O	-3.341113	-1.687248	-0.841370
N	-2.158397	0.114993	-0.068066
C	2.258154	-0.665365	0.136952
C	1.381820	-0.949227	-1.079002
C	3.602707	-1.379758	0.059153
C	0.068801	-0.174025	-1.116315
C	4.463876	-1.238952	1.311766
C	-0.859262	-0.523447	0.039632
C	4.869352	0.188228	1.672615
C	5.684740	0.888646	0.595445
C	-3.294724	-0.504368	-0.526907
C	-4.370774	0.475466	-0.566124
C	-3.983690	1.701393	-0.182269
H	1.747561	-0.976426	1.054450
H	2.407985	0.416011	0.223939
H	1.170052	-2.022463	-1.133443
H	1.944862	-0.707754	-1.985503
H	4.152811	-1.024981	-0.818524
H	3.425308	-2.445926	-0.116656
H	-0.449091	-0.388229	-2.055148
H	0.278077	0.900803	-1.113553
H	5.370178	-1.840110	1.183443
H	3.929336	-1.680165	2.159454
H	-0.421811	-0.253099	1.002725
H	-1.042719	-1.598115	0.068818
H	3.982328	0.784761	1.904973
H	5.453092	0.156536	2.597104
H	6.023153	1.869773	0.932781
H	6.572817	0.310141	0.330582
H	5.111546	1.044894	-0.320106
H	-5.370294	0.219136	-0.882720
H	-4.583345	2.598084	-0.125392

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	1.713694
S1	N3	1.693414
O2	C12	1.224844
N3	C12	1.373092
N3	C9	1.451536
C4	H15	1.095110
C4	C6	1.524543
C4	H16	1.095167
C4	C5	1.525478
C5	C7	1.525237
C5	H17	1.095283
C5	H18	1.094107
C6	H19	1.094896
C6	H20	1.095031
C6	C8	1.526590
C7	H22	1.095016
C7	H21	1.093391
C7	C9	1.523027
C8	H23	1.095099
C8	H24	1.094978
C8	C10	1.526914
C9	H25	1.091787
C9	H26	1.090605
C10	H28	1.093817
C10	C11	1.521755
C10	H27	1.093917
C11	H29	1.091297
C11	H31	1.091420
C11	H30	1.092475
C12	C13	1.455849
C13	C14	1.341669
C13	H32	1.079342
C14	H33	1.080220

Solvation input


CPCM Dielectric	-0.02045859Eh
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	-958.86358645	Eh
Nuclear Repulsion	980.49558589	Eh
Electronic Energy	-1939.35917234	Eh
One Electron Energy	-3255.23413489	Eh
Two Electron Energy	1315.87496254	Eh
Potential Energy	-1914.37216780	Eh
Kinetic Energy	955.50858135	Eh
Virial Ratio	2.00351122
Dispersion correction	-0.012402214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.28048	-36.67218	0.60829
y	-4.46460	6.38858	1.92398
z	2.64492	-2.11472	0.53020
μ [Debye]			5.30307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86358645	Eh
Final Single Point Energy	-958.87598866
CPCM Dielectric	-0.02045859	Eh
Nuclear Repulsion	980.49558589	Eh
Dispersion correction	-0.012402214	Eh

Report data

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