piperalin_CONF24_octanol

Title:	piperalin_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435135
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_CONF24_octanol
Cl	3.723568	-0.114880	2.321155
Cl	4.555953	0.593852	-0.623654
O	-1.470342	-2.158075	-0.540554
O	-1.104976	-2.145956	1.664022
N	-2.743474	0.580636	-0.876922
C	-2.554355	1.290774	0.388889
C	-1.215560	2.031276	0.356472
C	-2.713990	1.463635	-2.029747
C	-1.101539	2.970602	-0.836797
C	-1.391429	2.208384	-2.121710
C	-3.885781	-0.314191	-0.910768
C	-3.701874	2.225623	0.786768
C	-3.799257	-1.512152	0.029347
C	-2.826557	-2.601049	-0.385415
C	-0.745537	-1.922361	0.532008
C	0.583711	-1.342889	0.200272
C	1.446374	-1.056106	1.251481
C	0.961857	-1.036169	-1.103876
C	2.672453	-0.465732	1.004471
C	2.187166	-0.445057	-1.350671
C	3.043937	-0.153722	-0.300024
H	-2.475030	0.535323	1.175694
H	-0.407622	1.294982	0.310530
H	-1.084449	2.578113	1.293733
H	-3.544212	2.190419	-2.030575
H	-2.847936	0.854762	-2.927693
H	-0.104251	3.415790	-0.871250
H	-1.805235	3.802530	-0.734415
H	-1.415593	2.884249	-2.980062
H	-0.588940	1.487433	-2.308501
H	-4.834111	0.209279	-0.710200
H	-3.976416	-0.692800	-1.933708
H	-4.649681	1.693410	0.882043
H	-3.493259	2.674901	1.759430
H	-3.854869	3.041869	0.079490
H	-3.626352	-1.202862	1.061444
H	-4.781237	-1.994518	0.034807
H	-3.092576	-2.982649	-1.371085
H	-2.866590	-3.438224	0.314913
H	1.162215	-1.285716	2.269754
H	0.307788	-1.243117	-1.938672
H	2.476667	-0.202225	-2.363911

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	1.720929
Cl2	C21	1.717497
O3	C14	1.435135
O3	C15	1.315786
O4	C15	1.208572
N5	C8	1.452433
N5	C6	1.463673
N5	C11	1.451457
C6	H22	1.093646
C6	C12	1.532661
C6	C7	1.530283
C7	H23	1.094076
C7	H24	1.093014
C7	C9	1.522900
C8	H25	1.103397
C8	H26	1.093149
C8	C10	1.520617
C9	C10	1.521846
C9	H27	1.092686
C9	H28	1.094429
C10	H29	1.092770
C10	H30	1.094829
C11	H31	1.101625
C11	H32	1.094516
C11	C13	1.525258
C12	H35	1.090829
C12	H34	1.091532
C12	H33	1.091176
C13	C14	1.517850
C13	H36	1.091229
C13	H37	1.094071
C14	H39	1.092211
C14	H38	1.089922
C15	C16	1.487527
C16	C18	1.392075
C16	C17	1.389774
C17	C19	1.383049
C17	H40	1.081826
C18	C20	1.382644
C18	H41	1.080518
C19	C21	1.391782
C20	C21	1.386648
C20	H42	1.081403

Solvation input


CPCM Dielectric	-0.01696744Eh
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	-1748.08485054	Eh
Nuclear Repulsion	2054.83232267	Eh
Electronic Energy	-3802.91717320	Eh
One Electron Energy	-6482.23618940	Eh
Two Electron Energy	2679.31901619	Eh
Potential Energy	-3491.09367687	Eh
Kinetic Energy	1743.00882633	Eh
Virial Ratio	2.00291222
Dispersion correction	-0.024549518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.44377	53.00236	-1.44142
y	12.79380	-12.74084	0.05296
z	-12.62073	11.10982	-1.51091
μ [Debye]			5.30947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08485054	Eh
Final Single Point Energy	-1748.10940005
CPCM Dielectric	-0.01696744	Eh
Nuclear Repulsion	2054.83232267	Eh
Dispersion correction	-0.024549518	Eh

Report data

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