octhilinone_CONF35_water

Title:	octhilinone_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380044
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_CONF35_water
S	-1.379378	0.811013	1.102973
O	-2.481213	-0.053924	-2.394832
N	-1.859701	-0.176946	-0.189986
C	2.059668	-2.153490	-0.716774
C	0.606727	-1.768763	-0.990239
C	2.703481	-1.451430	0.478799
C	-0.340021	-2.110579	0.151954
C	2.648422	0.069669	0.410520
C	-1.765175	-1.623025	-0.064336
C	3.386116	0.752228	1.554804
C	3.266468	2.267829	1.503527
C	-2.149013	0.497588	-1.347790
C	-2.003331	1.924216	-1.106498
C	-1.597935	2.209904	0.140506
H	2.649013	-1.934237	-1.612004
H	2.124320	-3.236055	-0.570351
H	0.269384	-2.282810	-1.894763
H	0.552811	-0.700309	-1.217949
H	3.748834	-1.769389	0.541762
H	2.238683	-1.786934	1.411177
H	0.036519	-1.714448	1.099609
H	-0.385800	-3.195014	0.282199
H	1.606373	0.404823	0.422259
H	3.065809	0.408206	-0.544506
H	-2.407857	-1.949905	0.754652
H	-2.182170	-2.038614	-0.980820
H	2.990324	0.388113	2.507868
H	4.441644	0.464717	1.533774
H	3.674025	2.667017	0.572859
H	2.222547	2.582271	1.564439
H	3.800767	2.743373	2.326906
H	-2.198188	2.660853	-1.870483
H	-1.414259	3.183554	0.569960

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	1.696619
S1	C14	1.712018
O2	C12	1.229154
N3	C12	1.370842
N3	C9	1.454602
C4	C5	1.527690
C4	C6	1.528652
C4	H16	1.094334
C4	H15	1.094000
C5	C7	1.522424
C5	H17	1.093713
C5	H18	1.093779
C6	H20	1.094499
C6	H19	1.094452
C6	C8	1.523626
C7	H22	1.093187
C7	H21	1.093962
C7	C9	1.521695
C8	H23	1.094684
C8	H24	1.095853
C8	C10	1.522979
C9	H26	1.089285
C9	H25	1.091161
C10	H28	1.094187
C10	C11	1.521181
C10	H27	1.094332
C11	H29	1.091603
C11	H30	1.091950
C11	H31	1.090674
C12	C13	1.454205
C13	C14	1.342007
C13	H32	1.079016
C14	H33	1.079890

Solvation input


CPCM Dielectric	-0.02623301Eh
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	-958.85553137	Eh
Nuclear Repulsion	1050.22902976	Eh
Electronic Energy	-2009.08456112	Eh
One Electron Energy	-3394.76574870	Eh
Two Electron Energy	1385.68118758	Eh
Potential Energy	-1914.37753849	Eh
Kinetic Energy	955.52200712	Eh
Virial Ratio	2.00348869
Dispersion correction	-0.014763249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.54752	-22.68426	0.86326
y	-4.88699	5.36757	0.48058
z	4.56765	-2.50232	2.06534
μ [Debye]			5.81943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85553137	Eh
Final Single Point Energy	-958.87029462
CPCM Dielectric	-0.02623301	Eh
Nuclear Repulsion	1050.22902976	Eh
Dispersion correction	-0.014763249	Eh

Report data

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