octhilinone_CONF310_water

Title:	octhilinone_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380056
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_CONF310_water
S	-1.556986	0.337943	-1.700714
O	-1.687255	0.743160	2.037465
N	-1.734972	-0.121504	-0.079356
C	1.930454	-2.413984	0.081206
C	0.478339	-2.342749	-0.386389
C	2.495809	-1.085108	0.582970
C	-0.515907	-2.118779	0.752087
C	2.570299	-0.000596	-0.487302
C	-1.845039	-1.520266	0.313213
C	3.221950	1.295712	-0.014131
C	2.409366	2.039252	1.036910
C	-1.608686	0.903953	0.821000
C	-1.393374	2.143351	0.094318
C	-1.341169	1.970803	-1.236364
H	2.553084	-2.772350	-0.743980
H	2.017265	-3.164117	0.873365
H	0.217324	-3.268192	-0.905923
H	0.389702	-1.554353	-1.137725
H	3.503215	-1.261576	0.973000
H	1.908657	-0.729845	1.434211
H	-0.090568	-1.475167	1.525267
H	-0.726990	-3.072207	1.242470
H	1.567750	0.235350	-0.860613
H	3.128439	-0.390796	-1.344560
H	-2.573445	-1.573068	1.121991
H	-2.272143	-2.078158	-0.521196
H	4.222122	1.082108	0.375511
H	3.367620	1.950960	-0.876953
H	2.303962	1.466785	1.959437
H	2.874763	2.990696	1.298017
H	1.402918	2.254769	0.670422
H	-1.283480	3.093725	0.593961
H	-1.192822	2.724253	-1.995916

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	1.694571
S1	C14	1.711266
O2	C12	1.229559
N3	C12	1.370457
N3	C9	1.456970
C4	C5	1.527206
C4	C6	1.528825
C4	H15	1.094087
C4	H16	1.094418
C5	C7	1.528010
C5	H17	1.092927
C5	H18	1.092671
C6	H19	1.094592
C6	H20	1.093421
C6	C8	1.525515
C7	H22	1.092729
C7	H21	1.092226
C7	C9	1.522307
C8	H23	1.095507
C8	H24	1.094837
C8	C10	1.526091
C9	H26	1.090825
C9	H25	1.089718
C10	H28	1.093175
C10	H27	1.094437
C10	C11	1.522443
C11	H31	1.092565
C11	H30	1.090879
C11	H29	1.090818
C12	C13	1.452767
C13	H32	1.079319
C13	C14	1.342838
C14	H33	1.080099

Solvation input


CPCM Dielectric	-0.02563220Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85268021	Eh
Nuclear Repulsion	1074.18470519	Eh
Electronic Energy	-2033.03738540	Eh
One Electron Energy	-3442.96841728	Eh
Two Electron Energy	1409.93103188	Eh
Potential Energy	-1914.36783696	Eh
Kinetic Energy	955.51515674	Eh
Virial Ratio	2.00349290
Dispersion correction	-0.016350480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24639	-19.96450	0.28189
y	-5.35537	5.09597	-0.25940
z	3.58406	-5.83940	-2.25535
μ [Debye]			5.81475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85268021	Eh
Final Single Point Energy	-958.86903069
CPCM Dielectric	-0.0256322	Eh
Nuclear Repulsion	1074.18470519	Eh
Dispersion correction	-0.016350480	Eh

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