piperalin_CONF166_water

Title:	piperalin_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435069
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_CONF166_water
Cl	3.581222	1.137870	-0.201026
Cl	5.706821	-1.157814	0.052302
O	-0.854683	-1.280038	1.042831
O	-0.416040	-3.416552	1.514056
N	-3.774418	1.519898	-0.497205
C	-4.463731	1.623691	-1.785592
C	-5.319908	2.890096	-1.799057
C	-2.919911	2.666496	-0.229461
C	-4.500175	4.141103	-1.506194
C	-3.713807	3.963045	-0.214273
C	-3.059277	0.265355	-0.334961
C	-3.555158	1.546544	-3.015428
C	-2.973372	-0.164363	1.125374
C	-2.252503	-1.474974	1.331559
C	-0.047944	-2.313496	1.180469
C	1.370862	-1.988011	0.888070
C	1.769423	-0.709605	0.513639
C	2.318758	-3.000570	1.002095
C	3.104537	-0.450534	0.257214
C	3.651064	-2.741771	0.745028
C	4.048457	-1.466865	0.370860
H	-5.144189	0.767744	-1.838121
H	-6.108463	2.793344	-1.046866
H	-5.821584	2.975624	-2.766023
H	-2.096922	2.748201	-0.958658
H	-2.442424	2.528490	0.742702
H	-5.155895	5.011967	-1.437011
H	-3.810722	4.342226	-2.331455
H	-3.029678	4.800335	-0.059437
H	-4.401451	3.955070	0.636547
H	-3.598228	-0.513343	-0.881730
H	-2.052909	0.307504	-0.777851
H	-2.860860	2.384612	-3.085792
H	-2.964600	0.629017	-3.024609
H	-4.159915	1.548551	-3.923772
H	-2.508421	0.607226	1.744498
H	-3.984674	-0.302941	1.513969
H	-2.654363	-2.250435	0.674814
H	-2.360726	-1.812595	2.363706
H	1.053212	0.094327	0.418028
H	2.023669	-3.998674	1.294084
H	4.384953	-3.530549	0.835941

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	1.720535
Cl2	C21	1.716730
O3	C15	1.318259
O3	C14	1.440578
O4	C15	1.209755
N5	C11	1.453144
N5	C6	1.464878
N5	C8	1.454839
C6	H22	1.094727
C6	C12	1.530997
C6	C7	1.528726
C7	H23	1.094062
C7	H24	1.092711
C7	C9	1.524057
C8	C10	1.520375
C8	H25	1.102595
C8	H26	1.091852
C9	H27	1.092318
C9	H28	1.094007
C9	C10	1.522872
C10	H29	1.092273
C10	H30	1.093989
C11	H31	1.093524
C11	C13	1.524669
C11	H32	1.100320
C12	H33	1.090577
C12	H35	1.091249
C12	H34	1.091191
C13	H37	1.092219
C13	H36	1.093089
C13	C14	1.509922
C14	H38	1.092770
C14	H39	1.091342
C15	C16	1.484738
C16	C18	1.391684
C16	C17	1.390457
C17	C19	1.383980
C17	H40	1.080928
C18	C20	1.381340
C18	H41	1.080993
C19	C21	1.391700
C20	C21	1.386834
C20	H42	1.081216

Solvation input


CPCM Dielectric	-0.02086871Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07902711	Eh
Nuclear Repulsion	1887.14416655	Eh
Electronic Energy	-3635.22319366	Eh
One Electron Energy	-6146.08989682	Eh
Two Electron Energy	2510.86670316	Eh
Potential Energy	-3491.09613868	Eh
Kinetic Energy	1743.01711157	Eh
Virial Ratio	2.00290411
Dispersion correction	-0.018856610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.59417	65.98662	-0.60755
y	21.51178	-21.13964	0.37214
z	-10.88479	10.58273	-0.30205
μ [Debye]			1.96697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07902711	Eh
Final Single Point Energy	-1748.09788372
CPCM Dielectric	-0.02086871	Eh
Nuclear Repulsion	1887.14416655	Eh
Dispersion correction	-0.018856610	Eh

Report data

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