piperalin_CONF76_water

Title:	piperalin_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435018
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_CONF76_water
Cl	4.200096	-1.038343	-1.584644
Cl	5.537715	-0.541496	1.208827
O	-0.746468	-1.984002	-0.324127
O	-1.019587	-1.670977	1.878106
N	-3.380632	1.440039	-0.955031
C	-2.839935	2.724208	-0.499479
C	-3.493957	3.859196	-1.285905
C	-4.824643	1.358344	-0.795583
C	-5.013102	3.829518	-1.177670
C	-5.536389	2.455331	-1.570746
C	-2.705469	0.305863	-0.347710
C	-2.927236	2.964723	1.010271
C	-2.750016	-0.938920	-1.226490
C	-2.152571	-2.169378	-0.579988
C	-0.318930	-1.708818	0.892493
C	1.142500	-1.441014	0.933718
C	1.911963	-1.389802	-0.223781
C	1.741745	-1.215128	2.168958
C	3.265468	-1.111638	-0.141933
C	3.093978	-0.943370	2.250625
C	3.860105	-0.888648	1.095963
H	-1.776208	2.716738	-0.758328
H	-3.206849	3.773687	-2.338046
H	-3.099524	4.814974	-0.932470
H	-5.124748	1.405013	0.264140
H	-5.164080	0.386775	-1.159554
H	-5.450926	4.602630	-1.812715
H	-5.322692	4.060872	-0.154309
H	-6.611150	2.382655	-1.388996
H	-5.386314	2.296978	-2.642889
H	-1.661247	0.588720	-0.192232
H	-3.113907	0.065004	0.645934
H	-3.952544	3.026331	1.375559
H	-2.423342	2.178839	1.575043
H	-2.435360	3.905324	1.263390
H	-3.782807	-1.201134	-1.470092
H	-2.247686	-0.740284	-2.175839
H	-2.209016	-3.018607	-1.258647
H	-2.675831	-2.435329	0.337830
H	1.471787	-1.556768	-1.196581
H	1.159104	-1.249656	3.078464
H	3.555262	-0.770447	3.212868

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	1.720557
Cl2	C21	1.716866
O3	C15	1.318590
O3	C14	1.441164
O4	C15	1.209870
N5	C8	1.455083
N5	C11	1.452942
N5	C6	1.465937
C6	C12	1.531279
C6	C7	1.527877
C6	H22	1.094794
C7	H24	1.092705
C7	C9	1.523285
C7	H23	1.093958
C8	H25	1.102386
C8	H26	1.091622
C8	C10	1.520145
C9	H27	1.092096
C9	C10	1.522080
C9	H28	1.093910
C10	H29	1.092440
C10	H30	1.094116
C11	H32	1.100983
C11	C13	1.524376
C11	H31	1.092969
C12	H35	1.091211
C12	H33	1.090178
C12	H34	1.091096
C13	H36	1.093049
C13	H37	1.092271
C13	C14	1.512922
C14	H38	1.088556
C14	H39	1.089459
C15	C16	1.486336
C16	C18	1.391379
C16	C17	1.390863
C17	C19	1.384215
C17	H40	1.080728
C18	H41	1.080678
C18	C20	1.381686
C19	C21	1.391296
C20	C21	1.386791
C20	H42	1.081017

Solvation input


CPCM Dielectric	-0.02051531Eh
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	-1748.07777633	Eh
Nuclear Repulsion	1909.35001071	Eh
Electronic Energy	-3657.42778704	Eh
One Electron Energy	-6190.82952529	Eh
Two Electron Energy	2533.40173825	Eh
Potential Energy	-3491.10168063	Eh
Kinetic Energy	1743.02390431	Eh
Virial Ratio	2.00289949
Dispersion correction	-0.019669407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.84245	67.99636	-0.84610
y	25.77424	-25.80404	-0.02981
z	-4.76997	4.64862	-0.12135
μ [Debye]			2.17393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07777633	Eh
Final Single Point Energy	-1748.09744573
CPCM Dielectric	-0.02051531	Eh
Nuclear Repulsion	1909.35001071	Eh
Dispersion correction	-0.019669407	Eh

Report data

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