octhilinone_CONF492_octanol

Title:	octhilinone_CONF492_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380168
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_CONF492_octanol
S	-3.260416	-0.553320	0.443478
O	-1.490623	2.176494	-1.449625
N	-2.075536	0.161633	-0.532507
C	2.265192	-1.970548	0.847603
C	1.310838	-1.588651	-0.280360
C	2.882370	-0.797373	1.607183
C	0.112664	-0.768299	0.180701
C	3.668827	0.193101	0.752149
C	-0.906905	-0.598426	-0.935939
C	4.860110	-0.416202	0.022878
C	5.678860	0.620584	-0.731005
C	-2.266485	1.496479	-0.789362
C	-3.510611	1.914880	-0.159280
C	-4.117207	0.928760	0.518567
H	3.058577	-2.600930	0.436024
H	1.729849	-2.604011	1.562393
H	0.952984	-2.509280	-0.752851
H	1.848085	-1.044060	-1.063569
H	3.543504	-1.199151	2.382030
H	2.098596	-0.255925	2.145635
H	0.428595	0.219645	0.525866
H	-0.359537	-1.262775	1.036187
H	4.025787	1.000514	1.400163
H	3.005299	0.673652	0.024508
H	-1.235931	-1.571520	-1.308193
H	-0.466990	-0.072119	-1.783393
H	5.501055	-0.932229	0.745508
H	4.520030	-1.182737	-0.679873
H	6.076695	1.382133	-0.056834
H	6.526448	0.165556	-1.246345
H	5.076352	1.133334	-1.483925
H	-3.883700	2.924772	-0.237264
H	-5.044158	0.977359	1.071410

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	1.693412
S1	C14	1.713561
O2	C12	1.224879
N3	C12	1.372680
N3	C9	1.451257
C4	H16	1.094894
C4	C6	1.527812
C4	H15	1.093727
C4	C5	1.526086
C5	C7	1.523540
C5	H17	1.094927
C5	H18	1.094820
C6	H20	1.094257
C6	H19	1.094948
C6	C8	1.526642
C7	H22	1.095142
C7	C9	1.521599
C7	H21	1.093154
C8	H23	1.095107
C8	H24	1.095746
C8	C10	1.523890
C9	H26	1.090276
C9	H25	1.092586
C10	H27	1.095120
C10	H28	1.094116
C10	C11	1.521058
C11	H29	1.092125
C11	H30	1.091344
C11	H31	1.092162
C12	C13	1.455992
C13	C14	1.341592
C13	H32	1.079425
C14	H33	1.080387

Solvation input


CPCM Dielectric	-0.02069839Eh
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	-958.86399708	Eh
Nuclear Repulsion	992.30048446	Eh
Electronic Energy	-1951.16448154	Eh
One Electron Energy	-3279.01484509	Eh
Two Electron Energy	1327.85036354	Eh
Potential Energy	-1914.37475979	Eh
Kinetic Energy	955.51076271	Eh
Virial Ratio	2.00350936
Dispersion correction	-0.012701366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.14240	-36.06555	-0.92315
y	-6.34895	4.82272	-1.52623
z	2.61960	-1.44905	1.17055
μ [Debye]			5.42289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86399708	Eh
Final Single Point Energy	-958.87669845
CPCM Dielectric	-0.02069839	Eh
Nuclear Repulsion	992.30048446	Eh
Dispersion correction	-0.012701366	Eh

Report data

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