octhilinone_CONF46_gas

Title:	octhilinone_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380336
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_CONF46_gas
S	-3.046028	-0.036372	0.996770
O	-1.421531	0.670067	-2.329149
N	-2.115710	-0.335785	-0.386298
C	1.547317	-0.683656	-0.610841
C	0.689327	-0.846282	0.639909
C	2.708475	0.292339	-0.438704
C	-0.406503	-1.898548	0.512798
C	3.796106	-0.179140	0.519364
C	-1.455045	-1.612124	-0.556957
C	4.976566	0.780367	0.602812
C	6.060457	0.303545	1.558713
C	-2.046744	0.710121	-1.290498
C	-2.845660	1.814110	-0.757817
C	-3.412534	1.540871	0.423973
H	0.926972	-0.336287	-1.439905
H	1.941877	-1.661750	-0.910587
H	0.246320	0.118735	0.906645
H	1.318282	-1.126401	1.488684
H	2.320937	1.261555	-0.106356
H	3.159053	0.474395	-1.418977
H	-0.899893	-2.026362	1.481704
H	0.039866	-2.869882	0.279255
H	4.153815	-1.165046	0.201097
H	3.383596	-0.320501	1.523377
H	-2.203907	-2.408927	-0.568967
H	-1.008942	-1.584126	-1.550265
H	5.402803	0.917781	-0.395589
H	4.620198	1.766908	0.914506
H	6.895835	1.002745	1.601257
H	5.672705	0.192236	2.572780
H	6.458223	-0.665813	1.253509
H	-2.947124	2.745679	-1.291854
H	-4.041969	2.186107	1.017813

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	1.717591
S1	N3	1.693522
O2	C12	1.212968
N3	C9	1.447288
N3	C12	1.384288
C4	H15	1.092172
C4	C6	1.526593
C4	H16	1.096446
C4	C5	1.525441
C5	C7	1.524554
C5	H17	1.094834
C5	H18	1.092918
C6	H20	1.094121
C6	H19	1.095454
C6	C8	1.524181
C7	H22	1.094202
C7	H21	1.094783
C7	C9	1.525075
C8	H23	1.096020
C8	H24	1.094618
C8	C10	1.523517
C9	H26	1.089244
C9	H25	1.093542
C10	C11	1.521817
C10	H28	1.094264
C10	H27	1.094242
C11	H29	1.090205
C11	H31	1.091340
C11	H30	1.091363
C12	C13	1.463150
C13	C14	1.338893
C13	H32	1.078569
C14	H33	1.079428

Total SCF energy

	Value	Units
Total Energy	-958.84585268	Eh
Nuclear Repulsion	1008.32542091	Eh
Electronic Energy	-1967.17127359	Eh
One Electron Energy	-3311.05523540	Eh
Two Electron Energy	1343.88396181	Eh
Potential Energy	-1914.38036287	Eh
Kinetic Energy	955.53451019	Eh
Virial Ratio	2.00346543
Dispersion correction	-0.013268767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.20838	-33.76877	-0.56039
y	-3.60638	3.45896	-0.14742
z	4.97171	-3.77355	1.19816
μ [Debye]			3.38294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84585268	Eh
Final Single Point Energy	-958.85912144
Nuclear Repulsion	1008.32542091	Eh
Dispersion correction	-0.013268767	Eh

Report data

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