octhilinone_CONF102_octanol

Title:	octhilinone_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380274
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_CONF102_octanol
S	-1.831125	0.485594	1.251832
O	-1.590485	0.490780	-2.505991
N	-1.791933	-0.155857	-0.316119
C	2.169935	-2.084543	-0.394338
C	0.802262	-1.641868	-0.906995
C	2.515493	-1.603930	1.017312
C	-0.368841	-2.175220	-0.092174
C	2.321643	-0.108861	1.260173
C	-1.714875	-1.594540	-0.506371
C	3.123926	0.800339	0.337441
C	2.870700	2.274656	0.615263
C	-1.660606	0.776351	-1.317432
C	-1.624410	2.101361	-0.713907
C	-1.698346	2.074905	0.625130
H	2.930869	-1.732049	-1.096233
H	2.234248	-3.177064	-0.418258
H	0.688103	-1.964460	-1.945881
H	0.770909	-0.549054	-0.932927
H	3.555804	-1.871591	1.228314
H	1.919073	-2.154477	1.750810
H	-0.213755	-1.990340	0.975317
H	-0.431535	-3.261822	-0.199491
H	2.593102	0.112113	2.297654
H	1.258907	0.146022	1.179343
H	-2.524732	-2.067649	0.052089
H	-1.909946	-1.777943	-1.562686
H	4.190991	0.581280	0.446782
H	2.879251	0.591016	-0.707899
H	3.136358	2.541206	1.640492
H	3.450601	2.915670	-0.050711
H	1.816588	2.526810	0.474752
H	-1.537622	3.000061	-1.305647
H	-1.692803	2.914006	1.305632

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	1.694540
S1	C14	1.713562
O2	C12	1.224394
N3	C12	1.374368
N3	C9	1.453252
C4	C5	1.526207
C4	C6	1.530737
C4	H16	1.094674
C4	H15	1.093585
C5	H17	1.093792
C5	H18	1.093571
C5	C7	1.523115
C6	H19	1.094720
C6	C8	1.527020
C6	H20	1.094001
C7	H22	1.093687
C7	H21	1.094426
C7	C9	1.523337
C8	H24	1.095859
C8	H23	1.094937
C8	C10	1.523725
C9	H26	1.089720
C9	H25	1.091594
C10	H27	1.094792
C10	H28	1.093809
C10	C11	1.521486
C11	H29	1.092116
C11	H31	1.092921
C11	H30	1.091195
C12	C13	1.456435
C13	C14	1.341338
C13	H32	1.079514
C14	H33	1.080372

Solvation input


CPCM Dielectric	-0.02028894Eh
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	-958.86254735	Eh
Nuclear Repulsion	1067.52087436	Eh
Electronic Energy	-2026.38342171	Eh
One Electron Energy	-3429.50532399	Eh
Two Electron Energy	1403.12190228	Eh
Potential Energy	-1914.37334557	Eh
Kinetic Energy	955.51079822	Eh
Virial Ratio	2.00350781
Dispersion correction	-0.015896702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.12556	-22.04012	0.08544
y	-5.05262	5.02840	-0.02422
z	3.04175	-0.97271	2.06904
μ [Debye]			5.26392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86254735	Eh
Final Single Point Energy	-958.87844405
CPCM Dielectric	-0.02028894	Eh
Nuclear Repulsion	1067.52087436	Eh
Dispersion correction	-0.015896702	Eh

Report data

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