octhilinone_CONF146_gas

Title:	octhilinone_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380425
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_CONF146_gas
S	-2.977675	-0.802221	-0.838882
O	-1.333463	2.210755	0.713425
N	-2.109736	0.090541	0.308031
C	1.946007	-1.698979	-0.050687
C	0.770780	-0.778123	0.254933
C	3.005542	-1.075770	-0.956614
C	-0.330127	-1.485107	1.033810
C	3.670622	0.188393	-0.417582
C	-1.484024	-0.572786	1.431467
C	4.408123	-0.004513	0.901926
C	5.145429	1.250093	1.347817
C	-1.953639	1.436304	0.017664
C	-2.657393	1.704989	-1.237066
C	-3.222615	0.617420	-1.775806
H	1.569679	-2.605873	-0.534894
H	2.400904	-2.034447	0.886569
H	0.365921	-0.391021	-0.685501
H	1.105016	0.096471	0.820163
H	2.549527	-0.848430	-1.925312
H	3.778630	-1.824079	-1.158313
H	0.080949	-1.911877	1.953917
H	-0.706444	-2.334486	0.453499
H	2.930666	0.987184	-0.307062
H	4.380335	0.550749	-1.168068
H	-1.131108	0.225234	2.084842
H	-2.241545	-1.132393	1.986506
H	3.705381	-0.304153	1.684529
H	5.117923	-0.832045	0.802582
H	4.455787	2.083596	1.490150
H	5.671549	1.094023	2.289836
H	5.883357	1.559655	0.605859
H	-2.691247	2.694837	-1.664062
H	-3.790875	0.554066	-2.691351

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	1.692853
S1	C14	1.718489
O2	C12	1.211807
N3	C12	1.385553
N3	C9	1.446937
C4	H16	1.094495
C4	C6	1.526993
C4	H15	1.094777
C4	C5	1.523987
C5	H18	1.093670
C5	C7	1.522653
C5	H17	1.094612
C6	H20	1.094675
C6	H19	1.094536
C6	C8	1.526760
C7	C9	1.523791
C7	H21	1.094401
C7	H22	1.095363
C8	C10	1.523884
C8	H24	1.094634
C8	H23	1.094448
C9	H26	1.093191
C9	H25	1.090085
C10	C11	1.521997
C10	H27	1.093663
C10	H28	1.094758
C11	H31	1.091269
C11	H30	1.090211
C11	H29	1.091143
C12	C13	1.463492
C13	C14	1.338851
C13	H32	1.078550
C14	H33	1.079424

Total SCF energy

	Value	Units
Total Energy	-958.84539893	Eh
Nuclear Repulsion	1012.85129808	Eh
Electronic Energy	-1971.69669701	Eh
One Electron Energy	-3320.08302601	Eh
Two Electron Energy	1348.38632900	Eh
Potential Energy	-1914.38137192	Eh
Kinetic Energy	955.53597299	Eh
Virial Ratio	2.00346342
Dispersion correction	-0.013278675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.50247	-31.99065	-0.48818
y	-4.17060	3.09494	-1.07566
z	4.62245	-5.28892	-0.66647
μ [Debye]			3.44744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84539893	Eh
Final Single Point Energy	-958.85867761
Nuclear Repulsion	1012.85129808	Eh
Dispersion correction	-0.013278675	Eh

Report data

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