octhilinone_CONF18_gas

Title:	octhilinone_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380415
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_CONF18_gas
S	-3.317725	-0.792075	0.037031
O	-0.966233	2.120009	-0.398682
N	-1.946651	0.166184	0.301169
C	1.478238	-0.617789	-0.705560
C	0.360910	-1.630969	-0.467736
C	2.652890	-0.744016	0.257218
C	-0.288234	-1.579926	0.911966
C	3.797716	0.202416	-0.080693
C	-0.941816	-0.246673	1.257773
C	4.979597	0.087419	0.873307
C	6.115374	1.039269	0.526919
C	-1.877864	1.322095	-0.457906
C	-3.071700	1.373991	-1.301770
C	-3.892399	0.330126	-1.130176
H	1.082891	0.401138	-0.671827
H	1.844946	-0.754025	-1.727628
H	0.755830	-2.640313	-0.617742
H	-0.410189	-1.498948	-1.232073
H	3.020023	-1.776890	0.253536
H	2.324847	-0.546434	1.283488
H	0.449112	-1.792889	1.690616
H	-1.028455	-2.382874	0.987720
H	3.427082	1.232941	-0.078626
H	4.138154	0.009237	-1.103867
H	-0.207665	0.558260	1.279197
H	-1.387781	-0.295528	2.255130
H	4.640311	0.279543	1.895808
H	5.350450	-0.942198	0.868512
H	6.494982	0.851933	-0.478868
H	5.784966	2.078580	0.562418
H	6.951833	0.936232	1.218554
H	-3.243084	2.189881	-1.986078
H	-4.828797	0.137491	-1.631331

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	1.693480
S1	C14	1.718126
O2	C12	1.212949
N3	C12	1.384578
N3	C9	1.447493
C4	C6	1.524035
C4	H16	1.094376
C4	H15	1.093458
C4	C5	1.526930
C5	H17	1.094184
C5	C7	1.525638
C5	H18	1.093725
C6	C8	1.523333
C6	H20	1.095391
C6	H19	1.096188
C7	H22	1.094711
C7	C9	1.524571
C7	H21	1.093311
C8	H23	1.095151
C8	H24	1.095491
C8	C10	1.523215
C9	H26	1.093614
C9	H25	1.089658
C10	H28	1.094379
C10	C11	1.521839
C10	H27	1.094319
C11	H30	1.091145
C11	H31	1.090247
C11	H29	1.091240
C12	C13	1.462889
C13	H32	1.078576
C13	C14	1.338897
C14	H33	1.079401

Total SCF energy

	Value	Units
Total Energy	-958.84609727	Eh
Nuclear Repulsion	1011.87712900	Eh
Electronic Energy	-1970.72322628	Eh
One Electron Energy	-3318.17573170	Eh
Two Electron Energy	1347.45250542	Eh
Potential Energy	-1914.37941632	Eh
Kinetic Energy	955.53331905	Eh
Virial Ratio	2.00346694
Dispersion correction	-0.013479256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.20680	-34.06016	-0.85336
y	-3.76302	2.70591	-1.05711
z	2.75652	-2.71925	0.03727
μ [Debye]			3.45451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84609727	Eh
Final Single Point Energy	-958.85957653
Nuclear Repulsion	1011.877129	Eh
Dispersion correction	-0.013479256	Eh

Report data

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