octhilinone_CONF119_gas

Title:	octhilinone_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380439
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_CONF119_gas
S	-1.009743	1.341824	0.172123
O	-3.736842	-0.928580	-1.078333
N	-1.884500	-0.092199	-0.031328
C	1.652641	-1.242373	0.126647
C	0.615987	-1.608525	-0.928592
C	2.926335	-0.668376	-0.482159
C	-0.660208	-2.231564	-0.374650
C	3.998128	-0.291157	0.536170
C	-1.458499	-1.341016	0.570327
C	3.615561	0.866196	1.452107
C	4.742213	1.265840	2.393908
C	-3.011050	0.009644	-0.826624
C	-3.129199	1.402040	-1.259528
C	-2.144791	2.186774	-0.801793
H	1.899651	-2.129490	0.721138
H	1.231630	-0.518418	0.831024
H	1.063305	-2.314622	-1.634342
H	0.369045	-0.721852	-1.520725
H	2.671706	0.212441	-1.081902
H	3.341880	-1.398195	-1.183799
H	-0.416047	-3.149777	0.169028
H	-1.313025	-2.528429	-1.197918
H	4.915052	-0.025666	0.000642
H	4.250533	-1.167419	1.143455
H	-0.892182	-1.110595	1.474626
H	-2.360127	-1.863905	0.891310
H	3.325328	1.726639	0.840875
H	2.732937	0.604754	2.041810
H	5.032837	0.434239	3.037978
H	5.630268	1.576119	1.840907
H	4.451066	2.094514	3.039729
H	-3.942538	1.732947	-1.885829
H	-2.005674	3.242446	-0.978935

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	1.692044
S1	C14	1.717785
O2	C12	1.212599
N3	C12	1.382745
N3	C9	1.450176
C4	C6	1.523947
C4	H15	1.096089
C4	H16	1.094307
C4	C5	1.523892
C5	H17	1.093960
C5	H18	1.094436
C5	C7	1.524370
C6	H19	1.095612
C6	C8	1.525788
C6	H20	1.094355
C7	H21	1.094676
C7	H22	1.091819
C7	C9	1.524246
C8	H24	1.095600
C8	H23	1.094543
C8	C10	1.524718
C9	H25	1.091589
C9	H26	1.090585
C10	H28	1.093218
C10	H27	1.094624
C10	C11	1.521857
C11	H29	1.091260
C11	H31	1.090207
C11	H30	1.091203
C12	C13	1.462919
C13	H32	1.078551
C13	C14	1.339548
C14	H33	1.079433

Total SCF energy

	Value	Units
Total Energy	-958.84500574	Eh
Nuclear Repulsion	1024.03691408	Eh
Electronic Energy	-1982.88191982	Eh
One Electron Energy	-3342.21789994	Eh
Two Electron Energy	1359.33598012	Eh
Potential Energy	-1914.38351779	Eh
Kinetic Energy	955.53851205	Eh
Virial Ratio	2.00346035
Dispersion correction	-0.013670041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.30292	-27.21957	1.08335
y	-5.16939	6.00205	0.83266
z	6.18130	-5.83389	0.34741
μ [Debye]			3.58354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84500574	Eh
Final Single Point Energy	-958.85867578
Nuclear Repulsion	1024.03691408	Eh
Dispersion correction	-0.013670041	Eh

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