octhilinone_CONF411_water

Title:	octhilinone_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380028
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_CONF411_water
S	-2.767260	-0.606849	-1.479492
O	-2.488883	1.556526	1.586504
N	-2.349354	-0.180567	0.106141
C	2.080430	-0.501179	-0.429880
C	0.631633	-0.979363	-0.391192
C	3.001770	-1.194598	0.568461
C	-0.061723	-0.725393	0.941732
C	4.473387	-0.821690	0.404773
C	-1.547078	-1.059424	0.944833
C	4.782419	0.647701	0.670181
C	6.266833	0.962360	0.558280
C	-2.729865	1.081262	0.478393
C	-3.437584	1.702940	-0.627734
C	-3.518355	0.913261	-1.710982
H	2.095582	0.580287	-0.265648
H	2.472932	-0.659697	-1.439334
H	0.589530	-2.049256	-0.621695
H	0.088703	-0.473405	-1.194164
H	2.896462	-2.278316	0.453589
H	2.689132	-0.966839	1.592356
H	0.074555	0.316016	1.245830
H	0.396086	-1.334808	1.724579
H	4.802979	-1.083126	-0.606920
H	5.072244	-1.435105	1.085394
H	-1.947067	-0.993482	1.956451
H	-1.711330	-2.086525	0.615565
H	4.230208	1.279852	-0.029961
H	4.424749	0.916462	1.669179
H	6.644809	0.733530	-0.439912
H	6.468566	2.016822	0.751012
H	6.852070	0.379643	1.272037
H	-3.844975	2.700235	-0.564757
H	-3.987518	1.136463	-2.657703

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	1.694283
S1	C14	1.711276
O2	C12	1.229576
N3	C12	1.369515
N3	C9	1.455830
C4	C5	1.526162
C4	H16	1.094616
C4	C6	1.525248
C4	H15	1.093970
C5	C7	1.523788
C5	H18	1.093403
C5	H17	1.095251
C6	H19	1.094865
C6	H20	1.094522
C6	C8	1.526929
C7	C9	1.522454
C7	H22	1.092623
C7	H21	1.093426
C8	H23	1.095674
C8	H24	1.094602
C8	C10	1.524812
C9	H25	1.089821
C9	H26	1.091024
C10	C11	1.521518
C10	H28	1.094604
C10	H27	1.093047
C11	H31	1.091563
C11	H30	1.090748
C11	H29	1.091612
C12	C13	1.452882
C13	H32	1.079134
C13	C14	1.342961
C14	H33	1.079914

Solvation input


CPCM Dielectric	-0.02619291Eh
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	-958.85521299	Eh
Nuclear Repulsion	991.21199947	Eh
Electronic Energy	-1950.06721245	Eh
One Electron Energy	-3276.90693194	Eh
Two Electron Energy	1326.83971949	Eh
Potential Energy	-1914.37295096	Eh
Kinetic Energy	955.51773797	Eh
Virial Ratio	2.00349284
Dispersion correction	-0.012690543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.25533	-36.33143	-0.07610
y	-3.04931	1.80701	-1.24230
z	4.25517	-6.16427	-1.90911
μ [Debye]			5.79273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85521299	Eh
Final Single Point Energy	-958.86790353
CPCM Dielectric	-0.02619291	Eh
Nuclear Repulsion	991.21199947	Eh
Dispersion correction	-0.012690543	Eh

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