octhilinone_CONF124_octanol

Title:	octhilinone_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380261
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_CONF124_octanol
S	-0.987469	1.375383	-0.025970
O	-3.776288	-0.925128	-1.070126
N	-1.734063	0.067393	-0.803020
C	1.662269	-1.220136	0.124070
C	0.319813	-1.868924	0.442261
C	2.532335	-1.033736	1.361465
C	-0.560220	-2.131823	-0.775570
C	3.900506	-0.416189	1.082903
C	-0.962252	-0.897352	-1.570720
C	3.857589	1.035562	0.618143
C	5.244629	1.630965	0.428475
C	-3.085099	-0.031467	-0.594321
C	-3.507431	1.076703	0.249545
C	-2.494332	1.880147	0.610475
H	1.507209	-0.251042	-0.359716
H	2.197697	-1.836386	-0.607141
H	-0.222064	-1.257852	1.171278
H	0.498688	-2.826627	0.940476
H	2.675745	-2.007386	1.840885
H	1.997650	-0.414875	2.090845
H	-1.464568	-2.660869	-0.465639
H	-0.037618	-2.799898	-1.466980
H	4.427411	-1.021886	0.336632
H	4.504236	-0.473022	1.994702
H	-1.571276	-1.190798	-2.426174
H	-0.089772	-0.385916	-1.979550
H	3.302813	1.116320	-0.320693
H	3.302131	1.631080	1.350010
H	5.814612	1.082471	-0.324381
H	5.193212	2.671700	0.104271
H	5.819603	1.605342	1.356551
H	-4.536464	1.218459	0.542664
H	-2.539584	2.764167	1.229712

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	1.694712
S1	C14	1.711866
O2	C12	1.225872
N3	C12	1.370630
N3	C9	1.454575
C4	H15	1.094183
C4	C6	1.524108
C4	H16	1.095955
C4	C5	1.524585
C5	H18	1.094262
C5	C7	1.525348
C5	H17	1.094763
C6	H19	1.094717
C6	H20	1.095843
C6	C8	1.526713
C7	H21	1.092608
C7	C9	1.522436
C7	H22	1.094297
C8	H23	1.096092
C8	H24	1.095033
C8	C10	1.524934
C9	H26	1.090839
C9	H25	1.090331
C10	C11	1.521302
C10	H28	1.094899
C10	H27	1.093486
C11	H31	1.092052
C11	H30	1.091275
C11	H29	1.092025
C12	C13	1.455512
C13	H32	1.079316
C13	C14	1.342446
C14	H33	1.080275

Solvation input


CPCM Dielectric	-0.02081500Eh
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	-958.86413234	Eh
Nuclear Repulsion	1022.07799994	Eh
Electronic Energy	-1980.94213228	Eh
One Electron Energy	-3338.34608308	Eh
Two Electron Energy	1357.40395080	Eh
Potential Energy	-1914.37369787	Eh
Kinetic Energy	955.50956553	Eh
Virial Ratio	2.00351076
Dispersion correction	-0.013593237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.03775	-27.44994	1.58780
y	-4.89763	6.10415	1.20652
z	4.71300	-4.00791	0.70508
μ [Debye]			5.37634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86413234	Eh
Final Single Point Energy	-958.87772558
CPCM Dielectric	-0.020815	Eh
Nuclear Repulsion	1022.07799994	Eh
Dispersion correction	-0.013593237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License