octhilinone_CONF15_gas

Title:	octhilinone_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380423
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_CONF15_gas
S	-3.087486	-0.424186	-0.774708
O	-0.456942	1.662352	0.936683
N	-1.859339	-0.051460	0.329763
C	1.577947	-1.272213	0.315206
C	0.387734	-1.948933	-0.353419
C	2.749418	-1.071591	-0.639984
C	-0.765497	-2.268228	0.591120
C	3.912927	-0.294744	-0.028628
C	-1.393148	-1.052466	1.265918
C	3.626747	1.189880	0.173775
C	4.787351	1.927063	0.825942
C	-1.344417	1.229993	0.231138
C	-2.058519	1.916631	-0.844924
C	-2.987145	1.156766	-1.439194
H	1.911460	-1.876962	1.166652
H	1.272212	-0.307834	0.725585
H	0.716283	-2.883586	-0.818163
H	0.026808	-1.322169	-1.175118
H	2.401591	-0.549009	-1.537983
H	3.102704	-2.050088	-0.980198
H	-0.421349	-2.938302	1.384661
H	-1.536439	-2.824214	0.048053
H	4.792638	-0.397694	-0.671789
H	4.189468	-0.749607	0.929311
H	-0.675510	-0.543623	1.908162
H	-2.223200	-1.365328	1.905323
H	3.404720	1.643199	-0.797190
H	2.725897	1.328088	0.776528
H	4.570297	2.988920	0.943206
H	5.003390	1.525446	1.817482
H	5.699504	1.840322	0.232570
H	-1.832827	2.937687	-1.109238
H	-3.641848	1.430129	-2.252679

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	1.693259
S1	C14	1.717853
O2	C12	1.213400
N3	C12	1.384555
N3	C9	1.447665
C4	H15	1.096318
C4	H16	1.091747
C4	C6	1.524789
C4	C5	1.523685
C5	H17	1.094307
C5	H18	1.094664
C5	C7	1.524482
C6	C8	1.526761
C6	H20	1.094538
C6	H19	1.095663
C7	C9	1.525574
C7	H22	1.094712
C7	H21	1.094141
C8	C10	1.525442
C8	H23	1.094599
C8	H24	1.095912
C9	H25	1.089221
C9	H26	1.093484
C10	H28	1.092677
C10	H27	1.094334
C10	C11	1.521763
C11	H30	1.091385
C11	H29	1.090139
C11	H31	1.091621
C12	C13	1.462642
C13	C14	1.338991
C13	H32	1.078589
C14	H33	1.079408

Total SCF energy

	Value	Units
Total Energy	-958.84613231	Eh
Nuclear Repulsion	1030.96831931	Eh
Electronic Energy	-1989.81445162	Eh
One Electron Energy	-3356.49388600	Eh
Two Electron Energy	1366.67943438	Eh
Potential Energy	-1914.37821057	Eh
Kinetic Energy	955.53207826	Eh
Virial Ratio	2.00346828
Dispersion correction	-0.013890883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.78565	-28.77899	-0.99334
y	-4.01314	3.31148	-0.70166
z	2.50867	-3.21303	-0.70436
μ [Debye]			3.57227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84613231	Eh
Final Single Point Energy	-958.86002319
Nuclear Repulsion	1030.96831931	Eh
Dispersion correction	-0.013890883	Eh

Report data

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