piperalin_CONF278_water

Title:	piperalin_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435036
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_CONF278_water
Cl	5.038024	-2.977071	0.795699
Cl	5.600958	0.089445	0.427981
O	-0.878830	-1.160542	-0.239560
O	-0.204353	-3.233045	0.242670
N	-4.226855	1.650588	-0.112793
C	-4.023871	2.347037	-1.387966
C	-5.211683	3.271903	-1.656633
C	-4.390819	2.571141	1.002582
C	-5.443216	4.260336	-0.521789
C	-5.569022	3.508418	0.795142
C	-3.199029	0.668395	0.193752
C	-2.692449	3.091877	-1.518693
C	-3.079199	-0.434427	-0.850231
C	-2.239600	-1.605440	-0.395345
C	0.035415	-2.060582	0.063998
C	1.401203	-1.484590	0.158741
C	2.454444	-2.357804	0.406518
C	1.654296	-0.124340	0.004145
C	3.748347	-1.879113	0.492660
C	2.948655	0.354198	0.093137
C	3.998684	-0.519158	0.333145
H	-4.040017	1.586213	-2.172637
H	-6.111464	2.664372	-1.791779
H	-5.047377	3.796962	-2.600629
H	-3.482151	3.165658	1.191907
H	-4.554388	1.979383	1.906678
H	-6.341602	4.851343	-0.713701
H	-4.613687	4.971439	-0.464583
H	-5.625492	4.202496	1.636607
H	-6.497538	2.929950	0.799892
H	-2.215181	1.133356	0.360380
H	-3.471205	0.204098	1.146579
H	-2.623264	3.551129	-2.506207
H	-2.571451	3.887363	-0.782211
H	-1.836964	2.421661	-1.419506
H	-4.071798	-0.836888	-1.066816
H	-2.682234	-0.057386	-1.796009
H	-2.273941	-2.405111	-1.137277
H	-2.600549	-2.004518	0.555486
H	2.270402	-3.416398	0.528905
H	0.854137	0.576724	-0.185668
H	3.145173	1.410550	-0.026403

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	1.720643
Cl2	C21	1.716588
O3	C14	1.440104
O3	C15	1.318356
O4	C15	1.209993
N5	C8	1.455460
N5	C11	1.454338
N5	C6	1.467075
C6	H22	1.093079
C6	C7	1.529201
C6	C12	1.531196
C7	H23	1.094059
C7	H24	1.092617
C7	C9	1.522655
C8	H26	1.092850
C8	C10	1.519764
C8	H25	1.102258
C9	H28	1.094102
C9	H27	1.092345
C9	C10	1.521682
C10	H29	1.092244
C10	H30	1.093979
C11	H32	1.094317
C11	C13	1.523311
C11	H31	1.100868
C12	H33	1.091276
C12	H34	1.090800
C12	H35	1.091275
C13	H37	1.092812
C13	H36	1.092766
C13	C14	1.510999
C14	H38	1.091383
C14	H39	1.092532
C15	C16	1.485301
C16	C17	1.390400
C16	C18	1.392205
C17	C19	1.382299
C17	H40	1.081421
C18	C20	1.382853
C18	H41	1.080636
C19	C21	1.391974
C20	C21	1.386692
C20	H42	1.081105

Solvation input


CPCM Dielectric	-0.02159141Eh
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	-1748.07883690	Eh
Nuclear Repulsion	1868.38781169	Eh
Electronic Energy	-3616.46664859	Eh
One Electron Energy	-6108.38345871	Eh
Two Electron Energy	2491.91681013	Eh
Potential Energy	-3491.08773009	Eh
Kinetic Energy	1743.00889319	Eh
Virial Ratio	2.00290873
Dispersion correction	-0.019099402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.74077	73.73186	-1.00892
y	36.25418	-34.49990	1.75428
z	-9.64059	9.16346	-0.47713
μ [Debye]			5.28489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0788369	Eh
Final Single Point Energy	-1748.0979363
CPCM Dielectric	-0.02159141	Eh
Nuclear Repulsion	1868.38781169	Eh
Dispersion correction	-0.019099402	Eh

Report data

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