octhilinone_CONF555_gas

Title:	octhilinone_CONF555_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380312
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_CONF555_gas
S	-1.194403	1.768419	-0.883469
O	-3.443743	-0.791143	0.715284
N	-1.619407	0.414653	0.038999
C	2.127493	-1.954612	0.527737
C	0.832140	-2.529488	-0.043539
C	2.913165	-1.098846	-0.458884
C	-0.168239	-1.499719	-0.562218
C	4.285505	-0.666706	0.052767
C	-0.607047	-0.507234	0.506551
C	4.270935	0.162615	1.335570
C	3.455941	1.444630	1.231931
C	-2.977347	0.167944	0.139143
C	-3.678718	1.245490	-0.559842
C	-2.855376	2.130433	-1.136685
H	2.758013	-2.786047	0.858228
H	1.911145	-1.380142	1.433798
H	0.345280	-3.140060	0.722616
H	1.076871	-3.214022	-0.860739
H	2.332012	-0.214205	-0.737977
H	3.048532	-1.662142	-1.387794
H	-1.054863	-2.019766	-0.931677
H	0.246892	-0.957833	-1.416914
H	4.787462	-0.092552	-0.732226
H	4.901398	-1.556826	0.214594
H	0.238805	0.073268	0.883129
H	-1.035163	-1.033899	1.360637
H	3.899291	-0.440114	2.168714
H	5.302585	0.414268	1.594484
H	3.559470	2.052022	2.131218
H	3.778254	2.053111	0.384548
H	2.390742	1.243872	1.102438
H	-4.755832	1.287778	-0.597999
H	-3.123968	3.005538	-1.708725

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	1.718722
S1	N3	1.692412
O2	C12	1.212152
N3	C12	1.383797
N3	C9	1.446843
C4	H15	1.094561
C4	H16	1.094426
C4	C6	1.524151
C4	C5	1.527998
C5	H18	1.093753
C5	C7	1.526503
C5	H17	1.093995
C6	H19	1.094633
C6	C8	1.527039
C6	H20	1.094760
C7	C9	1.523104
C7	H22	1.093837
C7	H21	1.092269
C8	H24	1.094452
C8	H23	1.094453
C8	C10	1.527602
C9	H25	1.092822
C9	H26	1.090927
C10	C11	1.522668
C10	H28	1.093008
C10	H27	1.093403
C11	H29	1.090119
C11	H30	1.091876
C11	H31	1.091660
C12	C13	1.463423
C13	H32	1.078619
C13	C14	1.339315
C14	H33	1.079435

Total SCF energy

	Value	Units
Total Energy	-958.84328746	Eh
Nuclear Repulsion	1020.18120822	Eh
Electronic Energy	-1979.02449568	Eh
One Electron Energy	-3334.46845497	Eh
Two Electron Energy	1355.44395928	Eh
Potential Energy	-1914.37492855	Eh
Kinetic Energy	955.53164109	Eh
Virial Ratio	2.00346576
Dispersion correction	-0.014017360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18461	-27.25494	0.92967
y	-8.25438	9.08525	0.83086
z	4.19096	-4.86294	-0.67198
μ [Debye]			3.60018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84328746	Eh
Final Single Point Energy	-958.85730482
Nuclear Repulsion	1020.18120822	Eh
Dispersion correction	-0.014017360	Eh

Report data

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