octhilinone_CONF30_gas

Title:	octhilinone_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380379
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_CONF30_gas
S	-3.154642	-0.155398	0.761400
O	-0.750973	1.028207	-1.888215
N	-2.000424	-0.276274	-0.471337
C	1.529783	-1.189452	-0.110770
C	0.400451	-1.527949	0.854948
C	2.686283	-0.471888	0.574555
C	-0.753165	-2.307064	0.233907
C	3.813048	-0.114667	-0.387235
C	-1.497914	-1.571640	-0.876220
C	5.008528	0.569379	0.270262
C	4.690873	1.935413	0.864668
C	-1.576647	0.929361	-1.004867
C	-2.296887	2.000226	-0.316597
C	-3.143120	1.557236	0.621524
H	1.159067	-0.558540	-0.922421
H	1.897031	-2.110047	-0.578887
H	0.018963	-0.607705	1.308840
H	0.802761	-2.119199	1.683010
H	3.082607	-1.097948	1.382275
H	2.302172	0.433694	1.054111
H	-1.459766	-2.594348	1.019211
H	-0.383597	-3.246389	-0.188434
H	3.418445	0.528902	-1.180651
H	4.155872	-1.027696	-0.884387
H	-2.326866	-2.184660	-1.240771
H	-0.848263	-1.382369	-1.729665
H	5.417548	-0.082618	1.048498
H	5.802035	0.681310	-0.473260
H	4.253412	2.597625	0.115236
H	3.985625	1.867764	1.693261
H	5.590414	2.419584	1.245786
H	-2.135880	3.037454	-0.564909
H	-3.783719	2.143539	1.262618

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	1.693065
S1	C14	1.718375
O2	C12	1.213182
N3	C12	1.384845
N3	C9	1.447211
C4	C6	1.523831
C4	H15	1.092821
C4	H16	1.096129
C4	C5	1.524002
C5	H18	1.094128
C5	C7	1.524317
C5	H17	1.094715
C6	H20	1.094346
C6	H19	1.096100
C6	C8	1.523892
C7	H21	1.094769
C7	H22	1.094205
C7	C9	1.525740
C8	H24	1.094674
C8	C10	1.526235
C8	H23	1.095172
C9	H26	1.089146
C9	H25	1.093550
C10	C11	1.523244
C10	H28	1.093164
C10	H27	1.094554
C11	H31	1.090342
C11	H30	1.090191
C11	H29	1.091579
C12	C13	1.462605
C13	C14	1.338813
C13	H32	1.078621
C14	H33	1.079407

Total SCF energy

	Value	Units
Total Energy	-958.84610784	Eh
Nuclear Repulsion	1019.11622873	Eh
Electronic Energy	-1977.96233657	Eh
One Electron Energy	-3332.72008579	Eh
Two Electron Energy	1354.75774922	Eh
Potential Energy	-1914.37942123	Eh
Kinetic Energy	955.53331339	Eh
Virial Ratio	2.00346696
Dispersion correction	-0.013464041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.39980	-30.22644	-0.82664
y	-3.24435	2.88327	-0.36108
z	3.71491	-2.72831	0.98660
μ [Debye]			3.39793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84610784	Eh
Final Single Point Energy	-958.85957188
Nuclear Repulsion	1019.11622873	Eh
Dispersion correction	-0.013464041	Eh

Report data

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