piperalin_CONF284_water

Title:	piperalin_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435034
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_CONF284_water
Cl	5.086736	-2.808127	0.378593
Cl	5.447355	0.289623	0.719945
O	-0.946170	-1.209036	-0.147018
O	-0.182715	-3.288656	0.138197
N	-4.250004	1.611357	-0.106089
C	-3.941497	2.303899	-1.363744
C	-5.044205	3.317021	-1.674640
C	-4.418762	2.531842	1.009535
C	-5.258873	4.307609	-0.539044
C	-5.519284	3.546940	0.752027
C	-3.285169	0.582419	0.249272
C	-2.554259	2.948265	-1.428757
C	-3.140804	-0.513723	-0.797275
C	-2.295024	-1.677611	-0.334098
C	0.002254	-2.093913	0.081182
C	1.339163	-1.466577	0.243090
C	2.451844	-2.299886	0.251915
C	1.504689	-0.092353	0.386503
C	3.719368	-1.764166	0.390600
C	2.771251	0.440959	0.540819
C	3.881061	-0.390033	0.538719
H	-3.979441	1.553675	-2.157861
H	-5.978835	2.779451	-1.860790
H	-4.796249	3.837147	-2.603019
H	-3.485195	3.064960	1.254640
H	-4.667789	1.943430	1.896183
H	-6.092131	4.974687	-0.770607
H	-4.376836	4.944001	-0.419683
H	-5.582165	4.228784	1.603180
H	-6.482469	3.032019	0.687310
H	-2.297552	1.008791	0.482999
H	-3.633594	0.118751	1.177138
H	-2.415929	3.422300	-2.401912
H	-2.401083	3.715709	-0.669125
H	-1.755691	2.212875	-1.318181
H	-4.125776	-0.922513	-1.035693
H	-2.727833	-0.129882	-1.733147
H	-2.304233	-2.471266	-1.082920
H	-2.664355	-2.090559	0.607964
H	2.336442	-3.369606	0.142772
H	0.657159	0.577890	0.386860
H	2.897955	1.507867	0.659473

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	1.720376
Cl2	C21	1.716989
O3	C15	1.317039
O3	C14	1.440128
O4	C15	1.210320
N5	C8	1.456155
N5	C11	1.454614
N5	C6	1.468498
C6	C12	1.530968
C6	H22	1.093114
C6	C7	1.529391
C7	C9	1.522145
C7	H24	1.092658
C7	H23	1.094151
C8	C10	1.519172
C8	H25	1.102651
C8	H26	1.092881
C9	H28	1.094181
C9	H27	1.092215
C9	C10	1.520952
C10	H29	1.092395
C10	H30	1.094101
C11	H32	1.094223
C11	C13	1.522376
C11	H31	1.100822
C12	H35	1.091209
C12	H34	1.090630
C12	H33	1.091272
C13	H37	1.092582
C13	H36	1.092759
C13	C14	1.511460
C14	H38	1.091195
C14	H39	1.092892
C15	C16	1.485628
C16	C17	1.390159
C16	C18	1.391567
C17	H40	1.081448
C17	C19	1.383057
C18	H41	1.080524
C18	C20	1.382901
C19	C21	1.391519
C20	C21	1.386445
C20	H42	1.080937

Solvation input


CPCM Dielectric	-0.02196531Eh
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	-1748.07889112	Eh
Nuclear Repulsion	1875.25720721	Eh
Electronic Energy	-3623.33609832	Eh
One Electron Energy	-6122.07779848	Eh
Two Electron Energy	2498.74170016	Eh
Potential Energy	-3491.09102427	Eh
Kinetic Energy	1743.01213315	Eh
Virial Ratio	2.00290690
Dispersion correction	-0.019256908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.78606	72.70271	-1.08335
y	34.55333	-32.83603	1.71729
z	-8.69135	8.47943	-0.21192
μ [Debye]			5.18904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07889112	Eh
Final Single Point Energy	-1748.09814802
CPCM Dielectric	-0.02196531	Eh
Nuclear Repulsion	1875.25720721	Eh
Dispersion correction	-0.019256908	Eh

Report data

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