octhilinone_CONF230_gas

Title:	octhilinone_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380394
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_CONF230_gas
S	-2.665646	-0.243834	1.035974
O	-0.699346	1.017405	-1.920402
N	-1.867742	-0.307475	-0.455530
C	1.009655	-1.206309	0.957126
C	0.738875	-1.892279	-0.381008
C	2.350565	-0.477727	1.006610
C	-0.662964	-2.498147	-0.504735
C	2.352551	0.837832	0.234173
C	-1.693865	-1.571290	-1.139616
C	3.674482	1.597493	0.299789
C	4.828342	0.894746	-0.402668
C	-1.317770	0.888579	-0.885007
C	-1.623943	1.906252	0.120840
C	-2.317228	1.433327	1.164622
H	0.977339	-1.965551	1.744750
H	0.213179	-0.497230	1.199636
H	1.481224	-2.685606	-0.506036
H	0.905749	-1.198500	-1.209003
H	3.134717	-1.144051	0.632565
H	2.607732	-0.269111	2.050061
H	-1.013653	-2.839853	0.474931
H	-0.629118	-3.392350	-1.132707
H	1.557882	1.473611	0.637861
H	2.087749	0.668855	-0.813461
H	-2.663231	-2.071220	-1.213106
H	-1.390395	-1.316566	-2.155253
H	3.533982	2.583644	-0.150020
H	3.938719	1.779533	1.346398
H	5.074618	-0.058900	0.065041
H	4.586439	0.694876	-1.448009
H	5.732194	1.504430	-0.385703
H	-1.304933	2.929881	0.002869
H	-2.663738	1.980677	2.028031

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	1.692715
S1	C14	1.717793
O2	C12	1.212884
N3	C12	1.384726
N3	C9	1.447562
C4	C6	1.526866
C4	H15	1.094461
C4	H16	1.093608
C4	C5	1.527900
C5	H18	1.093047
C5	C7	1.532167
C5	H17	1.093655
C6	H20	1.094735
C6	H19	1.094893
C6	C8	1.525568
C7	H21	1.095213
C7	H22	1.093203
C7	C9	1.524761
C8	C10	1.526071
C8	H23	1.094841
C8	H24	1.093714
C9	H26	1.090182
C9	H25	1.093161
C10	H28	1.094692
C10	C11	1.522725
C10	H27	1.092960
C11	H30	1.091422
C11	H31	1.090390
C11	H29	1.090341
C12	C13	1.463260
C13	C14	1.339322
C13	H32	1.078657
C14	H33	1.079415

Total SCF energy

	Value	Units
Total Energy	-958.84232098	Eh
Nuclear Repulsion	1058.98118035	Eh
Electronic Energy	-2017.82350133	Eh
One Electron Energy	-3412.46521541	Eh
Two Electron Energy	1394.64171407	Eh
Potential Energy	-1914.37154978	Eh
Kinetic Energy	955.52922880	Eh
Virial Ratio	2.00346729
Dispersion correction	-0.015690586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.29762	-25.95477	-0.65715
y	-3.50385	3.10897	-0.39488
z	0.79073	0.30106	1.09180
μ [Debye]			3.39098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84232098	Eh
Final Single Point Energy	-958.85801156
Nuclear Repulsion	1058.98118035	Eh
Dispersion correction	-0.015690586	Eh

Report data

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