piperalin_CONF5_water

Title:	piperalin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435024
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_CONF5_water
Cl	2.454780	0.948310	2.385178
Cl	4.564467	0.694884	0.074656
O	-1.426972	-2.048317	0.721387
O	-0.876566	-2.972168	-1.238589
N	-2.603542	0.535307	-0.376520
C	-2.530069	1.795386	0.361616
C	-1.154133	2.428124	0.149191
C	-2.373357	0.695896	-1.800781
C	-0.831501	2.620232	-1.327191
C	-1.007958	1.307488	-2.076866
C	-3.795221	-0.236906	-0.080309
C	-3.659145	2.785835	0.062283
C	-3.656671	-1.734017	-0.338193
C	-2.789222	-2.502767	0.641202
C	-0.606471	-2.284029	-0.279808
C	0.704007	-1.599643	-0.120754
C	0.974984	-0.789817	0.976893
C	1.644828	-1.712930	-1.139711
C	2.162889	-0.084031	1.040271
C	2.835661	-1.014783	-1.071944
C	3.095554	-0.191924	0.013894
H	-2.609360	1.534466	1.422363
H	-0.393139	1.784728	0.602204
H	-1.110467	3.381996	0.680635
H	-3.154571	1.309197	-2.282097
H	-2.426361	-0.282846	-2.281670
H	0.189392	2.991331	-1.442780
H	-1.485946	3.382587	-1.760446
H	-0.891725	1.456205	-3.152846
H	-0.229492	0.602131	-1.769704
H	-4.043566	-0.089881	0.975238
H	-4.669224	0.121034	-0.647418
H	-3.565581	3.662723	0.705120
H	-3.655342	3.137583	-0.970160
H	-4.639866	2.348451	0.256409
H	-4.652096	-2.177227	-0.241302
H	-3.353937	-1.930528	-1.367635
H	-2.807214	-3.569884	0.411724
H	-3.165823	-2.375523	1.655304
H	0.260094	-0.679720	1.779883
H	1.450755	-2.335355	-2.001949
H	3.560591	-1.099312	-1.869559

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	1.720379
Cl2	C21	1.716923
O3	C14	1.438290
O3	C15	1.315741
O4	C15	1.210681
N5	C8	1.451652
N5	C6	1.462205
N5	C11	1.450570
C6	C7	1.529275
C6	C12	1.531471
C6	H22	1.095240
C7	C9	1.523385
C7	H24	1.092800
C7	H23	1.094665
C8	H25	1.103675
C8	H26	1.091787
C8	C10	1.521375
C9	C10	1.521988
C9	H27	1.092382
C9	H28	1.094163
C10	H30	1.094480
C10	H29	1.092410
C11	H32	1.101642
C11	C13	1.525464
C11	H31	1.094290
C12	H33	1.091296
C12	H35	1.091239
C12	H34	1.090724
C13	H37	1.090878
C13	H36	1.093935
C13	C14	1.517451
C14	H38	1.091660
C14	H39	1.089230
C15	C16	1.486955
C16	C17	1.390710
C16	C18	1.391493
C17	C19	1.383210
C17	H40	1.080732
C18	C20	1.382058
C18	H41	1.080986
C19	C21	1.391026
C20	H42	1.081138
C20	C21	1.386970

Solvation input


CPCM Dielectric	-0.01999836Eh
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	-1748.07349226	Eh
Nuclear Repulsion	2076.89572828	Eh
Electronic Energy	-3824.96922053	Eh
One Electron Energy	-6526.54219213	Eh
Two Electron Energy	2701.57297160	Eh
Potential Energy	-3491.08632245	Eh
Kinetic Energy	1743.01283020	Eh
Virial Ratio	2.00290340
Dispersion correction	-0.025065052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.39937	47.19791	-1.20146
y	8.69658	-8.46865	0.22793
z	-14.03198	14.18629	0.15432
μ [Debye]			3.13299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07349226	Eh
Final Single Point Energy	-1748.09855731
CPCM Dielectric	-0.01999836	Eh
Nuclear Repulsion	2076.89572828	Eh
Dispersion correction	-0.025065052	Eh

Report data

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