piperalin_CONF20_water

Title:	piperalin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435052
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_CONF20_water
Cl	3.562946	0.352261	2.214538
Cl	4.545461	0.443901	-0.766021
O	-1.486109	-2.293433	-0.409130
O	-1.211037	-1.836549	1.759527
N	-2.627578	0.486914	-0.814157
C	-2.683575	1.317310	0.391449
C	-1.351167	2.050719	0.554428
C	-2.368081	1.262814	-2.016032
C	-0.996212	2.879426	-0.672994
C	-1.045712	2.007941	-1.919904
C	-3.759594	-0.408802	-0.981275
C	-3.866238	2.289672	0.459531
C	-3.818693	-1.544996	0.033779
C	-2.856634	-2.690912	-0.220271
C	-0.803215	-1.842421	0.619332
C	0.543523	-1.338408	0.241415
C	1.350211	-0.827632	1.252050
C	0.990412	-1.309951	-1.076033
C	2.585303	-0.284535	0.949953
C	2.226248	-0.766508	-1.378208
C	3.023692	-0.246661	-0.370430
H	-2.779205	0.643103	1.246689
H	-0.562986	1.312944	0.730778
H	-1.394336	2.680387	1.446404
H	-3.175977	1.977634	-2.244641
H	-2.330738	0.572333	-2.862244
H	-0.004556	3.321956	-0.554866
H	-1.694898	3.714629	-0.780193
H	-0.903669	2.608305	-2.821438
H	-0.227110	1.281751	-1.891880
H	-4.721628	0.124711	-0.961921
H	-3.692001	-0.845476	-1.982083
H	-4.825587	1.773084	0.407442
H	-3.845689	2.827263	1.408877
H	-3.851954	3.034923	-0.336547
H	-3.729861	-1.171755	1.054358
H	-4.813908	-1.994483	-0.023241
H	-3.108565	-3.185892	-1.156784
H	-2.918707	-3.433767	0.577412
H	1.014982	-0.840014	2.280021
H	0.386254	-1.695865	-1.884328
H	2.569319	-0.739791	-2.403041

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	1.720602
Cl2	C21	1.717309
O3	C14	1.439443
O3	C15	1.314340
O4	C15	1.210949
N5	C6	1.464984
N5	C8	1.453913
N5	C11	1.453168
C6	H22	1.093223
C6	C12	1.532584
C6	C7	1.529628
C7	H24	1.092688
C7	C9	1.522929
C7	H23	1.093911
C8	H26	1.092810
C8	H25	1.102690
C8	C10	1.520893
C9	H27	1.092323
C9	C10	1.522078
C9	H28	1.094174
C10	H30	1.094644
C10	H29	1.092418
C11	H32	1.094015
C11	H31	1.100236
C11	C13	1.524718
C12	H34	1.091185
C12	H33	1.090838
C12	H35	1.090570
C13	C14	1.517637
C13	H36	1.090313
C13	H37	1.093500
C14	H39	1.091781
C14	H38	1.088821
C15	C16	1.486793
C16	C18	1.391470
C16	C17	1.390331
C17	C19	1.382631
C17	H40	1.081321
C18	C20	1.383449
C18	H41	1.080406
C19	C21	1.391772
C20	C21	1.386281
C20	H42	1.081062

Solvation input


CPCM Dielectric	-0.02029659Eh
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	-1748.07229133	Eh
Nuclear Repulsion	2069.37116805	Eh
Electronic Energy	-3817.44345938	Eh
One Electron Energy	-6511.61772184	Eh
Two Electron Energy	2694.17426246	Eh
Potential Energy	-3491.08970491	Eh
Kinetic Energy	1743.01741357	Eh
Virial Ratio	2.00290007
Dispersion correction	-0.025073475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.22642	51.80583	-1.42060
y	10.73928	-10.98648	-0.24720
z	-12.07073	10.39390	-1.67683
μ [Debye]			5.62132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07229133	Eh
Final Single Point Energy	-1748.09736481
CPCM Dielectric	-0.02029659	Eh
Nuclear Repulsion	2069.37116805	Eh
Dispersion correction	-0.025073475	Eh

Report data

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