octhilinone_CONF366_water

Title:	octhilinone_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380039
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_CONF366_water
S	-0.982812	0.772598	-1.493181
O	-3.082487	-0.439737	1.382647
N	-1.914136	-0.304845	-0.578046
C	1.019383	-1.167197	0.657728
C	0.506951	-2.173790	-0.369692
C	2.363083	-0.560975	0.279468
C	-0.953741	-2.586609	-0.177802
C	2.890001	0.404343	1.333867
C	-1.966169	-1.719676	-0.914847
C	4.198793	1.094034	0.960401
C	4.076221	2.045619	-0.221565
C	-2.412781	0.216275	0.586716
C	-2.019263	1.611274	0.681952
C	-1.259185	2.014663	-0.350064
H	1.095849	-1.664422	1.630433
H	0.303579	-0.353130	0.800906
H	1.138680	-3.064277	-0.316552
H	0.649128	-1.779848	-1.382560
H	2.250193	-0.045734	-0.679395
H	3.097611	-1.357145	0.114275
H	-1.199656	-2.618018	0.886808
H	-1.106194	-3.601463	-0.552561
H	3.027041	-0.140355	2.273215
H	2.129314	1.167166	1.536049
H	-2.979485	-2.066181	-0.712385
H	-1.821013	-1.809029	-1.992315
H	4.563247	1.651947	1.827053
H	4.961329	0.338678	0.746317
H	3.315233	2.806542	-0.035596
H	5.017244	2.563632	-0.411494
H	3.802403	1.528025	-1.141727
H	-2.312534	2.239699	1.508837
H	-0.843227	2.996629	-0.521409

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	1.710504
S1	N3	1.692844
O2	C12	1.229782
N3	C12	1.369994
N3	C9	1.455297
C4	H15	1.095096
C4	C6	1.521879
C4	H16	1.093426
C4	C5	1.526895
C5	H18	1.096041
C5	C7	1.529988
C5	H17	1.093102
C6	C8	1.523561
C6	H20	1.095768
C6	H19	1.094365
C7	H21	1.093094
C7	H22	1.092527
C7	C9	1.523095
C8	C10	1.525807
C8	H24	1.096094
C8	H23	1.094464
C9	H26	1.090867
C9	H25	1.089893
C10	H27	1.093243
C10	C11	1.522361
C10	H28	1.094466
C11	H29	1.092104
C11	H30	1.090841
C11	H31	1.090678
C12	C13	1.452566
C13	C14	1.343688
C13	H32	1.079196
C14	H33	1.080110

Solvation input


CPCM Dielectric	-0.02636783Eh
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	-958.85331066	Eh
Nuclear Repulsion	1052.60290144	Eh
Electronic Energy	-2011.45621210	Eh
One Electron Energy	-3399.55986399	Eh
Two Electron Energy	1388.10365189	Eh
Potential Energy	-1914.37506063	Eh
Kinetic Energy	955.52174997	Eh
Virial Ratio	2.00348664
Dispersion correction	-0.014901233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92398	-22.44869	1.47529
y	-3.06942	3.74378	0.67436
z	3.46893	-5.09354	-1.62460
μ [Debye]			5.83539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85331066	Eh
Final Single Point Energy	-958.8682119
CPCM Dielectric	-0.02636783	Eh
Nuclear Repulsion	1052.60290144	Eh
Dispersion correction	-0.014901233	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License