octhilinone_CONF314_water

Title:	octhilinone_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380054
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_CONF314_water
S	-1.795636	1.688819	-0.426851
O	-3.224310	-1.778143	-0.060785
N	-2.029216	0.046067	-0.773732
C	1.994955	-1.316519	0.464801
C	0.545445	-1.385871	-0.010178
C	2.404062	0.060469	0.978102
C	0.295809	-0.635840	-1.311851
C	3.791304	0.096367	1.614748
C	-1.164894	-0.616148	-1.736793
C	4.949540	-0.238554	0.677614
C	5.080611	0.715432	-0.501029
C	-2.951350	-0.582207	0.023594
C	-3.522308	0.395424	0.935851
C	-2.991571	1.620066	0.796295
H	2.655871	-1.633113	-0.348740
H	2.137737	-2.044901	1.269064
H	-0.102189	-0.994988	0.781646
H	0.257281	-2.431780	-0.149173
H	1.672386	0.384563	1.725119
H	2.348327	0.799684	0.173959
H	0.860458	-1.106760	-2.120690
H	0.669304	0.390585	-1.247760
H	3.808917	-0.595823	2.462707
H	3.959589	1.092576	2.036239
H	-1.547847	-1.629675	-1.848407
H	-1.273557	-0.128066	-2.706296
H	5.877115	-0.219055	1.255880
H	4.853378	-1.263681	0.309260
H	5.969731	0.492859	-1.092639
H	4.224218	0.658553	-1.175035
H	5.162913	1.751120	-0.163912
H	-4.288630	0.137727	1.650967
H	-3.237678	2.515035	1.348652

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	1.712038
S1	N3	1.695146
O2	C12	1.229589
N3	C9	1.453639
N3	C12	1.371418
C4	C6	1.525432
C4	H15	1.094939
C4	H16	1.094425
C4	C5	1.526923
C5	H17	1.095082
C5	H18	1.093748
C5	C7	1.522898
C6	C8	1.526777
C6	H20	1.093705
C6	H19	1.094724
C7	H21	1.093076
C7	C9	1.521386
C7	H22	1.094146
C8	H24	1.094718
C8	H23	1.094747
C8	C10	1.527057
C9	H26	1.090856
C9	H25	1.089196
C10	H28	1.093534
C10	H27	1.093237
C10	C11	1.521995
C11	H31	1.092278
C11	H29	1.090906
C11	H30	1.091297
C12	C13	1.453949
C13	C14	1.341978
C13	H32	1.079374
C14	H33	1.080109

Solvation input


CPCM Dielectric	-0.02641066Eh
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	-958.85474831	Eh
Nuclear Repulsion	1016.42369096	Eh
Electronic Energy	-1975.27843927	Eh
One Electron Energy	-3327.22951032	Eh
Two Electron Energy	1351.95107105	Eh
Potential Energy	-1914.37043190	Eh
Kinetic Energy	955.51568359	Eh
Virial Ratio	2.00349452
Dispersion correction	-0.013685074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.06716	-31.06293	1.00423
y	-3.64816	5.69252	2.04436
z	2.04462	-2.12365	-0.07903
μ [Debye]			5.79291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85474831	Eh
Final Single Point Energy	-958.86843338
CPCM Dielectric	-0.02641066	Eh
Nuclear Repulsion	1016.42369096	Eh
Dispersion correction	-0.013685074	Eh

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