dimepiperate_CONF8_octanol

Title:	dimepiperate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368381
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_CONF8_octanol
S	0.022688	-1.428962	1.057618
O	0.200088	-0.804512	-1.498244
N	2.167111	-0.808446	-0.377716
C	3.920569	1.430417	0.059573
C	3.175040	1.235124	-1.257236
C	3.204577	0.733317	1.212675
C	2.897110	-0.241343	-1.507000
C	2.911722	-0.720878	0.870076
C	-1.772170	-1.197178	0.676324
C	0.829972	-0.949689	-0.468041
C	-2.027292	0.183896	0.094947
C	-2.273570	-2.349859	-0.184072
C	-2.432054	-1.290525	2.058097
C	-2.810046	0.368309	-1.040290
C	-1.514052	1.316364	0.729354
C	-3.066462	1.642533	-1.533104
C	-1.764799	2.587452	0.238298
C	-2.543155	2.757897	-0.899695
H	4.931492	1.019984	-0.036181
H	4.036710	2.494659	0.275979
H	2.224610	1.777540	-1.238319
H	3.755606	1.639139	-2.089818
H	3.809532	0.773525	2.121158
H	2.261457	1.242532	1.434344
H	2.336411	-0.393755	-2.425349
H	3.837329	-0.791537	-1.606965
H	3.846310	-1.272746	0.735729
H	2.381617	-1.217399	1.680401
H	-3.359536	-2.303286	-0.289751
H	-2.037453	-3.299343	0.296221
H	-1.834329	-2.356570	-1.178689
H	-3.512441	-1.182423	1.945926
H	-2.087403	-0.511921	2.738245
H	-2.243251	-2.258792	2.525760
H	-3.223965	-0.480659	-1.566896
H	-0.896358	1.208461	1.612506
H	-3.672995	1.756626	-2.422731
H	-1.348027	3.448303	0.745740
H	-2.736096	3.749846	-1.287697

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	1.791381
S1	C9	1.849493
O2	C10	1.216202
N3	C7	1.459379
N3	C8	1.455712
N3	C10	1.347609
C4	H20	1.092214
C4	C6	1.525856
C4	H19	1.095258
C4	C5	1.525758
C5	C7	1.523017
C5	H22	1.092464
C5	H21	1.094482
C6	H23	1.092213
C6	H24	1.094492
C6	C8	1.522439
C7	H25	1.086728
C7	H26	1.093946
C8	H27	1.093646
C8	H28	1.088196
C9	C13	1.534098
C9	C12	1.523272
C9	C11	1.520017
C11	C15	1.395841
C11	C14	1.391214
C12	H30	1.089932
C12	H29	1.092089
C12	H31	1.087309
C13	H34	1.091740
C13	H32	1.091561
C13	H33	1.089775
C14	H35	1.081383
C14	C16	1.390058
C15	H36	1.083119
C15	C17	1.385523
C16	C18	1.385314
C16	H37	1.082745
C17	C18	1.389215
C17	H38	1.082710
C18	H39	1.082467

Solvation input


CPCM Dielectric	-0.02077506Eh
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	-1112.53185413	Eh
Nuclear Repulsion	1531.07332240	Eh
Electronic Energy	-2643.60517654	Eh
One Electron Energy	-4561.98519800	Eh
Two Electron Energy	1918.38002147	Eh
Potential Energy	-2221.03559809	Eh
Kinetic Energy	1108.50374396	Eh
Virial Ratio	2.00363383
Dispersion correction	-0.019442848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96440	-4.94383	1.02057
y	2.93973	-2.60434	0.33539
z	2.15037	-1.20689	0.94349
μ [Debye]			3.63417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53185413	Eh
Final Single Point Energy	-1112.55129698
CPCM Dielectric	-0.02077506	Eh
Nuclear Repulsion	1531.0733224	Eh
Dispersion correction	-0.019442848	Eh

Report data

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