octhilinone_CONF183_octanol

Title:	octhilinone_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380238
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_CONF183_octanol
S	-3.058018	0.644055	1.040753
O	-2.904858	-0.174863	-2.630821
N	-2.508952	-0.105449	-0.375003
C	2.474913	-0.411686	0.109267
C	1.160639	-1.146564	-0.122223
C	3.684301	-1.339303	0.098755
C	-0.044019	-0.215429	-0.111525
C	5.026815	-0.623569	0.218224
C	-1.344625	-0.971341	-0.338586
C	5.254567	0.078792	1.551954
C	6.638562	0.701042	1.657688
C	-3.181706	0.253332	-1.517063
C	-4.238327	1.187577	-1.156419
C	-4.267081	1.472721	0.154376
H	2.419401	0.125725	1.061232
H	2.601335	0.354475	-0.664068
H	1.033917	-1.917704	0.645602
H	1.203214	-1.675824	-1.080243
H	3.676424	-1.918641	-0.830327
H	3.589804	-2.071363	0.908882
H	0.067202	0.547882	-0.887089
H	-0.084261	0.314667	0.845646
H	5.122393	0.103878	-0.596106
H	5.829256	-1.352472	0.063516
H	-1.491863	-1.731304	0.432691
H	-1.319923	-1.494464	-1.294584
H	4.501168	0.857062	1.702568
H	5.114941	-0.639582	2.366514
H	7.423343	-0.051592	1.555433
H	6.800211	1.449288	0.878606
H	6.783857	1.195886	2.619482
H	-4.914238	1.601256	-1.889308
H	-4.945597	2.133264	0.674648

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	1.712946
S1	N3	1.693397
O2	C12	1.224930
N3	C12	1.373180
N3	C9	1.451466
C4	C6	1.524206
C4	H15	1.094591
C4	H16	1.095916
C4	C5	1.523466
C5	H18	1.095322
C5	C7	1.522606
C5	H17	1.095569
C6	C8	1.526071
C6	H19	1.094937
C6	H20	1.095969
C7	C9	1.521360
C7	H21	1.093853
C7	H22	1.094896
C8	C10	1.524473
C8	H24	1.095055
C8	H23	1.096106
C9	H26	1.090046
C9	H25	1.092745
C10	C11	1.521124
C10	H27	1.093617
C10	H28	1.095018
C11	H31	1.091343
C11	H30	1.092232
C11	H29	1.092152
C12	C13	1.455790
C13	C14	1.341759
C13	H32	1.079404
C14	H33	1.080455

Solvation input


CPCM Dielectric	-0.02071973Eh
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	-958.86616237	Eh
Nuclear Repulsion	958.83085483	Eh
Electronic Energy	-1917.69701720	Eh
One Electron Energy	-3211.95823183	Eh
Two Electron Energy	1294.26121463	Eh
Potential Energy	-1914.37940272	Eh
Kinetic Energy	955.51324034	Eh
Virial Ratio	2.00350903
Dispersion correction	-0.011479888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.90958	-40.91835	-0.00877
y	-3.93247	4.46562	0.53315
z	6.11216	-4.07177	2.04039
μ [Debye]			5.36042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86616237	Eh
Final Single Point Energy	-958.87764226
CPCM Dielectric	-0.02071973	Eh
Nuclear Repulsion	958.83085483	Eh
Dispersion correction	-0.011479888	Eh

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