octhilinone_CONF202_gas

Title:	octhilinone_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380402
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_CONF202_gas
S	-2.311211	1.084567	-1.524725
O	-3.303593	-1.083670	1.385758
N	-2.335796	-0.278604	-0.523298
C	2.075850	-0.473109	0.359335
C	0.743870	-0.357804	-0.371737
C	3.036673	0.658298	0.012953
C	-0.215337	-1.490256	-0.033487
C	4.341815	0.643243	0.802678
C	-1.527974	-1.450327	-0.803512
C	5.229601	-0.567162	0.536502
C	6.560411	-0.488646	1.270596
C	-3.175464	-0.193724	0.572139
C	-3.836736	1.110766	0.529014
C	-3.465323	1.860780	-0.516998
H	2.531517	-1.439933	0.124650
H	1.896552	-0.478518	1.440120
H	0.925578	-0.340830	-1.452858
H	0.285313	0.604871	-0.126778
H	2.531433	1.613813	0.185605
H	3.260673	0.628594	-1.059158
H	-0.434461	-1.495670	1.036961
H	0.261338	-2.451260	-0.252306
H	4.118992	0.700363	1.873898
H	4.906244	1.551172	0.567217
H	-2.133760	-2.321799	-0.552189
H	-1.343718	-1.490003	-1.879937
H	4.712509	-1.484325	0.830136
H	5.409030	-0.653207	-0.539957
H	7.127574	0.394200	0.970748
H	6.413601	-0.430672	2.350429
H	7.181656	-1.361953	1.070695
H	-4.550239	1.409230	1.280760
H	-3.804262	2.854141	-0.769335

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	1.691655
S1	C14	1.717555
O2	C12	1.212599
N3	C12	1.382834
N3	C9	1.450528
C4	H15	1.094284
C4	H16	1.095570
C4	C6	1.524219
C4	C5	1.523789
C5	H17	1.096416
C5	C7	1.522149
C5	H18	1.094085
C6	H20	1.095664
C6	H19	1.094571
C6	C8	1.525545
C7	H22	1.094819
C7	H21	1.092659
C7	C9	1.522350
C8	H24	1.094695
C8	H23	1.095639
C8	C10	1.524498
C9	H26	1.092802
C9	H25	1.090689
C10	H27	1.093066
C10	H28	1.094697
C10	C11	1.521878
C11	H30	1.091308
C11	H31	1.090216
C11	H29	1.091329
C12	C13	1.463159
C13	H32	1.078559
C13	C14	1.339630
C14	H33	1.079500

Total SCF energy

	Value	Units
Total Energy	-958.84579415	Eh
Nuclear Repulsion	983.98952721	Eh
Electronic Energy	-1942.83532136	Eh
One Electron Energy	-3262.23838781	Eh
Two Electron Energy	1319.40306646	Eh
Potential Energy	-1914.38214051	Eh
Kinetic Energy	955.53634635	Eh
Virial Ratio	2.00346345
Dispersion correction	-0.012366654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.10045	-36.65747	0.44298
y	-4.00851	4.86111	0.85260
z	4.89422	-5.89805	-1.00383
μ [Debye]			3.53193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84579415	Eh
Final Single Point Energy	-958.85816081
Nuclear Repulsion	983.98952721	Eh
Dispersion correction	-0.012366654	Eh

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