octhilinone_CONF355_gas

Title:	octhilinone_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380363
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_CONF355_gas
S	-1.413083	1.512912	0.149060
O	-3.583312	-1.258134	-1.181000
N	-1.830896	0.149390	-0.762046
C	1.761294	-0.476326	0.106276
C	0.580963	-1.420895	0.300902
C	2.543453	-0.245477	1.393781
C	-0.205716	-1.723992	-0.969709
C	3.644345	0.806080	1.277966
C	-0.872890	-0.518749	-1.621815
C	4.723211	0.510984	0.237895
C	5.470267	-0.793212	0.480287
C	-3.132543	-0.289868	-0.606750
C	-3.800950	0.612823	0.330874
C	-3.005268	1.587978	0.789486
H	1.418898	0.493964	-0.271077
H	2.419693	-0.883049	-0.668574
H	-0.089656	-1.018272	1.066105
H	0.950990	-2.367129	0.706347
H	2.964187	-1.195399	1.737840
H	1.845981	0.067600	2.176783
H	-0.976156	-2.467902	-0.758065
H	0.458077	-2.173592	-1.715052
H	4.120661	0.924921	2.256168
H	3.186546	1.773323	1.048080
H	-1.413605	-0.838011	-2.513460
H	-0.134935	0.215692	-1.949177
H	4.285198	0.501074	-0.763998
H	5.437284	1.338560	0.237089
H	4.814766	-1.661004	0.395720
H	6.276826	-0.926760	-0.240880
H	5.914233	-0.814734	1.477242
H	-4.835406	0.479385	0.605337
H	-3.258118	2.372089	1.486909

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	1.692298
S1	C14	1.717799
O2	C12	1.212640
N3	C12	1.382516
N3	C9	1.450306
C4	H16	1.095128
C4	C6	1.524052
C4	H15	1.095944
C4	C5	1.524228
C5	H18	1.093922
C5	C7	1.524855
C5	H17	1.094244
C6	H20	1.094338
C6	H19	1.094416
C6	C8	1.526810
C7	H21	1.091684
C7	C9	1.524131
C7	H22	1.094668
C8	C10	1.527344
C8	H23	1.094477
C8	H24	1.094526
C9	H25	1.090565
C9	H26	1.091397
C10	H27	1.093500
C10	H28	1.093061
C10	C11	1.522424
C11	H31	1.091553
C11	H29	1.090824
C11	H30	1.090163
C12	C13	1.463133
C13	H32	1.078534
C13	C14	1.339538
C14	H33	1.079427

Total SCF energy

	Value	Units
Total Energy	-958.84406160	Eh
Nuclear Repulsion	1020.31575013	Eh
Electronic Energy	-1979.15981174	Eh
One Electron Energy	-3334.78470695	Eh
Two Electron Energy	1355.62489521	Eh
Potential Energy	-1914.37927320	Eh
Kinetic Energy	955.53521159	Eh
Virial Ratio	2.00346282
Dispersion correction	-0.013853759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.47190	-30.61983	0.85207
y	-5.92642	6.91034	0.98392
z	4.00339	-3.40074	0.60265
μ [Debye]			3.64580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8440616	Eh
Final Single Point Energy	-958.85791536
Nuclear Repulsion	1020.31575013	Eh
Dispersion correction	-0.013853759	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License