octhilinone_CONF34_gas

Title:	octhilinone_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380368
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_CONF34_gas
S	-3.181407	-0.193247	0.428213
O	-0.180990	1.418531	-1.181725
N	-1.782141	-0.085572	-0.519035
C	1.694972	-1.333416	0.167526
C	0.380656	-1.704098	0.845056
C	2.690256	-0.721766	1.146190
C	-0.678207	-2.270342	-0.094315
C	4.075097	-0.466838	0.557302
C	-1.214582	-1.274800	-1.118774
C	4.112165	0.457583	-0.657935
C	3.519838	1.837384	-0.404869
C	-1.199333	1.168443	-0.570519
C	-2.023836	2.078499	0.223581
C	-3.079551	1.482399	0.792161
H	1.511413	-0.628176	-0.646086
H	2.131003	-2.229355	-0.289907
H	-0.022450	-0.830218	1.366787
H	0.579609	-2.443755	1.626231
H	2.798048	-1.384352	2.011301
H	2.273537	0.211045	1.538702
H	-1.511456	-2.667602	0.493798
H	-0.270804	-3.123121	-0.645797
H	4.528071	-1.426098	0.286557
H	4.713997	-0.045226	1.340032
H	-1.967999	-1.752541	-1.750486
H	-0.424318	-0.924804	-1.781660
H	5.153423	0.562600	-0.974856
H	3.594266	-0.009167	-1.500226
H	3.977271	2.310391	0.466825
H	3.683402	2.495068	-1.258780
H	2.443164	1.796450	-0.240502
H	-1.774216	3.122881	0.324818
H	-3.832151	1.933072	1.421140

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	1.717738
S1	N3	1.693168
O2	C12	1.213729
N3	C12	1.383788
N3	C9	1.447782
C4	H16	1.096392
C4	H15	1.092255
C4	C6	1.523972
C4	C5	1.524427
C5	H18	1.094033
C5	C7	1.524546
C5	H17	1.094698
C6	C8	1.526290
C6	H19	1.095014
C6	H20	1.094466
C7	H21	1.094530
C7	C9	1.525883
C7	H22	1.094231
C8	H24	1.094813
C8	H23	1.094837
C8	C10	1.527327
C9	H26	1.089235
C9	H25	1.093130
C10	H28	1.093403
C10	C11	1.522742
C10	H27	1.093474
C11	H31	1.089917
C11	H29	1.092168
C11	H30	1.090168
C12	C13	1.462396
C13	C14	1.339086
C13	H32	1.078561
C14	H33	1.079411

Total SCF energy

	Value	Units
Total Energy	-958.84557992	Eh
Nuclear Repulsion	1043.56576119	Eh
Electronic Energy	-2002.41134111	Eh
One Electron Energy	-3381.75084992	Eh
Two Electron Energy	1379.33950881	Eh
Potential Energy	-1914.37716683	Eh
Kinetic Energy	955.53158691	Eh
Virial Ratio	2.00346822
Dispersion correction	-0.014785977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17763	-27.31826	-1.14063
y	-4.80056	4.27490	-0.52567
z	1.64557	-1.00503	0.64054
μ [Debye]			3.58353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84557992	Eh
Final Single Point Energy	-958.8603659
Nuclear Repulsion	1043.56576119	Eh
Dispersion correction	-0.014785977	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License