octhilinone_CONF352_gas

Title:	octhilinone_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380364
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_CONF352_gas
S	-2.602946	1.568015	0.664488
O	-2.934384	-0.989313	-2.078922
N	-2.112290	0.548807	-0.594179
C	2.224785	-1.643474	0.656403
C	1.480805	-0.723190	-0.303753
C	3.661927	-1.948217	0.239810
C	0.012076	-0.554639	0.062750
C	4.579056	-0.734363	0.110009
C	-0.709764	0.376176	-0.902173
C	4.743887	0.069643	1.394452
C	5.749688	1.203207	1.250550
C	-3.122860	-0.184093	-1.192617
C	-4.385722	0.201882	-0.562136
C	-4.238456	1.100943	0.419725
H	1.679544	-2.588770	0.734816
H	2.207474	-1.209707	1.660953
H	1.557960	-1.121651	-1.321460
H	1.962161	0.260308	-0.326882
H	3.646191	-2.482322	-0.715160
H	4.096834	-2.643467	0.964489
H	-0.071952	-0.167567	1.083659
H	-0.488703	-1.526468	0.055291
H	4.222263	-0.074563	-0.687331
H	5.564058	-1.080028	-0.218697
H	-0.667073	-0.023602	-1.915862
H	-0.228531	1.357899	-0.926096
H	3.780180	0.482962	1.705571
H	5.057487	-0.599610	2.201777
H	6.737735	0.824436	0.984122
H	5.447432	1.903101	0.469548
H	5.853264	1.769269	2.176476
H	-5.326845	-0.221515	-0.876203
H	-5.010503	1.538926	1.034044

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	1.718417
S1	N3	1.692268
O2	C12	1.212204
N3	C9	1.446285
N3	C12	1.384385
C4	H15	1.094084
C4	H16	1.094337
C4	C6	1.527022
C4	C5	1.523919
C5	C7	1.523121
C5	H17	1.095651
C5	H18	1.095220
C6	C8	1.526897
C6	H19	1.094296
C6	H20	1.094384
C7	H21	1.095053
C7	H22	1.093292
C7	C9	1.522677
C8	H23	1.094709
C8	H24	1.094423
C8	C10	1.524267
C9	H25	1.090509
C9	H26	1.093589
C10	C11	1.522272
C10	H27	1.093782
C10	H28	1.094540
C11	H31	1.090180
C11	H30	1.091409
C11	H29	1.091187
C12	C13	1.463319
C13	C14	1.339421
C13	H32	1.078710
C14	H33	1.079478

Total SCF energy

	Value	Units
Total Energy	-958.84544636	Eh
Nuclear Repulsion	975.40732256	Eh
Electronic Energy	-1934.25276892	Eh
One Electron Energy	-3244.99167360	Eh
Two Electron Energy	1310.73890468	Eh
Potential Energy	-1914.37701197	Eh
Kinetic Energy	955.53156561	Eh
Virial Ratio	2.00346810
Dispersion correction	-0.012160858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.53097	-37.34439	0.18659
y	-5.51493	6.31931	0.80438
z	5.65865	-4.56450	1.09415
μ [Debye]			3.48421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84544636	Eh
Final Single Point Energy	-958.85760722
Nuclear Repulsion	975.40732256	Eh
Dispersion correction	-0.012160858	Eh

Report data

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