dimepiperate_CONF9_octanol

Title:	dimepiperate_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368380
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_CONF9_octanol
S	0.016729	-1.709494	-0.370551
O	0.229166	-0.080075	1.694888
N	2.184773	-0.581777	0.671269
C	3.932621	1.248482	-0.701098
C	3.199485	0.131335	-1.438383
C	3.200672	1.641445	0.578824
C	2.916409	-1.035846	-0.502661
C	2.923163	0.415837	1.440067
C	-1.774097	-1.352928	-0.071886
C	0.846438	-0.657388	0.819983
C	-2.037636	0.141190	-0.158094
C	-2.468090	-2.057661	-1.244434
C	-2.237525	-2.006336	1.224132
C	-2.802975	0.805228	0.795443
C	-1.556620	0.878042	-1.241828
C	-3.070958	2.164535	0.678534
C	-1.819554	2.233743	-1.359841
C	-2.577992	2.886990	-0.396392
H	4.942047	0.908423	-0.447148
H	4.052525	2.116477	-1.352138
H	2.251996	0.502320	-1.842261
H	3.790553	-0.221928	-2.286396
H	3.790647	2.359511	1.152630
H	2.251479	2.129945	0.337159
H	2.384476	-1.835606	-1.014173
H	3.855467	-1.473686	-0.153822
H	3.863294	-0.040950	1.760264
H	2.370132	0.675112	2.338296
H	-3.545098	-1.907074	-1.162062
H	-2.283416	-3.133361	-1.228192
H	-2.151848	-1.671991	-2.213304
H	-3.321930	-1.926038	1.323988
H	-1.781128	-1.567545	2.108463
H	-1.993856	-3.068449	1.210544
H	-3.195999	0.273436	1.651393
H	-0.954767	0.393330	-2.000889
H	-3.664091	2.657158	1.438789
H	-1.425795	2.782628	-2.206324
H	-2.779407	3.947182	-0.484070

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	1.792405
S1	C9	1.850243
O2	C10	1.216460
N3	C10	1.348693
N3	C7	1.455878
N3	C8	1.459967
C4	C5	1.526137
C4	H20	1.091625
C4	H19	1.095021
C4	C6	1.525900
C5	H21	1.094752
C5	C7	1.522504
C5	H22	1.092375
C6	H24	1.094533
C6	H23	1.092219
C6	C8	1.523439
C7	H26	1.093262
C7	H25	1.088216
C8	H28	1.086224
C8	H27	1.093173
C9	C11	1.519629
C9	C13	1.523604
C9	C12	1.533996
C11	C14	1.391375
C11	C15	1.395997
C12	H30	1.091558
C12	H29	1.090600
C12	H31	1.089706
C13	H34	1.089790
C13	H32	1.091949
C13	H33	1.087602
C14	C16	1.390395
C14	H35	1.081629
C15	H36	1.083211
C15	C17	1.385997
C16	C18	1.385793
C16	H37	1.082807
C17	C18	1.389314
C17	H38	1.082984
C18	H39	1.082711

Solvation input


CPCM Dielectric	-0.02063923Eh
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	-1112.53202317	Eh
Nuclear Repulsion	1529.42396534	Eh
Electronic Energy	-2641.95598851	Eh
One Electron Energy	-4558.68639391	Eh
Two Electron Energy	1916.73040540	Eh
Potential Energy	-2221.02521559	Eh
Kinetic Energy	1108.49319242	Eh
Virial Ratio	2.00364353
Dispersion correction	-0.019350896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96980	-4.97099	0.99881
y	1.60399	-1.72406	-0.12008
z	-3.03413	2.04807	-0.98606
μ [Debye]			3.58056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53202317	Eh
Final Single Point Energy	-1112.55137407
CPCM Dielectric	-0.02063923	Eh
Nuclear Repulsion	1529.42396534	Eh
Dispersion correction	-0.019350896	Eh

Report data

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