octhilinone_CONF186_gas

Title:	octhilinone_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380413
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_CONF186_gas
S	-3.039566	-0.178193	-1.727668
O	-2.924822	1.083169	1.817442
N	-2.552406	-0.098477	-0.108483
C	2.441710	-0.580433	0.133971
C	1.073962	-1.132045	0.515608
C	3.588991	-1.421795	0.681359
C	-0.078909	-0.291549	-0.016139
C	4.974612	-0.968437	0.231833
C	-1.430792	-0.878554	0.365973
C	5.377953	0.418641	0.718939
C	6.798624	0.787638	0.316400
C	-3.190994	0.863018	0.655768
C	-4.190381	1.514683	-0.191618
C	-4.198552	1.060765	-1.451345
H	2.523685	0.449315	0.494087
H	2.520307	-0.525971	-0.957600
H	1.001398	-1.198969	1.606327
H	0.982478	-2.158901	0.144102
H	3.442163	-2.461717	0.372806
H	3.545443	-1.425477	1.775912
H	-0.005521	-0.210287	-1.105474
H	-0.012501	0.725932	0.377884
H	5.029996	-0.998037	-0.862056
H	5.713512	-1.693764	0.586789
H	-1.529307	-0.926092	1.450933
H	-1.527764	-1.901805	-0.007186
H	4.687076	1.169696	0.327122
H	5.282220	0.460595	1.808515
H	6.915978	0.779904	-0.768573
H	7.071172	1.782383	0.669274
H	7.522730	0.082440	0.727847
H	-4.836210	2.289422	0.190414
H	-4.833619	1.379669	-2.263824

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	1.692761
S1	C14	1.718901
O2	C12	1.211941
N3	C12	1.384322
N3	C9	1.446253
C4	C5	1.523370
C4	H16	1.095751
C4	C6	1.524394
C4	H15	1.093976
C5	H18	1.095819
C5	H17	1.095177
C5	C7	1.522596
C6	H19	1.094624
C6	H20	1.095425
C6	C8	1.525632
C7	H21	1.094824
C7	C9	1.522554
C7	H22	1.093129
C8	H23	1.095690
C8	H24	1.094562
C8	C10	1.524448
C9	H25	1.090460
C9	H26	1.093478
C10	H28	1.094578
C10	C11	1.522006
C10	H27	1.093122
C11	H31	1.091294
C11	H29	1.091329
C11	H30	1.090101
C12	C13	1.463388
C13	H32	1.078547
C13	C14	1.339037
C14	H33	1.079413

Total SCF energy

	Value	Units
Total Energy	-958.84666198	Eh
Nuclear Repulsion	959.42723263	Eh
Electronic Energy	-1918.27389462	Eh
One Electron Energy	-3213.07361351	Eh
Two Electron Energy	1294.79971889	Eh
Potential Energy	-1914.38235241	Eh
Kinetic Energy	955.53569043	Eh
Virial Ratio	2.00346504
Dispersion correction	-0.011563395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.00501	-40.92085	0.08416
y	-3.94624	3.57458	-0.37166
z	4.33425	-5.63640	-1.30216
μ [Debye]			3.44864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84666198	Eh
Final Single Point Energy	-958.85822538
Nuclear Repulsion	959.42723263	Eh
Dispersion correction	-0.011563395	Eh

Report data

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