octhilinone_CONF184_gas

Title:	octhilinone_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380414
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_CONF184_gas
S	-1.734822	0.787825	1.168503
O	-2.049205	-0.339542	-2.411834
N	-1.709298	-0.282926	-0.143835
C	1.345018	-0.974509	-1.252834
C	0.959849	-2.229862	-0.472796
C	1.788791	0.217311	-0.409565
C	-0.126369	-2.087212	0.591378
C	2.974681	-0.065950	0.504534
C	-1.515129	-1.700173	0.085183
C	3.443332	1.164961	1.270332
C	4.624497	0.879272	2.186404
C	-1.996101	0.284842	-1.373442
C	-2.203059	1.718420	-1.167294
C	-2.095852	2.094481	0.113016
H	0.520880	-0.675418	-1.902579
H	2.160961	-1.246443	-1.930370
H	1.848782	-2.639046	0.015545
H	0.643564	-2.995045	-1.188226
H	0.953863	0.592134	0.190599
H	2.050176	1.036987	-1.086181
H	0.190849	-1.393663	1.377149
H	-0.231231	-3.054556	1.090191
H	3.806143	-0.464570	-0.087961
H	2.717653	-0.851673	1.223012
H	-2.273863	-2.041701	0.794793
H	-1.729908	-2.189281	-0.865718
H	3.711371	1.952977	0.560019
H	2.609690	1.562144	1.857792
H	4.941876	1.772355	2.725246
H	4.374793	0.118956	2.928601
H	5.483695	0.513578	1.621577
H	-2.425800	2.379826	-1.989675
H	-2.205237	3.087760	0.521075

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	1.693927
S1	C14	1.718064
O2	C12	1.212820
N3	C12	1.384395
N3	C9	1.448703
C4	C6	1.525933
C4	H16	1.094882
C4	C5	1.527326
C4	H15	1.091250
C5	H17	1.093668
C5	C7	1.527313
C5	H18	1.094249
C6	H19	1.094438
C6	H20	1.094532
C6	C8	1.523860
C7	H22	1.093419
C7	H21	1.095022
C7	C9	1.527968
C8	H24	1.095278
C8	H23	1.096028
C8	C10	1.523556
C9	H26	1.090674
C9	H25	1.093556
C10	H27	1.094239
C10	C11	1.521827
C10	H28	1.094451
C11	H31	1.091322
C11	H29	1.090265
C11	H30	1.091462
C12	C13	1.463036
C13	H32	1.078602
C13	C14	1.338697
C14	H33	1.079389

Total SCF energy

	Value	Units
Total Energy	-958.84276091	Eh
Nuclear Repulsion	1054.21712704	Eh
Electronic Energy	-2013.05988795	Eh
One Electron Energy	-3402.73781920	Eh
Two Electron Energy	1389.67793125	Eh
Potential Energy	-1914.37108171	Eh
Kinetic Energy	955.52832080	Eh
Virial Ratio	2.00346870
Dispersion correction	-0.015237993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.35553	-25.23380	0.12172
y	-4.52613	4.99487	0.46873
z	5.11679	-3.89080	1.22599
μ [Debye]			3.35054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84276091	Eh
Final Single Point Energy	-958.8579989
Nuclear Repulsion	1054.21712704	Eh
Dispersion correction	-0.015237993	Eh

Report data

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