dimepiperate_CONF14_octanol

Title:	dimepiperate_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF14_octanol
S	0.020309	-1.396199	1.082551
O	0.227680	-0.807904	-1.479025
N	2.189118	-0.847527	-0.347234
C	3.809382	1.500804	0.024053
C	3.115308	1.202346	-1.302600
C	3.103609	0.816418	1.191827
C	2.922992	-0.297827	-1.483550
C	2.904079	-0.666554	0.908702
C	-1.768571	-1.169199	0.672506
C	0.846920	-0.955833	-0.443384
C	-2.016546	0.219872	0.108192
C	-2.254195	-2.310267	-0.212185
C	-2.453277	-1.284794	2.040110
C	-2.794920	0.422465	-1.027104
C	-1.508177	1.342391	0.764102
C	-3.049054	1.704735	-1.500419
C	-1.756818	2.621231	0.292762
C	-2.528070	2.809830	-0.847239
H	4.844652	1.147123	-0.025552
H	3.857422	2.578727	0.192456
H	2.138182	1.694063	-1.337501
H	3.699484	1.597084	-2.137040
H	3.681037	0.934971	2.111415
H	2.126938	1.278569	1.367151
H	2.403390	-0.529706	-2.409605
H	3.893062	-0.800504	-1.523093
H	3.871060	-1.166890	0.810691
H	2.390394	-1.163314	1.729684
H	-3.339376	-2.268603	-0.326932
H	-2.016670	-3.266304	0.254161
H	-1.806740	-2.297847	-1.202971
H	-2.273933	-2.261061	2.494540
H	-3.530924	-1.173483	1.909645
H	-2.121370	-0.517925	2.739779
H	-3.208919	-0.417918	-1.567444
H	-0.897040	1.219732	1.649885
H	-3.652780	1.833437	-2.389968
H	-1.343722	3.473806	0.816923
H	-2.719296	3.808025	-1.219859

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	C10	1.790443
S1	C9	1.849259
O2	C10	1.215686
N3	C7	1.460122
N3	C8	1.456467
N3	C10	1.349989
C4	H20	1.092056
C4	C6	1.526498
C4	H19	1.095141
C4	C5	1.526704
C5	C7	1.523236
C5	H22	1.092415
C5	H21	1.094431
C6	H23	1.092300
C6	H24	1.094627
C6	C8	1.522885
C7	H25	1.086891
C7	H26	1.093290
C8	H27	1.093158
C8	H28	1.088418
C9	C13	1.533794
C9	C12	1.523334
C9	C11	1.519691
C11	C15	1.395961
C11	C14	1.391333
C12	H30	1.089910
C12	H29	1.092026
C12	H31	1.087211
C13	H32	1.091681
C13	H33	1.091208
C13	H34	1.089856
C14	H35	1.081483
C14	C16	1.390262
C15	H36	1.083118
C15	C17	1.385430
C16	C18	1.385389
C16	H37	1.082750
C17	C18	1.389245
C17	H38	1.082718
C18	H39	1.082500

Solvation input


CPCM Dielectric	-0.02054603Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1112.53166914	Eh
Nuclear Repulsion	1533.75301149	Eh
Electronic Energy	-2646.28468063	Eh
One Electron Energy	-4567.32829984	Eh
Two Electron Energy	1921.04361920	Eh
Potential Energy	-2221.03596055	Eh
Kinetic Energy	1108.50429141	Eh
Virial Ratio	2.00363316
Dispersion correction	-0.019579472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65149	-4.68296	0.96853
y	3.07035	-2.71004	0.36031
z	1.88473	-0.94993	0.93480
μ [Debye]			3.54189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53166914	Eh
Final Single Point Energy	-1112.55124861
CPCM Dielectric	-0.02054603	Eh
Nuclear Repulsion	1533.75301149	Eh
Dispersion correction	-0.019579472	Eh

Report data

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