octhilinone_CONF101_gas

Title:	octhilinone_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380449
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_CONF101_gas
S	-3.065311	-0.489024	-0.077149
O	-0.217526	1.914885	-0.639629
N	-1.518545	0.025740	-0.536978
C	1.534987	-0.734918	1.196988
C	0.292054	-1.622125	1.229685
C	2.731970	-1.364125	0.493759
C	-0.232850	-2.062422	-0.133705
C	4.009942	-0.534375	0.599685
C	-0.570536	-0.920420	-1.085205
C	3.921036	0.875917	0.018491
C	3.523110	0.916930	-1.450072
C	-1.268052	1.375796	-0.360241
C	-2.472964	1.983514	0.204631
C	-3.471758	1.112208	0.393604
H	1.814104	-0.501796	2.229590
H	1.294395	0.226201	0.736593
H	-0.503132	-1.100371	1.769759
H	0.506401	-2.522039	1.813948
H	2.501285	-1.538150	-0.562209
H	2.921317	-2.355105	0.920136
H	-1.114010	-2.695982	0.009971
H	0.499613	-2.697772	-0.638385
H	4.819708	-1.073316	0.097454
H	4.302689	-0.466307	1.652378
H	-0.956259	-1.319551	-2.027629
H	0.318081	-0.339317	-1.330519
H	3.217522	1.479969	0.597197
H	4.894629	1.358018	0.141535
H	4.170718	0.280925	-2.057342
H	2.494043	0.589765	-1.600306
H	3.587791	1.930221	-1.845776
H	-2.518963	3.036279	0.434520
H	-4.453817	1.311399	0.794926

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	1.693786
S1	C14	1.717775
O2	C12	1.213375
N3	C12	1.384425
N3	C9	1.447236
C4	H16	1.092519
C4	H15	1.094769
C4	C6	1.524205
C4	C5	1.527445
C5	H18	1.094145
C5	H17	1.093722
C5	C7	1.525850
C6	H20	1.095304
C6	C8	1.527389
C6	H19	1.094792
C7	H22	1.093103
C7	C9	1.524320
C7	H21	1.094753
C8	H23	1.094721
C8	H24	1.094759
C8	C10	1.527944
C9	H26	1.089725
C9	H25	1.093733
C10	C11	1.522072
C10	H28	1.093364
C10	H27	1.093029
C11	H31	1.089736
C11	H30	1.090223
C11	H29	1.092097
C12	C13	1.462947
C13	C14	1.338833
C13	H32	1.078554
C14	H33	1.079433

Total SCF energy

	Value	Units
Total Energy	-958.84421676	Eh
Nuclear Repulsion	1052.03114625	Eh
Electronic Energy	-2010.87536301	Eh
One Electron Energy	-3398.58589629	Eh
Two Electron Energy	1387.71053327	Eh
Potential Energy	-1914.37348793	Eh
Kinetic Energy	955.52927117	Eh
Virial Ratio	2.00346922
Dispersion correction	-0.015461565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.06752	-27.14087	-1.07336
y	-5.72262	4.96137	-0.76125
z	1.53812	-1.20696	0.33116
μ [Debye]			3.44905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84421676	Eh
Final Single Point Energy	-958.85967833
Nuclear Repulsion	1052.03114625	Eh
Dispersion correction	-0.015461565	Eh

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