octhilinone_CONF834_water

Title:	octhilinone_CONF834_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379961
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_CONF834_water
S	-2.555485	-0.336008	1.122765
O	-1.599124	0.936440	-2.285181
N	-2.006914	-0.400370	-0.476205
C	1.050237	-0.201250	0.555561
C	0.842439	-1.616428	0.017527
C	2.169199	-0.114801	1.594347
C	-0.014942	-1.729020	-1.241413
C	3.584155	-0.271118	1.040283
C	-1.522638	-1.646280	-1.054030
C	4.025781	0.877661	0.140961
C	5.461201	0.728493	-0.339849
C	-1.967987	0.806162	-1.118512
C	-2.435009	1.837089	-0.207439
C	-2.770375	1.357555	1.001780
H	0.131957	0.165634	1.018275
H	1.255006	0.479864	-0.276731
H	0.431631	-2.253266	0.809065
H	1.819314	-2.044836	-0.223640
H	1.996080	-0.876495	2.361595
H	2.103541	0.847811	2.111049
H	0.161606	-2.703734	-1.703057
H	0.308436	-0.988013	-1.975529
H	3.678521	-1.215717	0.494219
H	4.282031	-0.347176	1.880171
H	-1.863819	-2.461028	-0.414231
H	-2.020796	-1.785869	-2.014385
H	3.363407	0.953474	-0.725704
H	3.918637	1.820860	0.686062
H	6.158977	0.687491	0.498853
H	5.592506	-0.187597	-0.919268
H	5.760529	1.563349	-0.975184
H	-2.500265	2.875459	-0.494333
H	-3.151277	1.907762	1.850013

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	1.711424
S1	N3	1.691679
O2	C12	1.230508
N3	C9	1.456261
N3	C12	1.367404
C4	C5	1.528198
C4	H16	1.094786
C4	C6	1.529257
C4	H15	1.091763
C5	H18	1.093609
C5	H17	1.095837
C5	C7	1.527321
C6	C8	1.527587
C6	H19	1.094905
C6	H20	1.094492
C7	C9	1.521547
C7	H21	1.092864
C7	H22	1.092058
C8	H24	1.094636
C8	H23	1.095152
C8	C10	1.524305
C9	H25	1.090670
C9	H26	1.090838
C10	H28	1.094641
C10	C11	1.521138
C10	H27	1.093433
C11	H31	1.090978
C11	H29	1.091785
C11	H30	1.091874
C12	C13	1.452919
C13	C14	1.343367
C13	H32	1.079249
C14	H33	1.080423

Solvation input


CPCM Dielectric	-0.02642425Eh
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	-958.85195919	Eh
Nuclear Repulsion	1034.50663716	Eh
Electronic Energy	-1993.35859634	Eh
One Electron Energy	-3363.64283858	Eh
Two Electron Energy	1370.28424224	Eh
Potential Energy	-1914.36731524	Eh
Kinetic Energy	955.51535605	Eh
Virial Ratio	2.00349194
Dispersion correction	-0.014414203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.75537	-30.21914	-0.46377
y	-2.93195	2.20247	-0.72948
z	1.84198	0.27297	2.11495
μ [Debye]			5.80745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85195919	Eh
Final Single Point Energy	-958.86637339
CPCM Dielectric	-0.02642425	Eh
Nuclear Repulsion	1034.50663716	Eh
Dispersion correction	-0.014414203	Eh

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