octhilinone_CONF596_gas

Title:	octhilinone_CONF596_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380303
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_CONF596_gas
S	-1.953859	0.639741	-1.695915
O	-2.254532	0.029744	2.004774
N	-1.951275	-0.232197	-0.245777
C	2.273833	-1.733700	-0.372175
C	0.836119	-1.405632	-0.768500
C	2.711108	-1.188393	0.987258
C	-0.203685	-1.941319	0.206166
C	2.534464	0.318730	1.167161
C	-1.640888	-1.649047	-0.203656
C	3.228733	1.183740	0.117686
C	4.734925	0.972118	0.041067
C	-2.228264	0.506456	0.889615
C	-2.467234	1.889363	0.476977
C	-2.352787	2.077203	-0.844811
H	2.943888	-1.356759	-1.150620
H	2.407178	-2.820173	-0.371435
H	0.644407	-1.819904	-1.764255
H	0.723897	-0.322859	-0.873398
H	3.758989	-1.458029	1.146497
H	2.161713	-1.697778	1.783699
H	-0.045545	-1.537145	1.207966
H	-0.098437	-3.027612	0.294943
H	2.911102	0.592993	2.157463
H	1.468653	0.566310	1.183652
H	-2.332138	-2.109990	0.503243
H	-1.858547	-2.075501	-1.185860
H	2.785818	1.007171	-0.867177
H	3.025074	2.233578	0.345201
H	4.989683	-0.038995	-0.280316
H	5.195074	1.660818	-0.667890
H	5.207113	1.135552	1.011756
H	-2.710788	2.659834	1.191621
H	-2.479229	2.998317	-1.393573

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	1.692094
S1	C14	1.717504
O2	C12	1.213064
N3	C12	1.382551
N3	C9	1.451061
C4	C5	1.526998
C4	C6	1.528603
C4	H15	1.094091
C4	H16	1.094626
C5	C7	1.522540
C5	H17	1.095401
C5	H18	1.093615
C6	C8	1.528067
C6	H19	1.093671
C6	H20	1.093447
C7	H22	1.094984
C7	H21	1.091773
C7	C9	1.522803
C8	H24	1.094313
C8	C10	1.526974
C8	H23	1.094429
C9	H26	1.092686
C9	H25	1.090872
C10	H28	1.093343
C10	C11	1.522915
C10	H27	1.094215
C11	H30	1.090259
C11	H31	1.091746
C11	H29	1.091118
C12	C13	1.462808
C13	H32	1.078731
C13	C14	1.339965
C14	H33	1.079620

Total SCF energy

	Value	Units
Total Energy	-958.84298775	Eh
Nuclear Repulsion	1042.79983206	Eh
Electronic Energy	-2001.64281981	Eh
One Electron Energy	-3379.92678141	Eh
Two Electron Energy	1378.28396160	Eh
Potential Energy	-1914.36917577	Eh
Kinetic Energy	955.52618802	Eh
Virial Ratio	2.00347118
Dispersion correction	-0.014740071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.59739	-27.39452	0.20287
y	-5.14714	5.44266	0.29552
z	2.46481	-3.76546	-1.30065
μ [Debye]			3.42924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84298775	Eh
Final Single Point Energy	-958.85772782
Nuclear Repulsion	1042.79983206	Eh
Dispersion correction	-0.014740071	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License