octhilinone_CONF177_water

Title:	octhilinone_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380094
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_CONF177_water
S	-1.416480	1.143757	-1.379259
O	-3.563407	-0.697232	1.103465
N	-2.112654	-0.183274	-0.589084
C	1.876625	-1.992172	0.566435
C	0.750695	-1.379145	-0.258197
C	3.241233	-1.355565	0.317768
C	-0.583005	-2.081591	-0.044688
C	3.338412	0.106933	0.735863
C	-1.716997	-1.548140	-0.906541
C	4.735337	0.687127	0.554627
C	4.829747	2.145158	0.976556
C	-2.985164	0.142103	0.414070
C	-3.093143	1.588449	0.491292
C	-2.312739	2.222053	-0.399886
H	1.938510	-3.062173	0.344676
H	1.629215	-1.917244	1.630969
H	1.017475	-1.422724	-1.320310
H	0.654133	-0.319155	-0.010008
H	3.494562	-1.447181	-0.744300
H	4.001337	-1.927969	0.858735
H	-0.872953	-2.031898	1.008522
H	-0.477994	-3.143787	-0.284055
H	3.039834	0.203096	1.785925
H	2.628492	0.712039	0.163112
H	-2.604226	-2.170456	-0.792395
H	-1.447651	-1.586529	-1.963376
H	5.452331	0.093047	1.129519
H	5.033885	0.590279	-0.493778
H	5.837787	2.538546	0.838822
H	4.150864	2.771512	0.394661
H	4.569812	2.270650	2.029418
H	-3.738298	2.083337	1.200689
H	-2.205994	3.286623	-0.546639

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	1.710314
S1	N3	1.694121
O2	C12	1.230493
N3	C12	1.368745
N3	C9	1.456085
C4	C6	1.526191
C4	H15	1.094490
C4	H16	1.095472
C4	C5	1.524316
C5	H17	1.095972
C5	H18	1.092932
C5	C7	1.522423
C6	C8	1.524188
C6	H19	1.095700
C6	H20	1.094555
C7	H21	1.093522
C7	H22	1.093885
C7	C9	1.520953
C8	H23	1.095913
C8	C10	1.523441
C8	H24	1.094616
C9	H26	1.091293
C9	H25	1.089716
C10	C11	1.520787
C10	H28	1.094378
C10	H27	1.094309
C11	H29	1.090811
C11	H31	1.091711
C11	H30	1.091697
C12	C13	1.452425
C13	C14	1.343385
C13	H32	1.079066
C14	H33	1.079926

Solvation input


CPCM Dielectric	-0.02657072Eh
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	-958.85664764	Eh
Nuclear Repulsion	1003.72012446	Eh
Electronic Energy	-1962.57677210	Eh
One Electron Energy	-3301.77023670	Eh
Two Electron Energy	1339.19346459	Eh
Potential Energy	-1914.37627925	Eh
Kinetic Energy	955.51963161	Eh
Virial Ratio	2.00349236
Dispersion correction	-0.012608082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.31002	-28.88211	1.42792
y	-4.31738	5.41780	1.10042
z	4.97233	-6.40876	-1.43643
μ [Debye]			5.85895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85664764	Eh
Final Single Point Energy	-958.86925572
CPCM Dielectric	-0.02657072	Eh
Nuclear Repulsion	1003.72012446	Eh
Dispersion correction	-0.012608082	Eh

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