octhilinone_CONF17_gas

Title:	octhilinone_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380418
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_CONF17_gas
S	-3.006510	0.011583	1.053163
O	-2.093058	0.512180	-2.567124
N	-2.412501	-0.386709	-0.480906
C	1.888717	-1.016679	0.445065
C	0.567018	-0.779966	-0.274263
C	2.936297	0.043974	0.134311
C	-0.471516	-1.846808	0.042409
C	4.252127	-0.174631	0.869466
C	-1.782891	-1.668614	-0.712522
C	5.301717	0.882692	0.551451
C	6.611778	0.662829	1.293667
C	-2.493788	0.620846	-1.428795
C	-3.130987	1.776184	-0.795855
C	-3.437691	1.577871	0.492159
H	2.280889	-2.003840	0.176694
H	1.713184	-1.047645	1.526263
H	0.732987	-0.741675	-1.355549
H	0.179917	0.205063	0.003436
H	2.538730	1.032540	0.388276
H	3.121154	0.065020	-0.945078
H	-0.659611	-1.871369	1.121322
H	-0.078556	-2.835657	-0.213015
H	4.648421	-1.165399	0.621072
H	4.067816	-0.188784	1.949496
H	-2.484138	-2.467417	-0.456786
H	-1.613586	-1.722088	-1.788063
H	5.488636	0.893209	-0.526602
H	4.903558	1.872236	0.795701
H	7.347322	1.428369	1.045584
H	6.463997	0.687360	2.374687
H	7.049168	-0.305755	1.045931
H	-3.315702	2.687766	-1.342004
H	-3.908074	2.270915	1.173246

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	1.718692
S1	N3	1.692587
O2	C12	1.211687
N3	C9	1.446836
N3	C12	1.385737
C4	C6	1.522819
C4	H15	1.095586
C4	H16	1.095792
C4	C5	1.523271
C5	H17	1.094619
C5	C7	1.522165
C5	H18	1.094187
C6	H20	1.095306
C6	C8	1.523040
C6	H19	1.095363
C7	H22	1.094295
C7	H21	1.095462
C7	C9	1.523607
C8	H24	1.095735
C8	H23	1.095614
C8	C10	1.523386
C9	H26	1.090097
C9	H25	1.093268
C10	H28	1.094251
C10	H27	1.094188
C10	C11	1.521671
C11	H29	1.090239
C11	H30	1.091350
C11	H31	1.091255
C12	C13	1.463366
C13	C14	1.338796
C13	H32	1.078601
C14	H33	1.079560

Total SCF energy

	Value	Units
Total Energy	-958.84737913	Eh
Nuclear Repulsion	983.44368084	Eh
Electronic Energy	-1942.29105997	Eh
One Electron Energy	-3261.20248088	Eh
Two Electron Energy	1318.91142091	Eh
Potential Energy	-1914.38575578	Eh
Kinetic Energy	955.53837665	Eh
Virial Ratio	2.00346297
Dispersion correction	-0.012223923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.29731	-36.51384	-0.21653
y	-3.07471	2.99439	-0.08031
z	5.26046	-3.94197	1.31849
μ [Debye]			3.40236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84737913	Eh
Final Single Point Energy	-958.85960306
Nuclear Repulsion	983.44368084	Eh
Dispersion correction	-0.012223923	Eh

Report data

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