piperalin_CONF45_octanol

Title:	piperalin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435110
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_CONF45_octanol
Cl	5.172369	-0.395724	-1.229463
Cl	5.747743	-2.575635	0.955667
O	-0.637477	-0.801674	1.108213
O	0.047570	0.619630	-0.478162
N	-4.134338	1.201751	-0.252622
C	-5.339470	1.875497	0.223119
C	-5.079300	3.381153	0.282548
C	-3.697963	1.651514	-1.562262
C	-4.609060	3.935281	-1.056585
C	-3.408642	3.144900	-1.558565
C	-4.182069	-0.241011	-0.123140
C	-6.612759	1.545289	-0.561005
C	-2.796477	-0.879826	-0.055395
C	-1.975951	-0.278253	1.068987
C	0.268457	-0.268247	0.310861
C	1.614262	-0.872521	0.496965
C	2.641608	-0.430290	-0.328719
C	1.873858	-1.841746	1.461733
C	3.915421	-0.951798	-0.194381
C	3.148540	-2.360101	1.598517
C	4.171423	-1.919464	0.772753
H	-5.498369	1.530146	1.250583
H	-4.312808	3.573814	1.039613
H	-5.984999	3.894071	0.616300
H	-4.432345	1.416173	-2.351331
H	-2.784828	1.118321	-1.833542
H	-4.354508	4.993123	-0.955521
H	-5.417643	3.884553	-1.792362
H	-3.127599	3.461124	-2.565956
H	-2.544967	3.336178	-0.913949
H	-4.717779	-0.476641	0.801513
H	-4.746506	-0.726303	-0.934791
H	-6.820976	0.473771	-0.557577
H	-7.473243	2.039488	-0.105961
H	-6.567951	1.866563	-1.602475
H	-2.922048	-1.953090	0.108138
H	-2.277462	-0.773251	-1.009930
H	-2.402834	-0.541889	2.036912
H	-1.948452	0.808440	1.000104
H	2.451192	0.322871	-1.081273
H	1.094087	-2.201414	2.117643
H	3.350604	-3.110683	2.350175

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	1.720619
Cl2	C21	1.717208
O3	C15	1.319481
O3	C14	1.437714
O4	C15	1.208170
N5	C11	1.449347
N5	C8	1.451849
N5	C6	1.460345
C6	C7	1.529124
C6	H22	1.095536
C6	C12	1.531389
C7	H23	1.094429
C7	H24	1.093053
C7	C9	1.523634
C8	H25	1.103328
C8	C10	1.521158
C8	H26	1.091652
C9	H27	1.092722
C9	H28	1.094417
C9	C10	1.522396
C10	H29	1.092620
C10	H30	1.094555
C11	C13	1.527265
C11	H31	1.094299
C11	H32	1.101306
C12	H35	1.090818
C12	H33	1.091566
C12	H34	1.091664
C13	H37	1.091729
C13	C14	1.516373
C13	H36	1.092889
C14	H38	1.090235
C14	H39	1.089221
C15	C16	1.486934
C16	C18	1.391964
C16	C17	1.390238
C17	H40	1.081595
C17	C19	1.382974
C18	C20	1.382829
C18	H41	1.080566
C19	C21	1.391856
C20	H42	1.081292
C20	C21	1.386484

Solvation input


CPCM Dielectric	-0.01572114Eh
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	-1748.08800828	Eh
Nuclear Repulsion	1882.04984578	Eh
Electronic Energy	-3630.13785406	Eh
One Electron Energy	-6136.60557838	Eh
Two Electron Energy	2506.46772432	Eh
Potential Energy	-3491.10328486	Eh
Kinetic Energy	1743.01527659	Eh
Virial Ratio	2.00291032
Dispersion correction	-0.019854061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.06007	80.38780	-1.67228
y	25.63135	-26.42867	-0.79732
z	-3.82657	4.73829	0.91172
μ [Debye]			5.24834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08800828	Eh
Final Single Point Energy	-1748.10786234
CPCM Dielectric	-0.01572114	Eh
Nuclear Repulsion	1882.04984578	Eh
Dispersion correction	-0.019854061	Eh

Report data

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