octhilinone_CONF24_gas

Title:	octhilinone_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380393
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_CONF24_gas
S	-2.868848	0.089966	0.890626
O	-0.618738	0.667077	-2.076280
N	-1.889991	-0.309219	-0.432110
C	1.588447	-1.617907	-0.395559
C	0.559645	-1.607597	0.730286
C	2.857217	-0.832929	-0.073375
C	-0.732541	-2.345379	0.398402
C	2.622477	0.667813	0.080611
C	-1.563365	-1.693232	-0.704123
C	3.905506	1.491060	0.143454
C	4.786981	1.174181	1.344163
C	-1.358704	0.768752	-1.119709
C	-1.849853	1.990951	-0.484053
C	-2.640318	1.762328	0.572226
H	1.153385	-1.208810	-1.311031
H	1.854422	-2.656544	-0.618215
H	0.319781	-0.579971	1.016973
H	1.002385	-2.064348	1.620716
H	3.580078	-0.994291	-0.879729
H	3.319409	-1.240747	0.831531
H	-1.341135	-2.439597	1.303188
H	-0.511087	-3.368981	0.081205
H	2.032207	0.864729	0.981474
H	2.014012	1.015842	-0.759594
H	-2.486211	-2.256812	-0.864240
H	-1.028449	-1.689412	-1.652890
H	4.475834	1.341169	-0.778492
H	3.642498	2.552026	0.163079
H	4.240013	1.306150	2.279814
H	5.153604	0.147491	1.321561
H	5.659176	1.827599	1.379405
H	-1.577482	2.967080	-0.853239
H	-3.123326	2.491364	1.204862

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	1.693263
S1	C14	1.717673
O2	C12	1.213637
N3	C12	1.384586
N3	C9	1.447815
C4	C6	1.526359
C4	H16	1.095027
C4	H15	1.093036
C4	C5	1.525145
C5	H18	1.094306
C5	C7	1.524537
C5	H17	1.093499
C6	H20	1.094894
C6	C8	1.526775
C6	H19	1.094885
C7	H21	1.094487
C7	H22	1.094265
C7	C9	1.526802
C8	H23	1.094874
C8	C10	1.525729
C8	H24	1.094211
C9	H26	1.089178
C9	H25	1.093117
C10	H28	1.093255
C10	H27	1.094407
C10	C11	1.522863
C11	H31	1.090377
C11	H29	1.091802
C11	H30	1.090420
C12	C13	1.462551
C13	C14	1.338966
C13	H32	1.078569
C14	H33	1.079360

Total SCF energy

	Value	Units
Total Energy	-958.84495316	Eh
Nuclear Repulsion	1042.86655848	Eh
Electronic Energy	-2001.71151164	Eh
One Electron Energy	-3380.25484088	Eh
Two Electron Energy	1378.54332923	Eh
Potential Energy	-1914.37679622	Eh
Kinetic Energy	955.53184306	Eh
Virial Ratio	2.00346729
Dispersion correction	-0.014718952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.81719	-27.60821	-0.79102
y	-3.92628	3.80624	-0.12004
z	4.15661	-3.08890	1.06771
μ [Debye]			3.39131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84495316	Eh
Final Single Point Energy	-958.85967211
Nuclear Repulsion	1042.86655848	Eh
Dispersion correction	-0.014718952	Eh

Report data

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