octhilinone_CONF118_water

Title:	octhilinone_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380114
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_CONF118_water
S	-2.884560	0.953313	1.013671
O	-2.878374	-0.260575	-2.550792
N	-2.238179	0.453365	-0.471139
C	2.039105	-0.491188	0.413051
C	1.067739	-1.472683	-0.233517
C	3.493072	-0.911917	0.242248
C	-0.405932	-1.152132	-0.008734
C	4.483400	0.062853	0.865289
C	-0.815284	0.191215	-0.596747
C	5.934682	-0.365474	0.689116
C	6.922874	0.609760	1.310172
C	-3.169627	0.162687	-1.433813
C	-4.492882	0.443928	-0.902201
C	-4.471223	0.856753	0.375073
H	1.807414	-0.399109	1.479835
H	1.909212	0.508015	-0.014132
H	1.261674	-2.474434	0.160085
H	1.266994	-1.526770	-1.308684
H	3.713992	-1.017261	-0.825495
H	3.636946	-1.905472	0.680430
H	-0.626607	-1.167480	1.063149
H	-1.017679	-1.934311	-0.465109
H	4.264799	0.172160	1.933164
H	4.342705	1.055918	0.424575
H	-0.578391	0.232058	-1.660064
H	-0.276582	1.015385	-0.127800
H	6.074625	-1.357335	1.129607
H	6.151857	-0.475238	-0.377781
H	6.834434	1.602432	0.864504
H	6.754074	0.716275	2.383445
H	7.953210	0.279283	1.171947
H	-5.389145	0.318262	-1.490231
H	-5.311062	1.124645	0.999128

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	1.713076
S1	N3	1.694821
O2	C12	1.229480
N3	C12	1.370704
N3	C9	1.452284
C4	C6	1.523222
C4	H15	1.095531
C4	H16	1.094424
C4	C5	1.524774
C5	H18	1.094811
C5	C7	1.524791
C5	H17	1.093635
C6	C8	1.522861
C6	H20	1.095379
C6	H19	1.095435
C7	H21	1.094471
C7	H22	1.092848
C7	C9	1.522468
C8	H24	1.095537
C8	H23	1.095487
C8	C10	1.523391
C9	H25	1.090151
C9	H26	1.090581
C10	H27	1.094260
C10	H28	1.094295
C10	C11	1.520959
C11	H31	1.090832
C11	H30	1.091675
C11	H29	1.091714
C12	C13	1.453517
C13	H32	1.079286
C13	C14	1.342506
C14	H33	1.080065

Solvation input


CPCM Dielectric	-0.02604702Eh
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	-958.85728019	Eh
Nuclear Repulsion	962.84782818	Eh
Electronic Energy	-1921.70510838	Eh
One Electron Energy	-3219.99596401	Eh
Two Electron Energy	1298.29085564	Eh
Potential Energy	-1914.37466035	Eh
Kinetic Energy	955.51738016	Eh
Virial Ratio	2.00349538
Dispersion correction	-0.011658964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.12484	-40.13623	-0.01139
y	-5.15994	5.74165	0.58171
z	5.59499	-3.41968	2.17532
μ [Debye]			5.72357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85728019	Eh
Final Single Point Energy	-958.86893916
CPCM Dielectric	-0.02604702	Eh
Nuclear Repulsion	962.84782818	Eh
Dispersion correction	-0.011658964	Eh

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