octhilinone_CONF72_gas

Title:	octhilinone_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380294
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_CONF72_gas
S	-2.138593	0.352095	1.110371
O	-0.984001	0.262306	-2.474696
N	-1.831515	-0.304742	-0.418902
C	1.177161	-1.255270	0.434083
C	0.478411	-2.366873	-0.343446
C	2.621217	-1.057618	-0.010160
C	-0.979771	-2.614527	0.048267
C	3.352382	0.063156	0.723365
C	-1.999530	-1.722900	-0.652732
C	2.785833	1.455067	0.462386
C	3.602434	2.554103	1.126816
C	-1.290490	0.573896	-1.344037
C	-1.169129	1.881241	-0.697638
C	-1.574185	1.885081	0.579014
H	1.153265	-1.490808	1.504055
H	0.634560	-0.316178	0.323342
H	1.040729	-3.293106	-0.192347
H	0.535306	-2.154098	-1.415450
H	2.640059	-0.854611	-1.086236
H	3.170012	-1.994632	0.128830
H	-1.094656	-2.539998	1.134872
H	-1.254542	-3.642053	-0.205707
H	4.405599	0.051677	0.425291
H	3.344768	-0.136729	1.800741
H	-3.013436	-2.011856	-0.363209
H	-1.929148	-1.852203	-1.732918
H	2.744002	1.629307	-0.617305
H	1.752077	1.512701	0.812785
H	3.184505	3.541349	0.927747
H	3.635771	2.423532	2.209899
H	4.632724	2.555181	0.767011
H	-0.777851	2.737308	-1.224343
H	-1.584602	2.718566	1.264865

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	1.692456
S1	C14	1.717831
O2	C12	1.212194
N3	C12	1.385853
N3	C9	1.447093
C4	H16	1.090217
C4	H15	1.095851
C4	C6	1.523718
C4	C5	1.525931
C5	C7	1.530054
C5	H18	1.094396
C5	H17	1.094048
C6	C8	1.526039
C6	H19	1.095220
C6	H20	1.094755
C7	H21	1.095200
C7	H22	1.093532
C7	C9	1.525223
C8	C10	1.525288
C8	H23	1.094644
C8	H24	1.095788
C9	H26	1.090172
C9	H25	1.093309
C10	H28	1.093047
C10	H27	1.094460
C10	C11	1.521902
C11	H30	1.091434
C11	H29	1.090389
C11	H31	1.091310
C12	C13	1.463459
C13	C14	1.339375
C13	H32	1.078595
C14	H33	1.079443

Total SCF energy

	Value	Units
Total Energy	-958.84377060	Eh
Nuclear Repulsion	1060.20610525	Eh
Electronic Energy	-2019.04987584	Eh
One Electron Energy	-3414.76093896	Eh
Two Electron Energy	1395.71106312	Eh
Potential Energy	-1914.37649596	Eh
Kinetic Energy	955.53272537	Eh
Virial Ratio	2.00346513
Dispersion correction	-0.015401723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.02356	-22.32466	-0.30109
y	-2.99980	3.02703	0.02724
z	4.23608	-2.96032	1.27576
μ [Debye]			3.33252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8437706	Eh
Final Single Point Energy	-958.85917232
Nuclear Repulsion	1060.20610525	Eh
Dispersion correction	-0.015401723	Eh

Report data

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