piperalin_CONF152_water

Title:	piperalin_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435076
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_CONF152_water
Cl	3.760735	0.466038	2.238169
Cl	5.646927	-0.832743	0.092471
O	-0.875377	-1.525385	1.035654
O	-0.689884	-2.792460	-0.798921
N	-3.757901	1.545985	-0.209628
C	-3.730742	1.432050	-1.672646
C	-4.810109	2.333688	-2.273432
C	-3.559163	2.916150	0.241352
C	-4.664292	3.783945	-1.832793
C	-4.617238	3.854983	-0.313598
C	-2.826824	0.657545	0.467185
C	-2.365362	1.687654	-2.317332
C	-3.074787	-0.818064	0.185577
C	-2.298387	-1.730717	1.113123
C	-0.200332	-2.081430	0.048636
C	1.247358	-1.750008	0.089751
C	1.773627	-0.888118	1.045883
C	2.088887	-2.323053	-0.858683
C	3.128109	-0.604551	1.049364
C	3.441562	-2.041189	-0.853468
C	3.965583	-1.180001	0.098884
H	-4.012374	0.404611	-1.917853
H	-5.792909	1.963033	-1.967257
H	-4.774124	2.253993	-3.362593
H	-2.559099	3.300860	-0.018057
H	-3.607881	2.921690	1.333103
H	-5.491729	4.381857	-2.221212
H	-3.749808	4.216127	-2.250112
H	-4.406232	4.872191	0.024138
H	-5.594183	3.582492	0.096845
H	-1.778646	0.907765	0.243135
H	-2.947474	0.824000	1.542103
H	-1.984432	2.691127	-2.123960
H	-1.610254	0.979231	-1.972700
H	-2.440594	1.570680	-3.399594
H	-4.131198	-1.048061	0.348405
H	-2.859176	-1.072186	-0.853935
H	-2.534403	-2.778343	0.922046
H	-2.542311	-1.516856	2.152992
H	1.142176	-0.428286	1.792678
H	1.696553	-2.995282	-1.608726
H	4.092100	-2.490169	-1.591044

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	1.720359
Cl2	C21	1.716842
O3	C15	1.318740
O3	C14	1.439833
O4	C15	1.209784
N5	C6	1.467699
N5	C11	1.454065
N5	C8	1.456102
C6	H22	1.093194
C6	C7	1.529355
C6	C12	1.531410
C7	H24	1.092666
C7	C9	1.522718
C7	H23	1.094086
C8	H25	1.102462
C8	H26	1.092851
C8	C10	1.519506
C9	H28	1.094174
C9	C10	1.521583
C9	H27	1.092255
C10	H29	1.092383
C10	H30	1.094137
C11	C13	1.522567
C11	H32	1.094400
C11	H31	1.100675
C12	H33	1.090623
C12	H35	1.091162
C12	H34	1.091248
C13	H36	1.093351
C13	H37	1.091628
C13	C14	1.515280
C14	H38	1.090749
C14	H39	1.089295
C15	C16	1.485711
C16	C17	1.390684
C16	C18	1.391430
C17	C19	1.383851
C17	H40	1.080684
C18	C20	1.381740
C18	H41	1.080917
C19	C21	1.391373
C20	H42	1.081111
C20	C21	1.386801

Solvation input


CPCM Dielectric	-0.02054453Eh
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	-1748.07794190	Eh
Nuclear Repulsion	1911.73926914	Eh
Electronic Energy	-3659.81721104	Eh
One Electron Energy	-6195.40500234	Eh
Two Electron Energy	2535.58779130	Eh
Potential Energy	-3491.09325449	Eh
Kinetic Energy	1743.01531259	Eh
Virial Ratio	2.00290452
Dispersion correction	-0.019754360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.16946	64.70499	-0.46448
y	21.51585	-21.24470	0.27115
z	-16.99296	17.12541	0.13245
μ [Debye]			1.40789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0779419	Eh
Final Single Point Energy	-1748.09769626
CPCM Dielectric	-0.02054453	Eh
Nuclear Repulsion	1911.73926914	Eh
Dispersion correction	-0.019754360	Eh

Report data

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