octhilinone_CONF206_gas

Title:	octhilinone_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380400
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_CONF206_gas
S	-2.310256	0.088190	-1.887113
O	-3.060529	0.485862	1.778500
N	-2.359404	-0.315305	-0.244669
C	2.051919	-0.849234	0.450507
C	0.659787	-0.939715	-0.162560
C	3.113798	-0.404118	-0.548026
C	-0.392664	-1.387402	0.842168
C	4.532649	-0.382400	0.013159
C	-1.789551	-1.550231	0.259092
C	4.763557	0.652032	1.109079
C	6.207112	0.679642	1.590635
C	-2.956974	0.621646	0.577801
C	-3.405841	1.732606	-0.261344
C	-3.125531	1.564636	-1.560631
H	2.332321	-1.824431	0.864200
H	2.018984	-0.160156	1.299534
H	0.681367	-1.635728	-1.009360
H	0.388910	0.035437	-0.578291
H	2.858985	0.589924	-0.931392
H	3.086858	-1.073875	-1.413357
H	-0.441940	-0.685981	1.678364
H	-0.102357	-2.352281	1.270005
H	5.233824	-0.189449	-0.804847
H	4.786874	-1.377527	0.394783
H	-2.469834	-1.927959	1.023426
H	-1.785849	-2.281592	-0.552569
H	4.482339	1.641466	0.734993
H	4.105276	0.453826	1.958997
H	6.356459	1.425613	2.371392
H	6.505713	-0.287378	1.998886
H	6.892713	0.914916	0.774805
H	-3.912025	2.588741	0.156130
H	-3.350076	2.235351	-2.376177

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	1.717893
S1	N3	1.691995
O2	C12	1.212782
N3	C9	1.450362
N3	C12	1.382543
C4	H16	1.093965
C4	H15	1.095799
C4	C6	1.524068
C4	C5	1.523834
C5	H17	1.096344
C5	H18	1.094133
C5	C7	1.522352
C6	C8	1.525955
C6	H20	1.094577
C6	H19	1.095454
C7	H21	1.092540
C7	H22	1.094675
C7	C9	1.522427
C8	H24	1.095694
C8	H23	1.094537
C8	C10	1.524601
C9	H26	1.092564
C9	H25	1.090720
C10	C11	1.522008
C10	H28	1.093151
C10	H27	1.094533
C11	H29	1.090119
C11	H31	1.091321
C11	H30	1.091311
C12	C13	1.462832
C13	H32	1.078644
C13	C14	1.339752
C14	H33	1.079534

Total SCF energy

	Value	Units
Total Energy	-958.84582392	Eh
Nuclear Repulsion	987.02938818	Eh
Electronic Energy	-1945.87521211	Eh
One Electron Energy	-3268.33546855	Eh
Two Electron Energy	1322.46025645	Eh
Potential Energy	-1914.38129437	Eh
Kinetic Energy	955.53547044	Eh
Virial Ratio	2.00346440
Dispersion correction	-0.012399435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.52417	-35.15592	0.36825
y	-3.59027	3.53102	-0.05924
z	6.58312	-7.91139	-1.32827
μ [Debye]			3.50678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84582392	Eh
Final Single Point Energy	-958.85822336
Nuclear Repulsion	987.02938818	Eh
Dispersion correction	-0.012399435	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License