octhilinone_CONF81_octanol

Title:	octhilinone_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380129
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_CONF81_octanol
S	-3.237873	-0.548693	0.378800
O	-0.819845	1.969917	-1.035539
N	-1.809674	0.355629	0.259689
C	1.470928	-0.896043	-0.747336
C	0.347638	-1.738024	-0.146009
C	2.712557	-0.778361	0.128811
C	-0.180752	-1.267598	1.204930
C	3.841276	-0.018201	-0.558528
C	-0.739884	0.148922	1.219827
C	5.125422	0.081472	0.260057
C	4.979276	0.868612	1.554800
C	-1.768362	1.232026	-0.796678
C	-3.014678	1.119079	-1.540673
C	-3.862398	0.219901	-1.019418
H	1.103804	0.105457	-0.991505
H	1.752526	-1.345574	-1.705084
H	0.697683	-2.768219	-0.029596
H	-0.479025	-1.788106	-0.861361
H	3.063153	-1.780110	0.404087
H	2.455818	-0.278688	1.067584
H	0.606391	-1.306870	1.961929
H	-0.945709	-1.969076	1.552466
H	3.495558	0.990587	-0.811492
H	4.068195	-0.506055	-1.512180
H	0.032281	0.878271	0.977208
H	-1.102390	0.396847	2.220005
H	5.492039	-0.925522	0.484356
H	5.897988	0.551881	-0.354850
H	4.604561	1.877055	1.364998
H	4.292188	0.389877	2.254295
H	5.938505	0.967811	2.065677
H	-3.213459	1.713207	-2.419598
H	-4.845386	-0.049112	-1.377567

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	1.713412
S1	N3	1.694620
O2	C12	1.225244
N3	C12	1.373204
N3	C9	1.452255
C4	C6	1.524180
C4	H16	1.094832
C4	H15	1.094258
C4	C5	1.527189
C5	H17	1.094251
C5	C7	1.524970
C5	H18	1.094353
C6	H19	1.096447
C6	H20	1.094021
C6	C8	1.524560
C7	C9	1.522951
C7	H21	1.092787
C7	H22	1.094537
C8	C10	1.526122
C8	H24	1.094964
C8	H23	1.095977
C9	H26	1.092352
C9	H25	1.089519
C10	H28	1.093734
C10	C11	1.522270
C10	H27	1.094877
C11	H29	1.092425
C11	H31	1.091309
C11	H30	1.091133
C12	C13	1.455881
C13	C14	1.341215
C13	H32	1.079357
C14	H33	1.080233

Solvation input


CPCM Dielectric	-0.01963038Eh
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	-958.86335482	Eh
Nuclear Repulsion	1021.77022658	Eh
Electronic Energy	-1980.63358140	Eh
One Electron Energy	-3338.24816670	Eh
Two Electron Energy	1357.61458530	Eh
Potential Energy	-1914.37428322	Eh
Kinetic Energy	955.51092840	Eh
Virial Ratio	2.00350852
Dispersion correction	-0.013892550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.12372	-32.41225	-1.28853
y	-4.63937	3.15773	-1.48165
z	4.14545	-3.47260	0.67285
μ [Debye]			5.27588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86335482	Eh
Final Single Point Energy	-958.87724737
CPCM Dielectric	-0.01963038	Eh
Nuclear Repulsion	1021.77022658	Eh
Dispersion correction	-0.013892550	Eh

Report data

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