octhilinone_CONF225_gas

Title:	octhilinone_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380396
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_CONF225_gas
S	-1.996311	1.150765	-1.487102
O	-3.482075	-0.924125	1.277500
N	-2.305034	-0.226427	-0.554561
C	1.967239	-1.234571	0.458894
C	0.711304	-0.864095	-0.319662
C	3.142752	-0.309484	0.170975
C	-0.449986	-1.811230	-0.051599
C	4.394010	-0.672236	0.961692
C	-1.703906	-1.510573	-0.860719
C	5.618572	0.173341	0.623144
C	5.465163	1.650781	0.958622
C	-3.164654	-0.038857	0.512243
C	-3.584680	1.362690	0.507357
C	-3.041042	2.077071	-0.486799
H	2.251682	-2.266415	0.225437
H	1.745378	-1.219982	1.531252
H	0.939584	-0.858101	-1.391975
H	0.423727	0.160507	-0.065451
H	2.845677	0.720962	0.388848
H	3.371200	-0.337165	-0.900558
H	-0.706601	-1.808107	1.010489
H	-0.146865	-2.836081	-0.288985
H	4.632247	-1.725677	0.783635
H	4.181792	-0.590311	2.033378
H	-2.462249	-2.270174	-0.667194
H	-1.487276	-1.541193	-1.931391
H	6.481723	-0.226438	1.161796
H	5.851862	0.062024	-0.440311
H	6.387122	2.198003	0.760727
H	4.677327	2.124507	0.372462
H	5.219697	1.791685	2.012874
H	-4.267847	1.751809	1.245641
H	-3.189057	3.124164	-0.703176

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	1.691627
S1	C14	1.717589
O2	C12	1.212466
N3	C12	1.382823
N3	C9	1.450558
C4	C6	1.523323
C4	H15	1.095496
C4	H16	1.095165
C4	C5	1.523409
C5	H17	1.096359
C5	C7	1.522339
C5	H18	1.094136
C6	H20	1.095964
C6	C8	1.523965
C6	H19	1.094322
C7	H22	1.094785
C7	H21	1.092654
C7	C9	1.522296
C8	H23	1.094623
C8	H24	1.095563
C8	C10	1.526161
C9	H26	1.092797
C9	H25	1.090656
C10	H27	1.093160
C10	C11	1.522796
C10	H28	1.094419
C11	H29	1.090240
C11	H31	1.091584
C11	H30	1.090269
C12	C13	1.463140
C13	H32	1.078515
C13	C14	1.339488
C14	H33	1.079412

Total SCF energy

	Value	Units
Total Energy	-958.84593226	Eh
Nuclear Repulsion	985.87212173	Eh
Electronic Energy	-1944.71805399	Eh
One Electron Energy	-3266.00127929	Eh
Two Electron Energy	1321.28322531	Eh
Potential Energy	-1914.38411331	Eh
Kinetic Energy	955.53818105	Eh
Virial Ratio	2.00346166
Dispersion correction	-0.012333964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.68746	-34.03128	0.65618
y	-3.64797	4.43613	0.78816
z	4.88795	-5.82522	-0.93727
μ [Debye]			3.53141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84593226	Eh
Final Single Point Energy	-958.85826622
Nuclear Repulsion	985.87212173	Eh
Dispersion correction	-0.012333964	Eh

Report data

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