octhilinone_CONF392_octanol

Title:	octhilinone_CONF392_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/235184
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF392_octanol
S	-1.053929	0.819802	-1.472829
O	-3.127774	-0.494640	1.377084
N	-1.919008	-0.308314	-0.553384
C	1.066109	-1.119045	0.630817
C	0.557432	-2.119299	-0.404829
C	2.425150	-0.531977	0.272704
C	-0.892033	-2.566253	-0.198525
C	2.946596	0.436157	1.328065
C	-1.934762	-1.716303	-0.913917
C	4.318188	1.030535	1.019302
C	4.345881	1.920361	-0.215804
C	-2.481671	0.191014	0.593759
C	-2.175500	1.611337	0.679393
C	-1.428139	2.052520	-0.344966
H	1.125354	-1.619973	1.603229
H	0.354904	-0.299032	0.764264
H	1.207123	-2.998089	-0.374248
H	0.677997	-1.707292	-1.413325
H	2.341303	-0.024158	-0.693183
H	3.150457	-1.341383	0.130662
H	-1.124877	-2.612894	0.868506
H	-1.024990	-3.581740	-0.579700
H	2.994703	-0.082991	2.290650
H	2.223950	1.249505	1.459957
H	-2.935787	-2.095157	-0.705390
H	-1.796664	-1.786125	-1.994164
H	4.650381	1.613787	1.882607
H	5.047364	0.222384	0.904120
H	5.328940	2.374013	-0.352440
H	4.118235	1.367957	-1.128513
H	3.620009	2.732528	-0.133808
H	-2.521635	2.227226	1.495523
H	-1.069728	3.056823	-0.518102

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	1.712221
S1	N3	1.693041
O2	C12	1.225222
N3	C9	1.453501
N3	C12	1.371807
C4	C5	1.527031
C4	C6	1.523117
C4	H15	1.095456
C4	H16	1.093637
C5	C7	1.530777
C5	H18	1.096061
C5	H17	1.093300
C6	C8	1.524131
C6	H20	1.096077
C6	H19	1.094462
C7	C9	1.523642
C7	H21	1.093136
C7	H22	1.092788
C8	C10	1.526396
C8	H24	1.095969
C8	H23	1.094714
C9	H26	1.091274
C9	H25	1.090443
C10	C11	1.522512
C10	H28	1.094565
C10	H27	1.093540
C11	H31	1.092350
C11	H29	1.091272
C11	H30	1.090876
C12	C13	1.455469
C13	C14	1.342573
C13	H32	1.079443
C14	H33	1.080305

Solvation input


CPCM Dielectric	-0.02099075Eh
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	-958.86210804	Eh
Nuclear Repulsion	1044.93318526	Eh
Electronic Energy	-2003.79529329	Eh
One Electron Energy	-3384.23100272	Eh
Two Electron Energy	1380.43570942	Eh
Potential Energy	-1914.37303961	Eh
Kinetic Energy	955.51093157	Eh
Virial Ratio	2.00350721
Dispersion correction	-0.014538943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.96872	-23.65208	1.31664
y	-3.21482	3.91043	0.69560
z	3.35186	-4.83813	-1.48627
μ [Debye]			5.34769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86210804	Eh
CPCM Dielectric	-0.02099075	Eh
Nuclear Repulsion	1044.93318526	Eh
Dispersion correction	-0.014538943	Eh

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