octhilinone_CONF157_water

Title:	octhilinone_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380099
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_CONF157_water
S	-3.111975	-0.598465	0.574267
O	-1.245091	1.850104	-1.594922
N	-2.073233	-0.071671	-0.656310
C	1.845421	-1.369935	0.994428
C	0.794812	-0.682689	0.130511
C	2.796889	-0.407009	1.699952
C	-0.180668	-1.674983	-0.485753
C	3.660572	0.453865	0.781199
C	-1.245557	-1.034987	-1.363059
C	4.606069	-0.340816	-0.111012
C	5.539152	0.551925	-0.915082
C	-1.979256	1.290161	-0.783289
C	-2.878122	1.910992	0.176003
C	-3.523162	1.021270	0.946665
H	2.410425	-2.082265	0.385235
H	1.336428	-1.971198	1.754312
H	1.273405	-0.109444	-0.669317
H	0.252021	0.043469	0.745286
H	3.453802	-0.981496	2.360738
H	2.212451	0.248574	2.353367
H	-0.655884	-2.269247	0.301596
H	0.361488	-2.388490	-1.112244
H	4.251732	1.134697	1.402076
H	3.028147	1.096041	0.159810
H	-1.890214	-1.799332	-1.799985
H	-0.787876	-0.496991	-2.192203
H	5.196804	-1.023780	0.508022
H	4.034915	-0.972198	-0.797272
H	4.979854	1.224711	-1.568124
H	6.157638	1.169907	-0.261221
H	6.210660	-0.032782	-1.545308
H	-2.994349	2.981432	0.248198
H	-4.238628	1.219967	1.730886

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	1.694348
S1	C14	1.712103
O2	C12	1.229342
N3	C12	1.370964
N3	C9	1.453451
C4	C6	1.526526
C4	H16	1.094539
C4	H15	1.094422
C4	C5	1.523955
C5	H17	1.094251
C5	C7	1.521838
C5	H18	1.095388
C6	H19	1.094627
C6	C8	1.526813
C6	H20	1.094673
C7	H21	1.094942
C7	H22	1.093397
C7	C9	1.520937
C8	H24	1.094749
C8	H23	1.094756
C8	C10	1.523654
C9	H26	1.089216
C9	H25	1.091197
C10	H27	1.094811
C10	H28	1.093532
C10	C11	1.521236
C11	H31	1.090867
C11	H30	1.091770
C11	H29	1.091750
C12	C13	1.453834
C13	H32	1.079149
C13	C14	1.342238
C14	H33	1.079988

Solvation input


CPCM Dielectric	-0.02617689Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85613923	Eh
Nuclear Repulsion	1009.90490430	Eh
Electronic Energy	-1968.76104353	Eh
One Electron Energy	-3314.45978669	Eh
Two Electron Energy	1345.69874316	Eh
Potential Energy	-1914.37869789	Eh
Kinetic Energy	955.52255866	Eh
Virial Ratio	2.00348875
Dispersion correction	-0.013182332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.55808	-33.57742	-1.01934
y	-4.73559	3.25141	-1.48419
z	1.95478	-0.51525	1.43953
μ [Debye]			5.85945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85613923	Eh
Final Single Point Energy	-958.86932156
CPCM Dielectric	-0.02617689	Eh
Nuclear Repulsion	1009.9049043	Eh
Dispersion correction	-0.013182332	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License