molinate_CONF20_octanol

Title:	molinate_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367291
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF20_octanol
S	1.746933	-0.880467	0.328526
O	0.936394	1.631076	0.343041
N	-0.632684	0.123219	0.951791
C	-2.869283	-0.888091	-0.784539
C	-2.394423	0.462687	-1.328581
C	-1.748557	-1.765008	-0.227564
C	-2.235058	1.588089	-0.303128
C	-1.103039	-1.249923	1.049529
C	-1.657508	1.155320	1.043091
C	0.595749	0.477511	0.538781
C	3.235203	0.018327	-0.191126
C	3.242091	0.399129	-1.657515
H	-3.653604	-0.747770	-0.032382
H	-3.340664	-1.441124	-1.600768
H	-1.446797	0.309463	-1.855561
H	-3.096002	0.808936	-2.091698
H	-0.980564	-1.888523	-0.997545
H	-2.136009	-2.765670	-0.016483
H	-3.207532	2.044971	-0.099651
H	-1.618242	2.375836	-0.740249
H	-1.824652	-1.280793	1.868459
H	-0.287939	-1.907144	1.356099
H	-1.265699	2.018544	1.582016
H	-2.449211	0.740826	1.666955
H	3.367863	0.884202	0.456128
H	4.051544	-0.670963	0.029978
H	4.181188	0.898448	-1.904139
H	3.154797	-0.479411	-2.296586
H	2.429730	1.081132	-1.903461

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	C11	1.814612
S1	C10	1.792634
O2	C10	1.218633
N3	C10	1.343558
N3	C8	1.454753
N3	C9	1.457337
C4	C5	1.531690
C4	C6	1.528146
C4	H14	1.092829
C4	H13	1.095714
C5	C7	1.530843
C5	H16	1.092909
C5	H15	1.095071
C6	H18	1.093617
C6	H17	1.094504
C6	C8	1.520846
C7	H19	1.093549
C7	H20	1.091825
C7	C9	1.527468
C8	H22	1.091014
C8	H21	1.091936
C9	H23	1.090463
C9	H24	1.089865
C11	H26	1.091064
C11	C12	1.515043
C11	H25	1.089163
C12	H27	1.091809
C12	H29	1.088829
C12	H28	1.089892

Solvation input


CPCM Dielectric	-0.01533910Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-881.46834009	Eh
Nuclear Repulsion	879.52946547	Eh
Electronic Energy	-1760.99780556	Eh
One Electron Energy	-2952.04965341	Eh
Two Electron Energy	1191.05184785	Eh
Potential Energy	-1759.95015885	Eh
Kinetic Energy	878.48181875	Eh
Virial Ratio	2.00339964
Dispersion correction	-0.012497030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20602	6.27710	-0.92892
y	-0.13380	-0.88402	-1.01782
z	-6.20267	6.25460	0.05192
μ [Debye]			3.50506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46834009	Eh
Final Single Point Energy	-881.48083712
CPCM Dielectric	-0.0153391	Eh
Nuclear Repulsion	879.52946547	Eh
Dispersion correction	-0.012497030	Eh

Report data

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