octhilinone_CONF251_gas

Title:	octhilinone_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380389
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_CONF251_gas
S	-2.076872	0.525561	1.094963
O	-1.321915	0.139923	-2.574998
N	-1.788098	-0.275685	-0.368193
C	1.268636	-0.914756	-0.010962
C	0.670841	-2.318585	0.023007
C	2.790597	-0.937625	-0.088657
C	-0.786789	-2.413530	0.464604
C	3.416256	0.435342	-0.322814
C	-1.812181	-1.722164	-0.428285
C	3.050095	1.500317	0.709108
C	3.423422	1.127867	2.137729
C	-1.549695	0.547279	-1.455835
C	-1.614632	1.932606	-0.991206
C	-1.880203	2.044498	0.316340
H	0.951254	-0.360751	0.878619
H	0.883584	-0.365336	-0.872222
H	1.260013	-2.935644	0.709374
H	0.781974	-2.782207	-0.962285
H	3.097893	-1.601231	-0.903204
H	3.194696	-1.386871	0.824441
H	-0.883564	-2.048504	1.493033
H	-1.069661	-3.468997	0.504758
H	3.122599	0.791572	-1.314832
H	4.505259	0.327752	-0.350991
H	-2.816689	-2.070484	-0.171117
H	-1.645583	-1.977854	-1.475051
H	3.553423	2.432088	0.437676
H	1.979631	1.718651	0.655596
H	4.483434	0.879265	2.218126
H	3.226779	1.950674	2.825590
H	2.857826	0.266024	2.495598
H	-1.455746	2.761137	-1.663305
H	-1.977588	2.950105	0.895688

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	1.692989
S1	C14	1.718168
O2	C12	1.212579
N3	C12	1.384583
N3	C9	1.447927
C4	H16	1.091740
C4	C6	1.524114
C4	H15	1.094992
C4	C5	1.526188
C5	C7	1.526010
C5	H18	1.094576
C5	H17	1.094982
C6	C8	1.526865
C6	H19	1.094665
C6	H20	1.094927
C7	H21	1.095571
C7	H22	1.093453
C7	C9	1.525341
C8	C10	1.527452
C8	H23	1.094182
C8	H24	1.094668
C9	H26	1.090345
C9	H25	1.093846
C10	C11	1.522843
C10	H28	1.093813
C10	H27	1.093257
C11	H29	1.091738
C11	H30	1.090336
C11	H31	1.091211
C12	C13	1.462610
C13	C14	1.338927
C13	H32	1.078622
C14	H33	1.079468

Total SCF energy

	Value	Units
Total Energy	-958.84242146	Eh
Nuclear Repulsion	1056.78317481	Eh
Electronic Energy	-2015.62559627	Eh
One Electron Energy	-3407.89952413	Eh
Two Electron Energy	1392.27392786	Eh
Potential Energy	-1914.37364130	Eh
Kinetic Energy	955.53121984	Eh
Virial Ratio	2.00346530
Dispersion correction	-0.015099397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98970	-23.17745	-0.18775
y	-4.76750	4.94705	0.17954
z	5.83015	-4.52859	1.30156
μ [Debye]			3.37356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84242146	Eh
Final Single Point Energy	-958.85752086
Nuclear Repulsion	1056.78317481	Eh
Dispersion correction	-0.015099397	Eh

Report data

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