octhilinone_CONF378_gas

Title:	octhilinone_CONF378_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380357
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_CONF378_gas
S	-2.635433	-0.242422	-1.578994
O	-2.086160	1.308269	1.804707
N	-2.207786	-0.158873	0.055679
C	2.024441	-1.670831	-0.373825
C	0.515888	-1.465181	-0.478225
C	2.772756	-0.516969	0.284362
C	-0.185135	-1.360079	0.870443
C	4.285141	-0.705192	0.244546
C	-1.704107	-1.313223	0.775178
C	5.073416	0.374303	0.980553
C	4.924122	1.766820	0.382135
C	-2.357450	1.083149	0.644344
C	-2.884886	1.997686	-0.368313
C	-3.069190	1.419382	-1.562679
H	2.426152	-1.824099	-1.380325
H	2.229861	-2.596937	0.174085
H	0.085619	-2.299332	-1.043229
H	0.319005	-0.566076	-1.069857
H	2.455747	-0.407009	1.326301
H	2.495600	0.416791	-0.215041
H	0.153848	-0.479548	1.419214
H	0.077195	-2.226228	1.487250
H	4.616908	-0.748560	-0.798749
H	4.531357	-1.680139	0.677279
H	-2.139719	-1.281850	1.774596
H	-2.087302	-2.213316	0.288250
H	4.766523	0.392963	2.030795
H	6.131162	0.098216	0.982438
H	5.554102	2.488902	0.902005
H	5.214073	1.776307	-0.670344
H	3.898390	2.130954	0.443924
H	-3.094520	3.031602	-0.143630
H	-3.442607	1.876743	-2.466390

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	1.717558
S1	N3	1.691750
O2	C12	1.212732
N3	C12	1.382586
N3	C9	1.450481
C4	C5	1.526081
C4	H15	1.094488
C4	H16	1.095479
C4	C6	1.524658
C5	C7	1.523609
C5	H17	1.095522
C5	H18	1.094158
C6	C8	1.524573
C6	H19	1.094634
C6	H20	1.094590
C7	H22	1.095209
C7	H21	1.091510
C7	C9	1.522678
C8	H24	1.094715
C8	H23	1.095634
C8	C10	1.525907
C9	H26	1.092751
C9	H25	1.090678
C10	H28	1.093185
C10	H27	1.094322
C10	C11	1.522989
C11	H31	1.090201
C11	H30	1.091730
C11	H29	1.090203
C12	C13	1.462888
C13	H32	1.078615
C13	C14	1.339744
C14	H33	1.079497

Total SCF energy

	Value	Units
Total Energy	-958.84467917	Eh
Nuclear Repulsion	1001.28532935	Eh
Electronic Energy	-1960.13000852	Eh
One Electron Energy	-3296.91090280	Eh
Two Electron Energy	1336.78089428	Eh
Potential Energy	-1914.38029075	Eh
Kinetic Energy	955.53561158	Eh
Virial Ratio	2.00346305
Dispersion correction	-0.012815251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.23484	-32.30934	-0.07450
y	-4.00672	3.49015	-0.51658
z	3.59673	-4.84770	-1.25097
μ [Debye]			3.44536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84467917	Eh
Final Single Point Energy	-958.85749442
Nuclear Repulsion	1001.28532935	Eh
Dispersion correction	-0.012815251	Eh

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