octhilinone_CONF127_gas

Title:	octhilinone_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380434
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_CONF127_gas
S	-2.788110	0.086963	-1.462350
O	-1.605824	0.611724	2.076830
N	-2.099231	-0.308941	0.033024
C	1.453602	-0.981750	0.796032
C	0.781737	-1.042128	-0.571954
C	2.684874	-0.079679	0.835429
C	-0.405105	-1.996819	-0.642817
C	3.864703	-0.591127	0.014397
C	-1.575887	-1.637939	0.266226
C	5.146715	0.216175	0.202039
C	5.051179	1.653525	-0.292270
C	-2.068950	0.718376	0.960881
C	-2.681508	1.895101	0.344292
C	-3.092597	1.686129	-0.912661
H	1.738025	-1.994259	1.106098
H	0.739991	-0.621149	1.540231
H	1.505468	-1.356608	-1.328211
H	0.464457	-0.036002	-0.865320
H	3.004165	0.029369	1.876718
H	2.398808	0.923662	0.505237
H	-0.083037	-3.007567	-0.374415
H	-0.754866	-2.063834	-1.678006
H	3.609278	-0.605864	-1.050097
H	4.059194	-1.632517	0.291553
H	-1.283119	-1.659867	1.315061
H	-2.379711	-2.369767	0.147104
H	5.424482	0.211241	1.260600
H	5.961966	-0.287695	-0.323989
H	4.306779	2.227710	0.259803
H	6.004063	2.172416	-0.184641
H	4.776110	1.688649	-1.348173
H	-2.776230	2.826766	0.879367
H	-3.569999	2.390610	-1.576703

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	1.718197
S1	N3	1.693351
O2	C12	1.212931
N3	C9	1.447241
N3	C12	1.384636
C4	C5	1.525265
C4	H15	1.096454
C4	C6	1.526864
C4	H16	1.092294
C5	H17	1.092982
C5	H18	1.094998
C5	C7	1.524812
C6	H19	1.094587
C6	C8	1.525670
C6	H20	1.094328
C7	H21	1.094248
C7	H22	1.094733
C7	C9	1.525085
C8	H24	1.095050
C8	H23	1.094809
C8	C10	1.526598
C9	H26	1.093570
C9	H25	1.089150
C10	H27	1.094409
C10	C11	1.522972
C10	H28	1.093263
C11	H30	1.090330
C11	H31	1.091709
C11	H29	1.090231
C12	C13	1.462905
C13	H32	1.078553
C13	C14	1.338878
C14	H33	1.079425

Total SCF energy

	Value	Units
Total Energy	-958.84479594	Eh
Nuclear Repulsion	1016.48215495	Eh
Electronic Energy	-1975.32695089	Eh
One Electron Energy	-3327.39138583	Eh
Two Electron Energy	1352.06443494	Eh
Potential Energy	-1914.37591013	Eh
Kinetic Energy	955.53111419	Eh
Virial Ratio	2.00346790
Dispersion correction	-0.013591663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.23101	-31.59887	-0.36786
y	-3.22598	3.11184	-0.11414
z	0.55856	-1.83280	-1.27424
μ [Debye]			3.38359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84479594	Eh
Final Single Point Energy	-958.8583876
Nuclear Repulsion	1016.48215495	Eh
Dispersion correction	-0.013591663	Eh

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