octhilinone_CONF578_octanol

Title:	octhilinone_CONF578_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380147
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_CONF578_octanol
S	-2.463154	1.759876	0.159233
O	-3.342451	-1.684936	-1.079346
N	-2.258860	0.287145	-0.652426
C	2.559772	-1.084912	-0.075395
C	1.409830	-0.714962	-1.009480
C	3.057256	0.066931	0.791015
C	0.113748	-0.352592	-0.293807
C	4.171737	-0.319705	1.761917
C	-0.993940	-0.030624	-1.287521
C	5.455738	-0.845993	1.123901
C	6.124000	0.138368	0.174656
C	-3.329786	-0.569732	-0.573563
C	-4.387228	0.081178	0.186597
C	-4.048270	1.302331	0.625458
H	3.383346	-1.463870	-0.686292
H	2.252671	-1.918406	0.565654
H	1.216318	-1.558374	-1.679481
H	1.718219	0.116865	-1.651977
H	2.229010	0.470698	1.379438
H	3.387201	0.887833	0.145912
H	0.269810	0.506990	0.364048
H	-0.204559	-1.182775	0.343373
H	3.788182	-1.074343	2.456392
H	4.417721	0.553046	2.375716
H	-1.181921	-0.882539	-1.940632
H	-0.702885	0.801858	-1.932228
H	6.156824	-1.099635	1.923900
H	5.259760	-1.784353	0.597878
H	7.074158	-0.252964	-0.192722
H	5.507078	0.352900	-0.699557
H	6.332691	1.089648	0.669523
H	-5.338644	-0.394952	0.369930
H	-4.647142	1.986230	1.209308

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	1.693949
S1	C14	1.714440
O2	C12	1.224605
N3	C9	1.450636
N3	C12	1.373805
C4	H15	1.093196
C4	H16	1.095430
C4	C6	1.524762
C4	C5	1.527005
C5	H18	1.095373
C5	H17	1.094391
C5	C7	1.524247
C6	H19	1.093280
C6	H20	1.094944
C6	C8	1.527811
C7	C9	1.522532
C7	H22	1.093856
C7	H21	1.093622
C8	C10	1.527319
C8	H23	1.094938
C8	H24	1.094967
C9	H26	1.092422
C9	H25	1.089794
C10	H27	1.093551
C10	H28	1.093447
C10	C11	1.522040
C11	H29	1.091287
C11	H31	1.092419
C11	H30	1.091268
C12	C13	1.455923
C13	C14	1.341159
C13	H32	1.079585
C14	H33	1.080392

Solvation input


CPCM Dielectric	-0.02058432Eh
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	-958.86362703	Eh
Nuclear Repulsion	977.01339435	Eh
Electronic Energy	-1935.87702138	Eh
One Electron Energy	-3248.30478688	Eh
Two Electron Energy	1312.42776550	Eh
Potential Energy	-1914.37354328	Eh
Kinetic Energy	955.50991625	Eh
Virial Ratio	2.00350986
Dispersion correction	-0.012299728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.49225	-37.94110	0.55115
y	-4.67254	6.51494	1.84240
z	3.41658	-2.61312	0.80346
μ [Debye]			5.29752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86362703	Eh
Final Single Point Energy	-958.87592676
CPCM Dielectric	-0.02058432	Eh
Nuclear Repulsion	977.01339435	Eh
Dispersion correction	-0.012299728	Eh

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