octhilinone_CONF14_octanol

Title:	octhilinone_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380254
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_CONF14_octanol
S	-3.109969	-0.228664	0.517101
O	-0.264741	1.333027	-1.396771
N	-1.787388	-0.156397	-0.541572
C	1.557903	-1.370073	0.128165
C	0.289784	-1.875503	0.804572
C	2.621096	-0.916064	1.123516
C	-0.772204	-2.396061	-0.157118
C	3.800756	-0.196826	0.471659
C	-1.291825	-1.372815	-1.161437
C	3.479678	1.224353	0.019690
C	4.648968	1.901094	-0.678723
C	-1.219990	1.087904	-0.670728
C	-1.947743	2.018967	0.180288
C	-2.961345	1.446309	0.846156
H	1.311009	-0.545916	-0.544259
H	1.974791	-2.162285	-0.504053
H	-0.133275	-1.079127	1.426223
H	0.545365	-2.683947	1.496631
H	2.983832	-1.787163	1.677941
H	2.167474	-0.253853	1.870037
H	-1.610395	-2.806060	0.414634
H	-0.372809	-3.233802	-0.736047
H	4.157121	-0.783470	-0.383069
H	4.636895	-0.158066	1.177179
H	-2.085991	-1.815630	-1.766620
H	-0.508548	-1.064188	-1.851976
H	2.612739	1.225486	-0.646755
H	3.186006	1.815808	0.892905
H	5.526690	1.953425	-0.030808
H	4.940499	1.360195	-1.581487
H	4.401052	2.921499	-0.975828
H	-1.680354	3.062621	0.247563
H	-3.652945	1.916386	1.529935

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	1.713447
S1	N3	1.695651
O2	C12	1.224632
N3	C12	1.373647
N3	C9	1.452408
C4	H16	1.095945
C4	H15	1.091946
C4	C6	1.525525
C4	C5	1.523520
C5	H18	1.094463
C5	C7	1.524351
C5	H17	1.095282
C6	C8	1.527684
C6	H19	1.094430
C6	H20	1.096171
C7	H21	1.094333
C7	C9	1.525023
C7	H22	1.093840
C8	H24	1.094710
C8	H23	1.096224
C8	C10	1.525489
C9	H26	1.088861
C9	H25	1.092260
C10	H27	1.093496
C10	H28	1.094791
C10	C11	1.520854
C11	H30	1.092037
C11	H31	1.091311
C11	H29	1.092213
C12	C13	1.456273
C13	C14	1.341159
C13	H32	1.079461
C14	H33	1.080202

Solvation input


CPCM Dielectric	-0.01845735Eh
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	-958.86360273	Eh
Nuclear Repulsion	1036.62596123	Eh
Electronic Energy	-1995.48956397	Eh
One Electron Energy	-3368.20122121	Eh
Two Electron Energy	1372.71165725	Eh
Potential Energy	-1914.37514673	Eh
Kinetic Energy	955.51154399	Eh
Virial Ratio	2.00350813
Dispersion correction	-0.014145839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.86998	-28.39215	-1.52217
y	-4.02717	3.16626	-0.86091
z	1.63000	-0.46529	1.16471
μ [Debye]			5.34062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86360273	Eh
Final Single Point Energy	-958.87774857
CPCM Dielectric	-0.01845735	Eh
Nuclear Repulsion	1036.62596123	Eh
Dispersion correction	-0.014145839	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License