piperalin_CONF282_water

Title:	piperalin_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435035
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_CONF282_water
Cl	4.472374	0.635485	-0.308071
Cl	6.143746	-1.637816	1.066090
O	-0.416419	-0.938431	0.430133
O	-0.416935	-2.908141	1.480733
N	-4.256189	1.457188	-1.358357
C	-3.868862	2.802433	-0.919182
C	-4.344538	3.828423	-1.947766
C	-5.692543	1.326611	-1.555950
C	-5.842996	3.741851	-2.202453
C	-6.215293	2.316715	-2.582647
C	-3.775888	0.393435	-0.494576
C	-4.319880	3.178933	0.493893
C	-2.260964	0.348720	-0.348548
C	-1.851029	-0.934202	0.340447
C	0.174789	-1.966608	1.004261
C	1.655774	-1.853276	1.000643
C	2.305156	-0.775975	0.407557
C	2.402038	-2.859021	1.606919
C	3.687149	-0.706864	0.426608
C	3.782040	-2.789741	1.625158
C	4.428998	-1.714042	1.035890
H	-2.776066	2.837134	-0.925360
H	-3.810540	3.661858	-2.888230
H	-4.067198	4.828683	-1.606305
H	-6.256567	1.445417	-0.616278
H	-5.894125	0.308626	-1.898854
H	-6.133199	4.439041	-2.991503
H	-6.397153	4.041429	-1.307760
H	-7.298705	2.204785	-2.667575
H	-5.795097	2.077356	-3.564282
H	-4.232803	0.424841	0.507384
H	-4.105232	-0.551152	-0.938098
H	-5.404109	3.171514	0.612211
H	-3.903349	2.510208	1.248967
H	-3.973937	4.185515	0.734598
H	-1.795443	0.398647	-1.335957
H	-1.897294	1.200034	0.231784
H	-2.180041	-1.805964	-0.229645
H	-2.280638	-0.998168	1.342648
H	1.750326	0.017903	-0.071946
H	1.914084	-3.704445	2.071201
H	4.358565	-3.572760	2.097520

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	1.719951
Cl2	C21	1.716707
O3	C14	1.437417
O3	C15	1.317687
O4	C15	1.209813
N5	C11	1.452025
N5	C8	1.455749
N5	C6	1.467168
C6	H22	1.093364
C6	C12	1.530343
C6	C7	1.528695
C7	H24	1.092718
C7	H23	1.094244
C7	C9	1.522411
C8	H26	1.092937
C8	C10	1.519105
C8	H25	1.102371
C9	H28	1.094218
C9	H27	1.092196
C9	C10	1.521238
C10	H29	1.092485
C10	H30	1.094287
C11	H32	1.094269
C11	H31	1.101672
C11	C13	1.522602
C12	H34	1.091251
C12	H35	1.091248
C12	H33	1.090691
C13	H37	1.092601
C13	H36	1.092785
C13	C14	1.512828
C14	H39	1.092274
C14	H38	1.092347
C15	C16	1.485319
C16	C18	1.391403
C16	C17	1.390692
C17	C19	1.383851
C17	H40	1.080741
C18	C20	1.381860
C18	H41	1.080925
C19	C21	1.391392
C20	H42	1.081030
C20	C21	1.386694

Solvation input


CPCM Dielectric	-0.02126915Eh
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	-1748.07893413	Eh
Nuclear Repulsion	1839.78330012	Eh
Electronic Energy	-3587.86223425	Eh
One Electron Energy	-6051.28046909	Eh
Two Electron Energy	2463.41823483	Eh
Potential Energy	-3491.09952170	Eh
Kinetic Energy	1743.02058757	Eh
Virial Ratio	2.00290206
Dispersion correction	-0.018413534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.89922	78.92096	-0.97825
y	26.59737	-26.03587	0.56150
z	-12.47875	12.60598	0.12723
μ [Debye]			2.88520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07893413	Eh
Final Single Point Energy	-1748.09734767
CPCM Dielectric	-0.02126915	Eh
Nuclear Repulsion	1839.78330012	Eh
Dispersion correction	-0.018413534	Eh

Report data

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