piperalin_CONF184_water

Title:	piperalin_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435058
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_CONF184_water
Cl	4.770300	-2.020829	1.861197
Cl	5.449096	-0.381344	-0.728794
O	-1.094259	-1.209808	-0.194204
O	-0.535231	-2.015072	1.812686
N	-3.401177	1.546214	-0.457240
C	-4.853875	1.747868	-0.420566
C	-5.219721	2.561512	0.821583
C	-2.661621	2.799208	-0.479765
C	-4.473282	3.889042	0.874375
C	-2.975834	3.646424	0.743365
C	-2.965271	0.624233	-1.489988
C	-5.455601	2.373845	-1.684537
C	-3.236459	-0.840143	-1.158781
C	-2.503372	-1.357326	0.057907
C	-0.231274	-1.538854	0.742233
C	1.171061	-1.252074	0.339246
C	2.195953	-1.704788	1.162113
C	1.478493	-0.531553	-0.812106
C	3.514783	-1.444582	0.835723
C	2.796531	-0.264142	-1.132779
C	3.817727	-0.719521	-0.313176
H	-5.310978	0.760290	-0.303793
H	-4.979653	1.977385	1.715504
H	-6.300394	2.724587	0.837855
H	-2.848828	3.388815	-1.392448
H	-1.594577	2.562315	-0.489266
H	-4.696778	4.411181	1.807477
H	-4.811837	4.545369	0.066703
H	-2.431862	4.591584	0.675853
H	-2.609608	3.132772	1.637743
H	-3.407765	0.843582	-2.471796
H	-1.890595	0.760307	-1.629728
H	-5.287284	1.759920	-2.570859
H	-6.536817	2.471468	-1.568239
H	-5.059614	3.368346	-1.895668
H	-4.302485	-1.010091	-0.989464
H	-2.972468	-1.447448	-2.028667
H	-2.732901	-2.410787	0.228519
H	-2.772037	-0.800324	0.955864
H	1.972404	-2.265564	2.059523
H	0.702379	-0.162855	-1.467310
H	3.032384	0.301741	-2.023361

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	1.720459
Cl2	C21	1.717110
O3	C15	1.315268
O3	C14	1.439069
O4	C15	1.210390
N5	C6	1.467086
N5	C11	1.451424
N5	C8	1.455144
C6	H22	1.094481
C6	C12	1.533475
C6	C7	1.529312
C7	H23	1.094501
C7	H24	1.093029
C7	C9	1.523908
C8	H26	1.093065
C8	C10	1.520708
C8	H25	1.102576
C9	C10	1.522622
C9	H27	1.092364
C9	H28	1.094403
C10	H29	1.092607
C10	H30	1.094473
C11	C13	1.525660
C11	H31	1.099028
C11	H32	1.092233
C12	H35	1.091061
C12	H34	1.091826
C12	H33	1.091238
C13	H36	1.092686
C13	H37	1.093258
C13	C14	1.511696
C14	H38	1.091592
C14	H39	1.090302
C15	C16	1.487005
C16	C18	1.392579
C16	C17	1.390131
C17	C19	1.383311
C17	H40	1.081568
C18	C20	1.382593
C18	H41	1.080548
C19	C21	1.391926
C20	H42	1.081197
C20	C21	1.386348

Solvation input


CPCM Dielectric	-0.02130752Eh
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	-1748.07622745	Eh
Nuclear Repulsion	1904.95060175	Eh
Electronic Energy	-3653.02682920	Eh
One Electron Energy	-6181.92651426	Eh
Two Electron Energy	2528.89968506	Eh
Potential Energy	-3491.07401051	Eh
Kinetic Energy	1742.99778306	Eh
Virial Ratio	2.00291363
Dispersion correction	-0.019881107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.96031	72.47819	-1.48213
y	30.31661	-29.37832	0.93829
z	-11.22835	9.36728	-1.86108
μ [Debye]			6.50059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07622745	Eh
Final Single Point Energy	-1748.09610856
CPCM Dielectric	-0.02130752	Eh
Nuclear Repulsion	1904.95060175	Eh
Dispersion correction	-0.019881107	Eh

Report data

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