dimepiperate_CONF5_octanol

Title:	dimepiperate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368384
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_CONF5_octanol
S	0.018364	-1.626030	-0.412992
O	0.222867	0.058222	1.608821
N	2.186016	-0.525340	0.645241
C	4.217744	1.061608	-0.634908
C	3.428817	0.000751	-1.395988
C	3.433259	1.576918	0.567747
C	2.948163	-1.095286	-0.454842
C	2.958311	0.422575	1.440304
C	-1.774775	-1.341374	-0.069653
C	0.845128	-0.557347	0.763937
C	-2.120437	0.136897	-0.136531
C	-2.464541	-2.071249	-1.229970
C	-2.165371	-2.023527	1.235343
C	-1.697335	0.910582	-1.218074
C	-2.907597	0.746716	0.835252
C	-2.036883	2.250374	-1.316746
C	-3.252322	2.089644	0.737575
C	-2.817060	2.849644	-0.335825
H	5.161640	0.626736	-0.289090
H	4.481176	1.886989	-1.299759
H	2.562335	0.453178	-1.887909
H	4.044179	-0.445996	-2.180024
H	4.049382	2.250103	1.168201
H	2.564697	2.152444	0.233459
H	2.366964	-1.843255	-0.990661
H	3.804602	-1.624641	-0.026738
H	3.817450	-0.111778	1.857805
H	2.360572	0.774997	2.276584
H	-3.546230	-1.979331	-1.116758
H	-2.221104	-3.135405	-1.231910
H	-2.194996	-1.658855	-2.202217
H	-1.867265	-3.071456	1.208540
H	-3.248965	-2.000171	1.368432
H	-1.706236	-1.563498	2.107208
H	-1.077397	0.468957	-1.988888
H	-3.255305	0.186739	1.692424
H	-1.687215	2.829000	-2.162548
H	-3.859484	2.540627	1.512358
H	-3.080528	3.897000	-0.409094

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	1.791866
S1	C9	1.847771
O2	C10	1.216537
N3	C10	1.346512
N3	C7	1.454610
N3	C8	1.458461
C4	H20	1.092098
C4	H19	1.095282
C4	C6	1.525562
C4	C5	1.525472
C5	H22	1.092230
C5	C7	1.522525
C5	H21	1.094289
C6	H24	1.094248
C6	H23	1.092397
C6	C8	1.522970
C7	H25	1.088279
C7	H26	1.094065
C8	H28	1.086673
C8	H27	1.094514
C9	C11	1.519618
C9	C13	1.523454
C9	C12	1.534546
C11	C15	1.391353
C11	C14	1.395471
C12	H30	1.091647
C12	H29	1.091475
C12	H31	1.089948
C13	H32	1.089835
C13	H33	1.091986
C13	H34	1.087465
C14	H35	1.083287
C14	C16	1.385666
C15	C17	1.389903
C15	H36	1.081304
C16	C18	1.389247
C16	H37	1.082800
C17	C18	1.385367
C17	H38	1.082737
C18	H39	1.082469

Solvation input


CPCM Dielectric	-0.02102509Eh
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	-1112.53250431	Eh
Nuclear Repulsion	1519.12023483	Eh
Electronic Energy	-2631.65273914	Eh
One Electron Energy	-4538.11991462	Eh
Two Electron Energy	1906.46717548	Eh
Potential Energy	-2221.03303233	Eh
Kinetic Energy	1108.50052802	Eh
Virial Ratio	2.00363732
Dispersion correction	-0.018862056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91626	-5.83060	1.08566
y	0.51739	-0.82113	-0.30375
z	-2.51893	1.64297	-0.87596
μ [Debye]			3.62883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53250431	Eh
Final Single Point Energy	-1112.55136637
CPCM Dielectric	-0.02102509	Eh
Nuclear Repulsion	1519.12023483	Eh
Dispersion correction	-0.018862056	Eh

Report data

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