octhilinone_CONF33_water

Title:	octhilinone_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380050
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_CONF33_water
S	-1.366875	0.679609	1.200104
O	-2.127055	0.131784	-2.448768
N	-1.792349	-0.176942	-0.200752
C	2.013134	-2.250877	-0.547239
C	0.583790	-1.926270	-0.977177
C	2.537100	-1.399931	0.610025
C	-0.456294	-2.244467	0.090811
C	2.536244	0.097980	0.330599
C	-1.823686	-1.630816	-0.172053
C	3.086611	0.926439	1.483499
C	3.011859	2.421295	1.212803
C	-1.869911	0.588182	-1.336965
C	-1.607759	1.974441	-0.985902
C	-1.322035	2.144709	0.314348
H	2.675913	-2.120713	-1.407866
H	2.077865	-3.308286	-0.272692
H	0.342704	-2.484310	-1.885808
H	0.530923	-0.871070	-1.257082
H	3.557476	-1.720473	0.842005
H	1.955146	-1.594788	1.516496
H	-0.108240	-1.922699	1.076566
H	-0.590216	-3.326426	0.165653
H	1.517523	0.439503	0.119617
H	3.117476	0.301087	-0.575957
H	-2.538104	-1.953398	0.586691
H	-2.219500	-1.951254	-1.134725
H	2.525641	0.693710	2.393894
H	4.123104	0.638241	1.683092
H	3.582699	2.693168	0.322800
H	1.979544	2.739232	1.048638
H	3.406211	3.003965	2.046299
H	-1.636755	2.768230	-1.716483
H	-1.096778	3.068007	0.827501

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	1.696203
S1	C14	1.712627
O2	C12	1.229035
N3	C12	1.372010
N3	C9	1.454495
C4	C5	1.527495
C4	H15	1.094028
C4	H16	1.094386
C4	C6	1.529022
C5	C7	1.524343
C5	H17	1.093225
C5	H18	1.092972
C6	C8	1.523751
C6	H19	1.094408
C6	H20	1.094682
C7	H22	1.092782
C7	H21	1.093796
C7	C9	1.521652
C8	H23	1.094963
C8	H24	1.095868
C8	C10	1.522638
C9	H26	1.089076
C9	H25	1.090938
C10	H27	1.094381
C10	H28	1.094172
C10	C11	1.521006
C11	H29	1.091732
C11	H30	1.092570
C11	H31	1.090749
C12	C13	1.453851
C13	C14	1.342118
C13	H32	1.079208
C14	H33	1.080068

Solvation input


CPCM Dielectric	-0.02618758Eh
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	-958.85526737	Eh
Nuclear Repulsion	1063.52918639	Eh
Electronic Energy	-2022.38445376	Eh
One Electron Energy	-3421.37812720	Eh
Two Electron Energy	1398.99367344	Eh
Potential Energy	-1914.37660141	Eh
Kinetic Energy	955.52133404	Eh
Virial Ratio	2.00348912
Dispersion correction	-0.015608021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.70191	-21.01951	0.68240
y	-4.69574	4.97423	0.27849
z	3.93795	-1.76074	2.17722
μ [Debye]			5.84255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85526737	Eh
Final Single Point Energy	-958.87087539
CPCM Dielectric	-0.02618758	Eh
Nuclear Repulsion	1063.52918639	Eh
Dispersion correction	-0.015608021	Eh

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