piperalin_CONF5_water

Title:	piperalin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465742
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF5_water
Cl	3.793283	1.845363	-2.000250
Cl	4.495891	0.129021	0.532740
O	-1.912650	1.672728	0.517169
O	-1.298594	3.111182	-1.082083
N	-2.433604	-1.101918	-0.060196
C	-2.215892	-2.354582	0.753735
C	-0.763373	-2.796805	0.632072
C	-1.988019	-1.257765	-1.480799
C	-0.315704	-2.981332	-0.807988
C	-0.544084	-1.694038	-1.579103
C	-3.851995	-0.589791	-0.013317
C	-2.589899	-2.115947	2.203514
C	-4.040668	0.658039	0.833670
C	-3.321751	1.887394	0.320051
C	-1.023555	2.274660	-0.256868
C	0.349180	1.768041	-0.006125
C	1.325058	2.032194	-0.959644
C	0.666428	1.008784	1.117599
C	2.602728	1.526995	-0.800363
C	1.947162	0.515323	1.281832
C	2.915917	0.765614	0.322154
H	-2.873915	-3.103717	0.306420
H	-0.662665	-3.727211	1.192674
H	-0.123001	-2.059376	1.128973
H	-2.145819	-0.294800	-1.965210
H	-2.658355	-1.986266	-1.938935
H	-0.880375	-3.795547	-1.271055
H	0.737165	-3.263775	-0.839522
H	0.106735	-0.902186	-1.195684
H	-0.308000	-1.813568	-2.637404
H	-4.152191	-0.383086	-1.039256
H	-4.484852	-1.398246	0.346142
H	-2.003761	-1.301156	2.632725
H	-3.647320	-1.899546	2.346137
H	-2.366439	-3.018910	2.770463
H	-5.109101	0.879996	0.812403
H	-3.785991	0.474931	1.879235
H	-3.623032	2.774469	0.878240
H	-3.536738	2.051547	-0.736902
H	1.090162	2.616215	-1.839287
H	-0.071214	0.796494	1.878526
H	2.193998	-0.069258	2.157150
H	-1.829413	-0.387499	0.356134

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.720031
Cl2	C21	1.716367
O3	C14	1.438924
O3	C15	1.323611
O4	C15	1.206812
N5	C11	1.508743
N5	C6	1.509652
N5	C8	1.496979
N5	H43	1.024096
C6	C12	1.516142
C6	H22	1.092835
C6	C7	1.523212
C7	C9	1.519286
C7	H24	1.095805
C7	H23	1.090904
C8	H26	1.090850
C8	H25	1.089429
C8	C10	1.511604
C9	C10	1.517861
C9	H27	1.093723
C9	H28	1.090551
C10	H30	1.090882
C10	H29	1.094351
C11	H31	1.088759
C11	C13	1.519890
C11	H32	1.087804
C12	H35	1.089361
C12	H34	1.088719
C12	H33	1.091634
C13	H37	1.091602
C13	H36	1.091451
C13	C14	1.513922
C14	H39	1.091016
C14	H38	1.090526
C15	C16	1.484566
C16	C18	1.392793
C16	C17	1.389717
C17	C19	1.383126
C17	H40	1.081679
C18	C20	1.382301
C18	H41	1.080830
C19	C21	1.392061
C20	C21	1.386403
C20	H42	1.081131

Solvation input


CPCM Dielectric	-0.11705974Eh
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	-1748.55215606	Eh
Nuclear Repulsion	2082.99158234	Eh
Electronic Energy	-3831.54373840	Eh
One Electron Energy	-6513.18504335	Eh
Two Electron Energy	2681.64130495	Eh
Potential Energy	-3491.93326358	Eh
Kinetic Energy	1743.38110752	Eh
Virial Ratio	2.00296610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-50.88462	44.93555	-5.94906
y	-26.32385	22.73715	-3.58670
z	8.91861	-7.49416	1.42445
μ [Debye]			18.02435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.55215606	Eh
Dispersion correction	-0.02618959	Eh
Final Single Point Energy	-1748.57834564	Eh
CPCM Dielectric	-0.11705974	Eh
Nuclear Repulsion	2082.99158234	Eh

Report data

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