piperalin_CONF15_water

Title:	piperalin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435077
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_CONF15_water
Cl	2.943723	-2.298608	2.369508
Cl	4.899379	0.018010	1.560802
O	-0.966079	-1.695631	-1.016092
O	-0.353175	-0.190729	-2.559509
N	-2.973184	0.734221	-0.339019
C	-2.133102	1.760540	0.273880
C	-1.895716	2.885296	-0.733342
C	-4.255637	1.232774	-0.801596
C	-3.201960	3.461764	-1.266619
C	-4.080240	2.347924	-1.821122
C	-3.090381	-0.471655	0.454457
C	-2.650147	2.292394	1.612960
C	-3.285753	-1.730256	-0.388397
C	-2.301193	-1.847523	-1.532643
C	-0.142690	-0.812796	-1.543386
C	1.101270	-0.643723	-0.747193
C	1.404445	-1.465388	0.332984
C	1.975076	0.379590	-1.101633
C	2.575883	-1.266294	1.042888
C	3.138237	0.584891	-0.385535
C	3.445191	-0.240021	0.685803
H	-1.164244	1.287197	0.469182
H	-1.309566	2.490040	-1.568586
H	-1.289658	3.666504	-0.268243
H	-4.885327	1.592378	0.029847
H	-4.806750	0.407807	-1.259272
H	-2.995670	4.206470	-2.038680
H	-3.735028	3.987286	-0.468529
H	-5.061547	2.733321	-2.106641
H	-3.624852	1.938063	-2.727808
H	-2.174590	-0.584389	1.039402
H	-3.906228	-0.416671	1.191183
H	-3.598424	2.823479	1.521170
H	-2.793417	1.485466	2.333583
H	-1.927828	2.986448	2.046056
H	-3.216753	-2.599931	0.269710
H	-4.285855	-1.762131	-0.828312
H	-2.501903	-1.099018	-2.295167
H	-2.356627	-2.830687	-2.001413
H	0.742537	-2.267567	0.627702
H	1.749532	1.029266	-1.935495
H	3.810640	1.386342	-0.657840

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	1.720726
Cl2	C21	1.716644
O3	C15	1.317348
O3	C14	1.439592
O4	C15	1.209867
N5	C8	1.451626
N5	C11	1.448267
N5	C6	1.461066
C6	H22	1.095848
C6	C7	1.528373
C6	C12	1.530797
C7	H23	1.094272
C7	H24	1.092662
C7	C9	1.524130
C8	C10	1.521104
C8	H25	1.103233
C8	H26	1.092595
C9	H28	1.094204
C9	H27	1.092346
C9	C10	1.522987
C10	H30	1.094278
C10	H29	1.092252
C11	H31	1.092494
C11	C13	1.527301
C11	H32	1.100634
C12	H34	1.091310
C12	H33	1.090736
C12	H35	1.091342
C13	H36	1.092795
C13	H37	1.093044
C13	C14	1.514070
C14	H38	1.087192
C14	H39	1.090610
C15	C16	1.486589
C16	C18	1.391522
C16	C17	1.390622
C17	H40	1.080959
C17	C19	1.384149
C18	C20	1.381263
C18	H41	1.080868
C19	C21	1.391561
C20	H42	1.081018
C20	C21	1.386530

Solvation input


CPCM Dielectric	-0.02057397Eh
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	-1748.07380010	Eh
Nuclear Repulsion	2011.21433807	Eh
Electronic Energy	-3759.28813817	Eh
One Electron Energy	-6394.97892857	Eh
Two Electron Energy	2635.69079040	Eh
Potential Energy	-3491.09709297	Eh
Kinetic Energy	1743.02329287	Eh
Virial Ratio	2.00289756
Dispersion correction	-0.022922147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.08605	55.93900	-1.14705
y	22.35821	-22.42168	-0.06348
z	-13.30097	13.75695	0.45598
μ [Debye]			3.14165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0738001	Eh
Final Single Point Energy	-1748.09672225
CPCM Dielectric	-0.02057397	Eh
Nuclear Repulsion	2011.21433807	Eh
Dispersion correction	-0.022922147	Eh

Report data

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