piperalin_CONF256_octanol

Title:	piperalin_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435130
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF256_octanol
Cl	4.916737	-3.065068	-0.563613
Cl	5.595847	-0.172282	0.452115
O	-0.946708	-1.178498	0.628962
O	-0.354114	-3.207928	-0.088746
N	-3.429943	2.096033	-0.189700
C	-4.870881	2.145170	0.065144
C	-5.265204	3.570439	0.456694
C	-2.997831	3.025465	-1.219555
C	-4.842002	4.596193	-0.585661
C	-3.352311	4.459557	-0.863842
C	-2.897418	0.769756	-0.430857
C	-5.745387	1.603110	-1.068796
C	-3.120976	-0.201382	0.722324
C	-2.348223	-1.489619	0.551134
C	-0.067368	-2.090821	0.268956
C	1.330108	-1.586879	0.344874
C	2.351296	-2.433202	-0.071813
C	1.638555	-0.309301	0.803336
C	3.666535	-2.005481	-0.038792
C	2.953178	0.117716	0.836774
C	3.970195	-0.724754	0.413830
H	-5.062248	1.518432	0.940898
H	-4.788721	3.814591	1.411017
H	-6.344057	3.611537	0.626314
H	-3.415185	2.782249	-2.211501
H	-1.913046	2.935115	-1.321055
H	-5.077282	5.605182	-0.238694
H	-5.406249	4.451087	-1.512307
H	-3.043764	5.119959	-1.677846
H	-2.784652	4.760014	0.022200
H	-3.284621	0.313023	-1.357315
H	-1.822138	0.888261	-0.587779
H	-5.529874	0.554677	-1.282640
H	-6.798811	1.659553	-0.788838
H	-5.626825	2.156451	-2.001310
H	-2.855012	0.270434	1.672221
H	-4.174163	-0.483556	0.796425
H	-2.573266	-1.954654	-0.411700
H	-2.599139	-2.202709	1.339088
H	2.124238	-3.429204	-0.427572
H	0.865292	0.368810	1.135299
H	3.190208	1.111321	1.191482

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.720804
Cl2	C21	1.717392
O3	C15	1.317261
O3	C14	1.437741
O4	C15	1.207519
N5	C6	1.464125
N5	C11	1.449397
N5	C8	1.452985
C6	H22	1.093786
C6	C12	1.531147
C6	C7	1.529769
C7	C9	1.522424
C7	H24	1.092879
C7	H23	1.094248
C8	C10	1.519476
C8	H25	1.103311
C8	H26	1.093263
C9	H27	1.092612
C9	C10	1.521589
C9	H28	1.094579
C10	H29	1.092673
C10	H30	1.094341
C11	H31	1.103112
C11	C13	1.524111
C11	H32	1.093113
C12	H35	1.090791
C12	H33	1.091507
C12	H34	1.091451
C13	H36	1.093459
C13	H37	1.092848
C13	C14	1.511955
C14	H39	1.091938
C14	H38	1.092681
C15	C16	1.487501
C16	C17	1.390221
C16	C18	1.391953
C17	C19	1.383434
C17	H40	1.081730
C18	C20	1.382641
C18	H41	1.080726
C19	C21	1.391883
C20	H42	1.081320
C20	C21	1.386709

Solvation input


CPCM Dielectric	-0.01777127Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08926444	Eh
Nuclear Repulsion	1868.55050518	Eh
Electronic Energy	-3616.63976962	Eh
One Electron Energy	-6108.85290300	Eh
Two Electron Energy	2492.21313338	Eh
Potential Energy	-3491.09896150	Eh
Kinetic Energy	1743.00969705	Eh
Virial Ratio	2.00291425
Dispersion correction	-0.019057197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.98218	75.45739	-1.52480
y	36.46358	-35.11375	1.34983
z	-4.21261	4.45883	0.24622
μ [Debye]			5.21389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08926444	Eh
Final Single Point Energy	-1748.10832164
CPCM Dielectric	-0.01777127	Eh
Nuclear Repulsion	1868.55050518	Eh
Dispersion correction	-0.019057197	Eh

Report data

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