octhilinone_CONF14_gas

Title:	octhilinone_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380428
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_CONF14_gas
S	-3.114779	-0.276285	0.591028
O	-0.378526	1.373162	-1.407772
N	-1.813380	-0.164654	-0.486766
C	1.547962	-1.308814	0.120300
C	0.306773	-1.869013	0.804164
C	2.631980	-0.906416	1.114201
C	-0.757244	-2.391179	-0.154346
C	3.830422	-0.213250	0.471044
C	-1.298565	-1.353353	-1.132941
C	3.538929	1.201239	-0.019581
C	4.750409	1.858032	-0.665315
C	-1.308026	1.110708	-0.673033
C	-2.091616	2.027204	0.154858
C	-3.057449	1.420046	0.855696
H	1.274879	-0.448236	-0.493711
H	1.955736	-2.057246	-0.569612
H	-0.128375	-1.102432	1.453136
H	0.597227	-2.687952	1.469483
H	2.971469	-1.798413	1.649977
H	2.201680	-0.245906	1.875389
H	-1.583641	-2.822458	0.419600
H	-0.350012	-3.214309	-0.749123
H	4.198598	-0.822357	-0.362295
H	4.651316	-0.171106	1.193848
H	-2.081071	-1.797674	-1.754328
H	-0.518341	-1.006337	-1.809310
H	2.708353	1.198036	-0.729460
H	3.202703	1.807840	0.827016
H	5.589462	1.919367	0.030374
H	5.088606	1.293604	-1.536049
H	4.524796	2.870883	-0.999460
H	-1.883940	3.085388	0.175533
H	-3.764131	1.873013	1.534312

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	1.717811
S1	N3	1.693441
O2	C12	1.213546
N3	C12	1.384423
N3	C9	1.447612
C4	H16	1.096544
C4	H15	1.091869
C4	C6	1.524749
C4	C5	1.523825
C5	H18	1.094383
C5	C7	1.524313
C5	H17	1.094607
C6	C8	1.526563
C6	H19	1.094517
C6	H20	1.095828
C7	H21	1.094691
C7	C9	1.525700
C7	H22	1.094139
C8	H24	1.094572
C8	H23	1.095910
C8	C10	1.525274
C9	H26	1.089332
C9	H25	1.093553
C10	C11	1.521852
C10	H28	1.094413
C10	H27	1.092609
C11	H29	1.091675
C11	H31	1.090147
C11	H30	1.091391
C12	C13	1.462663
C13	C14	1.338898
C13	H32	1.078569
C14	H33	1.079397

Total SCF energy

	Value	Units
Total Energy	-958.84604602	Eh
Nuclear Repulsion	1033.00383745	Eh
Electronic Energy	-1991.84988346	Eh
One Electron Energy	-3360.55198597	Eh
Two Electron Energy	1368.70210251	Eh
Potential Energy	-1914.37740747	Eh
Kinetic Energy	955.53136145	Eh
Virial Ratio	2.00346894
Dispersion correction	-0.013942888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.39422	-28.43442	-1.04021
y	-3.97271	3.44223	-0.53048
z	1.33760	-0.55608	0.78152
μ [Debye]			3.57139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84604602	Eh
Final Single Point Energy	-958.8599889
Nuclear Repulsion	1033.00383745	Eh
Dispersion correction	-0.013942888	Eh

Report data

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