piperalin_CONF186_water

Title:	piperalin_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435057
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_CONF186_water
Cl	3.918298	0.164932	2.182552
Cl	5.614449	-1.093010	-0.139756
O	-0.868304	-1.554877	1.148543
O	-0.866920	-2.579285	-0.844879
N	-3.056964	1.770972	-0.480032
C	-4.461925	2.032389	-0.149319
C	-4.740464	3.530830	-0.267969
C	-2.703780	2.233835	-1.814383
C	-4.387218	4.079475	-1.643173
C	-2.947973	3.722868	-1.982732
C	-2.653438	0.384849	-0.318668
C	-5.479008	1.208174	-0.941191
C	-2.858002	-0.160392	1.087095
C	-2.302581	-1.556270	1.275359
C	-0.288535	-2.024968	0.061205
C	1.179404	-1.792720	0.056743
C	1.801897	-1.022769	1.033399
C	1.936594	-2.342680	-0.973043
C	3.167395	-0.803413	0.974660
C	3.300864	-2.130328	-1.026673
C	3.920366	-1.358506	-0.055318
H	-4.594483	1.774082	0.904503
H	-4.156076	4.060884	0.489716
H	-5.791580	3.716425	-0.034646
H	-3.243950	1.684614	-2.602865
H	-1.644107	2.020204	-1.974935
H	-4.531160	5.161627	-1.666342
H	-5.057639	3.662668	-2.400469
H	-2.705734	4.011137	-3.008360
H	-2.267356	4.277182	-1.329636
H	-3.150247	-0.286912	-1.036808
H	-1.588926	0.349085	-0.564075
H	-5.442801	1.400136	-2.014027
H	-5.337780	0.136109	-0.796012
H	-6.488636	1.444824	-0.601979
H	-2.414819	0.512456	1.824920
H	-3.921961	-0.230379	1.326386
H	-2.749953	-2.263871	0.578305
H	-2.502473	-1.907010	2.286393
H	1.236952	-0.579549	1.840997
H	1.469886	-2.943086	-1.741042
H	3.885932	-2.562023	-1.826642

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	1.720625
Cl2	C21	1.716839
O3	C15	1.318871
O3	C14	1.439873
O4	C15	1.209456
N5	C11	1.452656
N5	C6	1.466842
N5	C8	1.455841
C6	H22	1.093085
C6	C7	1.528721
C6	C12	1.529983
C7	C9	1.522163
C7	H24	1.092580
C7	H23	1.093871
C8	C10	1.518286
C8	H25	1.102330
C8	H26	1.092850
C9	C10	1.521149
C9	H27	1.091929
C9	H28	1.093933
C10	H29	1.092562
C10	H30	1.094092
C11	H32	1.093019
C11	C13	1.521612
C11	H31	1.101729
C12	H35	1.091062
C12	H34	1.091030
C12	H33	1.090476
C13	H37	1.092780
C13	H36	1.092484
C13	C14	1.514071
C14	H39	1.088653
C14	H38	1.089369
C15	C16	1.486205
C16	C18	1.391493
C16	C17	1.390748
C17	C19	1.384251
C17	H40	1.080658
C18	C20	1.381739
C18	H41	1.080799
C19	C21	1.391384
C20	C21	1.386731
C20	H42	1.081025

Solvation input


CPCM Dielectric	-0.02103843Eh
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	-1748.07751591	Eh
Nuclear Repulsion	1907.84549376	Eh
Electronic Energy	-3655.92300967	Eh
One Electron Energy	-6187.79051149	Eh
Two Electron Energy	2531.86750182	Eh
Potential Energy	-3491.10611819	Eh
Kinetic Energy	1743.02860228	Eh
Virial Ratio	2.00289663
Dispersion correction	-0.019737292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.83141	68.71186	-1.11955
y	23.31627	-23.31368	0.00259
z	-14.41898	14.59408	0.17510
μ [Debye]			2.88028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07751591	Eh
Final Single Point Energy	-1748.09725321
CPCM Dielectric	-0.02103843	Eh
Nuclear Repulsion	1907.84549376	Eh
Dispersion correction	-0.019737292	Eh

Report data

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