octhilinone_CONF77_water

Title:	octhilinone_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379966
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_CONF77_water
S	-1.307396	0.837168	1.100629
O	-2.305933	-0.056011	-2.419869
N	-1.802427	-0.152043	-0.183595
C	2.022338	-2.190954	-0.479498
C	0.569453	-1.944667	-0.881262
C	2.596130	-1.170576	0.503822
C	-0.419328	-2.158417	0.259128
C	2.630410	0.256339	-0.033859
C	-1.806636	-1.596729	-0.013542
C	3.329510	1.251303	0.888191
C	2.611757	1.471846	2.212379
C	-1.976909	0.503612	-1.375861
C	-1.723699	1.920499	-1.171216
C	-1.355111	2.214405	0.085341
H	2.641320	-2.194808	-1.381845
H	2.111893	-3.193399	-0.049335
H	0.304594	-2.612575	-1.705318
H	0.477423	-0.932017	-1.283452
H	3.616532	-1.474004	0.759688
H	2.037838	-1.202445	1.443735
H	-0.036992	-1.730284	1.190509
H	-0.531198	-3.227687	0.454846
H	1.612457	0.613933	-0.222533
H	3.134855	0.254796	-1.005703
H	-2.490946	-1.856731	0.795224
H	-2.225149	-2.015036	-0.927912
H	4.354171	0.915988	1.077282
H	3.417474	2.209634	0.369528
H	3.102475	2.244835	2.805395
H	1.579110	1.788627	2.049387
H	2.581507	0.567561	2.821683
H	-1.818239	2.643476	-1.967062
H	-1.113276	3.183999	0.495700

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	1.694941
S1	C14	1.711686
O2	C12	1.229385
N3	C12	1.371797
N3	C9	1.454666
C4	C5	1.527399
C4	H15	1.094250
C4	H16	1.094512
C4	C6	1.528832
C5	C7	1.524423
C5	H17	1.093307
C5	H18	1.093474
C6	C8	1.525242
C6	H19	1.094877
C6	H20	1.093683
C7	H22	1.092776
C7	H21	1.094052
C7	C9	1.521337
C8	H24	1.094965
C8	C10	1.526064
C8	H23	1.095308
C9	H26	1.089131
C9	H25	1.090864
C10	H27	1.094587
C10	H28	1.093228
C10	C11	1.522262
C11	H31	1.090824
C11	H29	1.090864
C11	H30	1.092372
C12	C13	1.453810
C13	C14	1.342078
C13	H32	1.079354
C14	H33	1.080274

Solvation input


CPCM Dielectric	-0.02620789Eh
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	-958.85390232	Eh
Nuclear Repulsion	1066.67179170	Eh
Electronic Energy	-2025.52569401	Eh
One Electron Energy	-3427.64218609	Eh
Two Electron Energy	1402.11649208	Eh
Potential Energy	-1914.37387375	Eh
Kinetic Energy	955.51997143	Eh
Virial Ratio	2.00348913
Dispersion correction	-0.015838099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.61927	-20.77327	0.84600
y	-5.70464	6.21601	0.51137
z	5.32359	-3.25918	2.06440
μ [Debye]			5.81787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85390232	Eh
Final Single Point Energy	-958.86974041
CPCM Dielectric	-0.02620789	Eh
Nuclear Repulsion	1066.6717917	Eh
Dispersion correction	-0.015838099	Eh

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