octhilinone_CONF38_water

Title:	octhilinone_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380036
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_CONF38_water
S	-1.330467	0.689739	-1.587829
O	-1.938462	-0.183229	2.025883
N	-1.623263	-0.301748	-0.244030
C	1.147507	-1.637543	0.951462
C	0.576852	-2.781287	0.118353
C	1.819274	-0.527667	0.153375
C	-0.474217	-2.427880	-0.932852
C	2.248041	0.643735	1.029889
C	-1.741399	-1.740977	-0.428359
C	2.779824	1.842977	0.252136
C	4.056587	1.560954	-0.526335
C	-1.704828	0.365423	0.950012
C	-1.475688	1.780984	0.712692
C	-1.266534	2.072414	-0.580366
H	1.878835	-2.061601	1.647155
H	0.363980	-1.214969	1.584581
H	0.145675	-3.521761	0.798671
H	1.396645	-3.291743	-0.396159
H	1.143699	-0.150061	-0.619805
H	2.681044	-0.940710	-0.380373
H	-0.796344	-3.359919	-1.402690
H	-0.030426	-1.840727	-1.742433
H	3.003835	0.309770	1.749534
H	1.387352	0.968499	1.623694
H	-2.053539	-2.154036	0.530511
H	-2.559381	-1.925904	-1.126830
H	2.002162	2.197479	-0.432685
H	2.962966	2.664483	0.949941
H	3.906993	0.810617	-1.303703
H	4.428345	2.462209	-1.015828
H	4.847438	1.197235	0.133119
H	-1.481437	2.506069	1.511985
H	-1.080759	3.041187	-1.020103

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	1.695456
S1	C14	1.711975
O2	C12	1.230082
N3	C12	1.370221
N3	C9	1.455786
C4	C5	1.525735
C4	H15	1.094831
C4	C6	1.523167
C4	H16	1.092393
C5	H18	1.094234
C5	H17	1.094097
C5	C7	1.527964
C6	H20	1.094595
C6	H19	1.093981
C6	C8	1.524566
C7	C9	1.527121
C7	H22	1.094130
C7	H21	1.092342
C8	H23	1.095740
C8	C10	1.525082
C8	H24	1.094925
C9	H25	1.089716
C9	H26	1.091400
C10	H28	1.093318
C10	C11	1.521735
C10	H27	1.095176
C11	H29	1.090727
C11	H31	1.092070
C11	H30	1.090902
C12	C13	1.453492
C13	H32	1.079190
C13	C14	1.341893
C14	H33	1.080001

Solvation input


CPCM Dielectric	-0.02537001Eh
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	-958.85271213	Eh
Nuclear Repulsion	1081.08448805	Eh
Electronic Energy	-2039.93720018	Eh
One Electron Energy	-3456.73380757	Eh
Two Electron Energy	1416.79660739	Eh
Potential Energy	-1914.37048064	Eh
Kinetic Energy	955.51776852	Eh
Virial Ratio	2.00349020
Dispersion correction	-0.016775877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98175	-20.50654	0.47521
y	-4.09729	4.61259	0.51530
z	1.12892	-3.28813	-2.15921
μ [Debye]			5.77024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85271213	Eh
Final Single Point Energy	-958.869488
CPCM Dielectric	-0.02537001	Eh
Nuclear Repulsion	1081.08448805	Eh
Dispersion correction	-0.016775877	Eh

Report data

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