octhilinone_CONF30_octanol

Title:	octhilinone_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380208
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_CONF30_octanol
S	-3.153204	-0.145767	0.744786
O	-0.728542	1.032606	-1.886828
N	-1.997706	-0.270150	-0.487391
C	1.540545	-1.223767	-0.101905
C	0.393632	-1.533471	0.852703
C	2.684123	-0.478781	0.577654
C	-0.762770	-2.305646	0.227806
C	3.806816	-0.115490	-0.387520
C	-1.500273	-1.573041	-0.888041
C	4.996704	0.588122	0.259578
C	4.664122	1.945468	0.864249
C	-1.561713	0.931603	-0.994409
C	-2.257144	2.005793	-0.299411
C	-3.115139	1.565335	0.632288
H	1.181242	-0.621990	-0.940864
H	1.916850	-2.157940	-0.533383
H	0.021618	-0.601414	1.291452
H	0.777064	-2.120143	1.692740
H	3.087732	-1.089819	1.393358
H	2.284776	0.426665	1.045972
H	-1.474685	-2.587323	1.010168
H	-0.400412	-3.248296	-0.191939
H	3.404690	0.518142	-1.186238
H	4.160656	-1.028196	-0.878124
H	-2.332934	-2.181587	-1.247290
H	-0.850847	-1.400327	-1.744324
H	5.428385	-0.059183	1.029516
H	5.777992	0.719072	-0.494299
H	4.216240	2.610957	0.122555
H	3.965145	1.866304	1.698133
H	5.560663	2.438263	1.244407
H	-2.080470	3.045690	-0.530769
H	-3.750026	2.152262	1.280634

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	1.693785
S1	C14	1.715219
O2	C12	1.225066
N3	C12	1.375270
N3	C9	1.451029
C4	C6	1.524656
C4	H15	1.093200
C4	H16	1.095654
C4	C5	1.524009
C5	H18	1.094014
C5	C7	1.524472
C5	H17	1.095274
C6	H20	1.094821
C6	H19	1.096194
C6	C8	1.524461
C7	H21	1.094648
C7	H22	1.093654
C7	C9	1.525036
C8	H24	1.094955
C8	C10	1.526316
C8	H23	1.095968
C9	H26	1.088487
C9	H25	1.092114
C10	C11	1.522704
C10	H28	1.093567
C10	H27	1.094603
C11	H31	1.091399
C11	H30	1.090962
C11	H29	1.092513
C12	C13	1.456204
C13	C14	1.340978
C13	H32	1.079873
C14	H33	1.080702

Solvation input


CPCM Dielectric	-0.01928616Eh
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	-958.86450301	Eh
Nuclear Repulsion	1019.48695678	Eh
Electronic Energy	-1978.35145979	Eh
One Electron Energy	-3333.79747022	Eh
Two Electron Energy	1355.44601043	Eh
Potential Energy	-1914.36900893	Eh
Kinetic Energy	955.50450592	Eh
Virial Ratio	2.00351646
Dispersion correction	-0.013483811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.28908	-30.52506	-1.23598
y	-3.29522	2.65932	-0.63589
z	3.76831	-2.25534	1.51297
μ [Debye]			5.22220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86450301	Eh
Final Single Point Energy	-958.87798682
CPCM Dielectric	-0.01928616	Eh
Nuclear Repulsion	1019.48695678	Eh
Dispersion correction	-0.013483811	Eh

Report data

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