piperalin_CONF138_octanol

Title:	piperalin_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435170
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_CONF138_octanol
Cl	3.530751	0.799920	-0.724978
Cl	5.583161	-0.661079	1.151830
O	-0.877287	-1.748679	0.203996
O	-0.526328	-3.359294	1.708920
N	-3.390750	1.391334	-1.110186
C	-2.756969	2.702683	-0.989803
C	-3.257019	3.606774	-2.116065
C	-4.840927	1.446698	-1.061877
C	-4.776971	3.714392	-2.136122
C	-5.396826	2.323776	-2.172753
C	-2.834148	0.395998	-0.215552
C	-2.904684	3.366401	0.382026
C	-2.905948	-1.014284	-0.795071
C	-2.277442	-2.055014	0.102619
C	-0.123414	-2.447958	1.028004
C	1.288611	-1.982465	1.031275
C	1.710775	-0.925934	0.230946
C	2.201148	-2.623280	1.863077
C	3.031291	-0.514474	0.267310
C	3.520381	-2.213511	1.897361
C	3.940611	-1.159087	1.100256
H	-1.685704	2.541655	-1.151301
H	-2.915949	3.196690	-3.071553
H	-2.799897	4.594575	-2.018755
H	-5.212383	1.805589	-0.087520
H	-5.235340	0.434804	-1.175836
H	-5.100504	4.300589	-2.999772
H	-5.130687	4.253673	-1.251851
H	-6.483751	2.379514	-2.080454
H	-5.185491	1.853477	-3.137992
H	-1.786645	0.650870	-0.041319
H	-3.316492	0.402630	0.775136
H	-2.339486	4.299932	0.411392
H	-3.938974	3.606939	0.632509
H	-2.513232	2.732770	1.180262
H	-3.944963	-1.317598	-0.946397
H	-2.430472	-1.034721	-1.779187
H	-2.399049	-3.056630	-0.314960
H	-2.731642	-2.044546	1.096298
H	1.021549	-0.413250	-0.425203
H	1.886891	-3.446699	2.490031
H	4.228249	-2.712806	2.544737

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	1.720967
Cl2	C21	1.717161
O3	C15	1.317689
O3	C14	1.436855
O4	C15	1.206864
N5	C8	1.452037
N5	C11	1.449438
N5	C6	1.461440
C6	C12	1.531096
C6	C7	1.528364
C6	H22	1.095272
C7	H24	1.092786
C7	C9	1.523889
C7	H23	1.094283
C8	C10	1.520636
C8	H26	1.092006
C8	H25	1.102794
C9	C10	1.522949
C9	H27	1.092791
C9	H28	1.094474
C10	H29	1.092260
C10	H30	1.094317
C11	C13	1.526399
C11	H32	1.101890
C11	H31	1.092053
C12	H35	1.091743
C12	H34	1.091034
C12	H33	1.091692
C13	H36	1.092909
C13	H37	1.093151
C13	C14	1.511286
C14	H38	1.091968
C14	H39	1.092614
C15	C16	1.486778
C16	C18	1.391137
C16	C17	1.391045
C17	C19	1.383613
C17	H40	1.080930
C18	C20	1.381833
C18	H41	1.081595
C19	C21	1.391470
C20	C21	1.387004
C20	H42	1.081420

Solvation input


CPCM Dielectric	-0.01735712Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08981254	Eh
Nuclear Repulsion	1895.06201060	Eh
Electronic Energy	-3643.15182313	Eh
One Electron Energy	-6161.95616463	Eh
Two Electron Energy	2518.80434150	Eh
Potential Energy	-3491.11130876	Eh
Kinetic Energy	1743.02149623	Eh
Virial Ratio	2.00290778
Dispersion correction	-0.019086056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.59255	65.67968	-0.91287
y	21.48500	-21.13703	0.34797
z	-11.18597	11.17203	-0.01394
μ [Debye]			2.48345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08981254	Eh
Final Single Point Energy	-1748.10889859
CPCM Dielectric	-0.01735712	Eh
Nuclear Repulsion	1895.0620106	Eh
Dispersion correction	-0.019086056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License