octhilinone_CONF10_octanol

Title:	octhilinone_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380276
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_CONF10_octanol
S	-1.421892	0.487779	1.225358
O	-1.606357	0.424299	-2.535841
N	-1.640512	-0.169593	-0.320708
C	1.887531	-2.357807	-0.127523
C	0.576907	-2.215562	-0.899753
C	2.149911	-1.246041	0.888668
C	-0.671321	-2.430010	-0.039518
C	2.327685	0.136605	0.273094
C	-1.870156	-1.596593	-0.472107
C	2.568511	1.230225	1.305484
C	2.761965	2.600416	0.674010
C	-1.492031	0.725174	-1.354042
C	-1.188588	2.034061	-0.792346
C	-1.120631	2.032018	0.547329
H	2.718540	-2.387857	-0.839217
H	1.899220	-3.324473	0.386582
H	0.565536	-2.931551	-1.725249
H	0.548214	-1.232776	-1.376384
H	3.051118	-1.498964	1.455541
H	1.341427	-1.210415	1.625576
H	-0.459352	-2.222189	1.013766
H	-0.970115	-3.480418	-0.068536
H	1.444666	0.407351	-0.313974
H	3.163479	0.113018	-0.435415
H	-2.758702	-1.876781	0.097204
H	-2.101968	-1.762412	-1.523582
H	1.721423	1.262617	1.998037
H	3.444913	0.979422	1.911666
H	2.909800	3.376073	1.427236
H	3.632627	2.614737	0.014749
H	1.895129	2.886792	0.074290
H	-1.030734	2.902773	-1.413768
H	-0.914120	2.866106	1.202182

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	1.694182
S1	C14	1.713230
O2	C12	1.224845
N3	C12	1.374930
N3	C9	1.453268
C4	C5	1.527844
C4	H16	1.094935
C4	H15	1.094526
C4	C6	1.528892
C5	H18	1.092643
C5	H17	1.092801
C5	C7	1.531034
C6	H19	1.094298
C6	H20	1.094509
C6	C8	1.523891
C7	H22	1.092464
C7	H21	1.094316
C7	C9	1.522801
C8	H23	1.094383
C8	H24	1.095944
C8	C10	1.523099
C9	H26	1.089418
C9	H25	1.091849
C10	H27	1.094640
C10	H28	1.094732
C10	C11	1.521055
C11	H30	1.092192
C11	H31	1.092282
C11	H29	1.091260
C12	C13	1.456285
C13	C14	1.341399
C13	H32	1.079696
C14	H33	1.080362

Solvation input


CPCM Dielectric	-0.02022826Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86211534	Eh
Nuclear Repulsion	1082.43046052	Eh
Electronic Energy	-2041.29257586	Eh
One Electron Energy	-3459.16984560	Eh
Two Electron Energy	1417.87726974	Eh
Potential Energy	-1914.37344947	Eh
Kinetic Energy	955.51133413	Eh
Virial Ratio	2.00350679
Dispersion correction	-0.016991023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.09893	-18.82951	0.26942
y	-4.45161	4.43044	-0.02117
z	3.40262	-1.30286	2.09976
μ [Debye]			5.38119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86211534	Eh
Final Single Point Energy	-958.87910636
CPCM Dielectric	-0.02022826	Eh
Nuclear Repulsion	1082.43046052	Eh
Dispersion correction	-0.016991023	Eh

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