piperalin_CONF4_water

Title:	piperalin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465741
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF4_water
Cl	3.317092	-0.331557	1.832051
Cl	4.286391	0.416362	-1.058784
O	-2.006192	2.047096	-0.147010
O	-1.424817	2.163921	2.016274
N	-2.335238	-0.975943	-0.529013
C	-2.192485	-2.244849	0.281767
C	-0.746829	-2.718784	0.218600
C	-1.875365	-1.170136	-1.941276
C	-0.254284	-2.924816	-1.203367
C	-0.440603	-1.645259	-1.998812
C	-3.724163	-0.390176	-0.498063
C	-2.632953	-2.036546	1.716113
C	-3.941364	0.711276	0.531149
C	-3.415005	2.078604	0.138571
C	-1.137192	2.018620	0.853456
C	0.227848	1.699162	0.366196
C	1.066581	0.994595	1.220116
C	0.647792	2.009058	-0.923986
C	2.312916	0.585293	0.780315
C	1.907574	1.630545	-1.348701
C	2.738316	0.908639	-0.504221
H	-2.846666	-2.967129	-0.213012
H	-0.686299	-3.647201	0.788047
H	-0.110319	-1.991079	0.735435
H	-1.994064	-0.211913	-2.443680
H	-2.559544	-1.887365	-2.396520
H	-0.812855	-3.738899	-1.673526
H	0.795681	-3.219539	-1.196646
H	0.217066	-0.860825	-1.610547
H	-0.180224	-1.785560	-3.048690
H	-3.932192	-0.007593	-1.496541
H	-4.407494	-1.219312	-0.326084
H	-2.442946	-2.957633	2.265972
H	-2.063029	-1.238988	2.196333
H	-3.695344	-1.820275	1.811755
H	-5.022469	0.820502	0.639056
H	-3.573107	0.423072	1.514686
H	-3.636346	2.813758	0.912447
H	-3.872194	2.414406	-0.790268
H	0.742811	0.736127	2.219421
H	0.009734	2.555444	-1.604109
H	2.242825	1.884759	-2.344524
H	-1.684851	-0.307211	-0.115451

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.719050
Cl2	C21	1.716512
O3	C14	1.437812
O3	C15	1.325483
O4	C15	1.206643
N5	C11	1.507711
N5	C6	1.512569
N5	C8	1.497892
N5	H43	1.020411
C6	C12	1.514843
C6	H22	1.092908
C6	C7	1.522671
C7	H24	1.096275
C7	H23	1.090822
C7	C9	1.518894
C8	H26	1.090764
C8	H25	1.088435
C8	C10	1.512480
C9	H28	1.090566
C9	C10	1.518128
C9	H27	1.093518
C10	H29	1.094813
C10	H30	1.090745
C11	H31	1.089314
C11	C13	1.523040
C11	H32	1.088111
C12	H33	1.089426
C12	H35	1.088391
C12	H34	1.091569
C13	C14	1.516825
C13	H36	1.091953
C13	H37	1.089045
C14	H38	1.090104
C14	H39	1.088360
C15	C16	1.484187
C16	C17	1.388909
C16	C18	1.391746
C17	C19	1.383584
C17	H40	1.081778
C18	C20	1.382283
C18	H41	1.080844
C19	C21	1.391241
C20	H42	1.081056
C20	C21	1.387237

Solvation input


CPCM Dielectric	-0.11320152Eh
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	-1748.54850098	Eh
Nuclear Repulsion	2111.71628510	Eh
Electronic Energy	-3860.26478609	Eh
One Electron Energy	-6570.66701276	Eh
Two Electron Energy	2710.40222667	Eh
Potential Energy	-3491.92928754	Eh
Kinetic Energy	1743.38078656	Eh
Virial Ratio	2.00296419

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-47.58247	42.06733	-5.51514
y	-17.13658	15.17365	-1.96294
z	-7.67202	5.20780	-2.46422
μ [Debye]			16.14438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.54850098	Eh
Dispersion correction	-0.02694556	Eh
Final Single Point Energy	-1748.57544655	Eh
CPCM Dielectric	-0.11320152	Eh
Nuclear Repulsion	2111.7162851	Eh

Report data

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