octhilinone_CONF359_gas

Title:	octhilinone_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380362
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_CONF359_gas
S	-2.009947	1.633391	-1.220047
O	-3.526115	-1.180949	0.766575
N	-2.218805	0.052988	-0.651250
C	2.260248	-1.980459	0.446629
C	0.994293	-1.998581	-0.405101
C	3.171748	-0.784831	0.191893
C	0.004532	-0.888430	-0.073468
C	4.461293	-0.846668	1.002328
C	-1.242351	-0.973287	-0.943243
C	5.448970	0.276627	0.698729
C	4.944332	1.665656	1.066485
C	-3.271888	-0.125111	0.229178
C	-3.963333	1.157658	0.362504
C	-3.393623	2.145478	-0.338854
H	2.823519	-2.898868	0.255536
H	1.985750	-2.013159	1.506368
H	0.495131	-2.964052	-0.278034
H	1.272487	-1.940561	-1.463513
H	2.639840	0.143209	0.418154
H	3.417656	-0.740762	-0.875536
H	0.470738	0.092539	-0.202588
H	-0.292086	-0.958847	0.976557
H	4.951416	-1.807342	0.814942
H	4.218778	-0.837488	2.070673
H	-1.747155	-1.927996	-0.791453
H	-0.977928	-0.918561	-2.002821
H	6.379401	0.081870	1.238441
H	5.708667	0.251159	-0.364179
H	4.068980	1.952292	0.482933
H	4.667158	1.717240	2.121027
H	5.709710	2.422105	0.891487
H	-4.839350	1.265638	0.982066
H	-3.709192	3.175614	-0.403310

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	1.718515
S1	N3	1.692579
O2	C12	1.211702
N3	C12	1.384145
N3	C9	1.446362
C4	C6	1.524877
C4	H15	1.094196
C4	H16	1.095201
C4	C5	1.525914
C5	H18	1.095899
C5	H17	1.094277
C5	C7	1.523825
C6	H20	1.096274
C6	C8	1.524321
C6	H19	1.093334
C7	H22	1.093386
C7	C9	1.522638
C7	H21	1.093764
C8	H23	1.094636
C8	H24	1.095563
C8	C10	1.526260
C9	H26	1.093444
C9	H25	1.090567
C10	H27	1.093125
C10	C11	1.522927
C10	H28	1.094470
C11	H31	1.090249
C11	H30	1.091579
C11	H29	1.090383
C12	C13	1.463341
C13	C14	1.338753
C13	H32	1.078389
C14	H33	1.079314

Total SCF energy

	Value	Units
Total Energy	-958.84533545	Eh
Nuclear Repulsion	978.34184005	Eh
Electronic Energy	-1937.18717550	Eh
One Electron Energy	-3250.87678977	Eh
Two Electron Energy	1313.68961427	Eh
Potential Energy	-1914.38365403	Eh
Kinetic Energy	955.53831858	Eh
Virial Ratio	2.00346089
Dispersion correction	-0.011984749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.04474	-34.34410	0.70064
y	-5.60632	6.63433	1.02801
z	5.39499	-6.00159	-0.60660
μ [Debye]			3.51804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84533545	Eh
Final Single Point Energy	-958.8573202
Nuclear Repulsion	978.34184005	Eh
Dispersion correction	-0.011984749	Eh

Report data

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