octhilinone_CONF131_gas

Title:	octhilinone_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380431
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_CONF131_gas
S	-2.138183	0.558205	1.038697
O	-1.574375	0.290783	-2.676522
N	-1.979775	-0.194615	-0.470695
C	1.875629	-2.078763	0.432455
C	0.660565	-1.557278	-0.322665
C	3.197313	-1.462787	-0.022964
C	-0.640716	-2.189702	0.148578
C	3.248674	0.063675	0.013436
C	-1.873054	-1.635686	-0.558442
C	2.938984	0.677868	1.373465
C	3.080235	2.193435	1.374508
C	-1.754503	0.661752	-1.537367
C	-1.777180	2.031591	-1.022255
C	-1.959315	2.100781	0.302147
H	1.938318	-3.165451	0.318786
H	1.733721	-1.903489	1.503707
H	0.783861	-1.723402	-1.397666
H	0.595602	-0.473655	-0.193788
H	3.412966	-1.795168	-1.042825
H	4.003101	-1.863430	0.599725
H	-0.741286	-2.057677	1.231498
H	-0.619090	-3.270619	-0.018395
H	2.563747	0.478197	-0.732944
H	4.247402	0.382851	-0.300522
H	-2.783191	-2.092604	-0.161463
H	-1.837589	-1.862079	-1.624122
H	1.921606	0.417382	1.680481
H	3.601788	0.244737	2.129346
H	4.093969	2.499320	1.110887
H	2.402511	2.651036	0.651717
H	2.852793	2.617708	2.352778
H	-1.643966	2.881116	-1.673267
H	-2.011823	2.987468	0.915472

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	1.694136
S1	C14	1.718732
O2	C12	1.211502
N3	C12	1.386326
N3	C9	1.447679
C4	H16	1.094733
C4	C6	1.527639
C4	H15	1.094414
C4	C5	1.522673
C5	H17	1.094727
C5	H18	1.093192
C5	C7	1.521631
C6	C8	1.527760
C6	H19	1.094121
C6	H20	1.094327
C7	H22	1.093951
C7	H21	1.095564
C7	C9	1.524949
C8	H24	1.094486
C8	C10	1.524080
C8	H23	1.094549
C9	H25	1.093031
C9	H26	1.090039
C10	C11	1.522135
C10	H27	1.094153
C10	H28	1.094654
C11	H31	1.090298
C11	H29	1.091200
C11	H30	1.091391
C12	C13	1.463664
C13	C14	1.338656
C13	H32	1.078543
C14	H33	1.079416

Total SCF energy

	Value	Units
Total Energy	-958.84488679	Eh
Nuclear Repulsion	1044.91699062	Eh
Electronic Energy	-2003.76187741	Eh
One Electron Energy	-3384.09566301	Eh
Two Electron Energy	1380.33378560	Eh
Potential Energy	-1914.38141560	Eh
Kinetic Energy	955.53652881	Eh
Virial Ratio	2.00346230
Dispersion correction	-0.014314473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08906	-24.10558	-0.01652
y	-4.78033	4.89339	0.11306
z	5.66041	-4.31967	1.34074
μ [Debye]			3.42023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84488679	Eh
Final Single Point Energy	-958.85920126
Nuclear Repulsion	1044.91699062	Eh
Dispersion correction	-0.014314473	Eh

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