octhilinone_CONF250_gas

Title:	octhilinone_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380390
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_CONF250_gas
S	-2.550999	-0.114621	-1.283647
O	-1.022508	1.031520	1.963393
N	-1.935944	-0.242724	0.288065
C	1.123692	-0.803512	-0.744552
C	0.764605	-1.743374	0.403956
C	2.554440	-0.277232	-0.677161
C	-0.625661	-2.376142	0.306044
C	2.847242	0.564427	0.561835
C	-1.756593	-1.542358	0.898098
C	4.178454	1.307970	0.500988
C	5.394719	0.392760	0.444817
C	-1.519183	0.947594	0.860434
C	-1.784684	2.019790	-0.099355
C	-2.313556	1.586408	-1.250917
H	0.439968	0.048042	-0.779612
H	0.985426	-1.336677	-1.690673
H	0.853015	-1.223789	1.361528
H	1.509713	-2.544815	0.426946
H	2.744523	0.328302	-1.569756
H	3.250572	-1.120382	-0.733349
H	-0.632936	-3.324228	0.850931
H	-0.850299	-2.633436	-0.734620
H	2.836085	-0.067294	1.455215
H	2.037428	1.287426	0.702542
H	-1.565177	-1.348621	1.953783
H	-2.699794	-2.092331	0.841373
H	4.181945	1.973879	-0.367816
H	4.260284	1.956720	1.376863
H	6.322623	0.964904	0.462990
H	5.412659	-0.288792	1.297354
H	5.408224	-0.215214	-0.460256
H	-1.556763	3.049396	0.127363
H	-2.595315	2.175594	-2.110406

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	1.717833
S1	N3	1.692626
O2	C12	1.212538
N3	C9	1.446843
N3	C12	1.384974
C4	C6	1.525959
C4	H16	1.094773
C4	C5	1.526877
C4	H15	1.092635
C5	H17	1.093037
C5	C7	1.530628
C5	H18	1.094542
C6	H19	1.095230
C6	H20	1.094833
C6	C8	1.526183
C7	H22	1.095283
C7	H21	1.093536
C7	C9	1.524707
C8	C10	1.526003
C8	H24	1.094680
C8	H23	1.094223
C9	H26	1.093305
C9	H25	1.090250
C10	H28	1.093037
C10	C11	1.523176
C10	H27	1.094654
C11	H29	1.090268
C11	H31	1.090400
C11	H30	1.091629
C12	C13	1.463315
C13	H32	1.078628
C13	C14	1.339261
C14	H33	1.079467

Total SCF energy

	Value	Units
Total Energy	-958.84256064	Eh
Nuclear Repulsion	1045.21692067	Eh
Electronic Energy	-2004.05948130	Eh
One Electron Energy	-3384.91326633	Eh
Two Electron Energy	1380.85378503	Eh
Potential Energy	-1914.37267515	Eh
Kinetic Energy	955.53011452	Eh
Virial Ratio	2.00346661
Dispersion correction	-0.014924362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.53032	-28.02390	-0.49358
y	-4.61399	4.27000	-0.34400
z	1.39492	-2.57979	-1.18486
μ [Debye]			3.37768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84256064	Eh
Final Single Point Energy	-958.857485
Nuclear Repulsion	1045.21692067	Eh
Dispersion correction	-0.014924362	Eh

Report data

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