piperalin_CONF105_octanol

Title:	piperalin_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435177
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_CONF105_octanol
Cl	4.705122	-1.284750	2.157804
Cl	5.556345	-0.510372	-0.768630
O	-0.940181	-1.802671	-0.527150
O	-0.486222	-2.081466	1.644757
N	-3.858635	1.458103	-0.410882
C	-4.363495	2.251099	-1.530689
C	-5.436349	3.212813	-1.018148
C	-3.290342	2.267063	0.653347
C	-4.925659	4.092811	0.116170
C	-4.324105	3.230349	1.217769
C	-2.995149	0.363179	-0.813152
C	-3.289815	2.977259	-2.346358
C	-3.094421	-0.822481	0.142660
C	-2.344364	-2.049188	-0.334660
C	-0.137023	-1.821119	0.518676
C	1.267724	-1.491826	0.158166
C	2.222484	-1.532928	1.167635
C	1.648020	-1.142638	-1.134312
C	3.543054	-1.230983	0.890320
C	2.968885	-0.841593	-1.411606
C	3.920557	-0.885149	-0.404126
H	-4.855299	1.545069	-2.208716
H	-6.287998	2.626552	-0.659953
H	-5.803118	3.824235	-1.846565
H	-2.402226	2.831604	0.321558
H	-2.943184	1.606243	1.450601
H	-5.740253	4.704394	0.511460
H	-4.171229	4.792338	-0.256454
H	-3.859235	3.851648	1.987007
H	-5.115378	2.655346	1.708151
H	-3.310182	0.025560	-1.805100
H	-1.945839	0.679598	-0.916634
H	-2.550038	2.281796	-2.747207
H	-3.746308	3.483872	-3.198925
H	-2.751917	3.731855	-1.771126
H	-2.768439	-0.550455	1.148701
H	-4.143920	-1.116895	0.227129
H	-2.698569	-2.356089	-1.318689
H	-2.487235	-2.887936	0.348477
H	1.940253	-1.802339	2.176419
H	0.927553	-1.098067	-1.938412
H	3.262316	-0.570945	-2.416452

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	1.720409
Cl2	C21	1.717301
O3	C15	1.318770
O3	C14	1.438594
O4	C15	1.207385
N5	C11	1.451306
N5	C6	1.462085
N5	C8	1.452569
C6	H22	1.095477
C6	C7	1.529251
C6	C12	1.531474
C7	H23	1.094217
C7	C9	1.523771
C7	H24	1.092992
C8	H26	1.092161
C8	C10	1.521564
C8	H25	1.103422
C9	C10	1.522901
C9	H27	1.092635
C9	H28	1.094235
C10	H29	1.092632
C10	H30	1.094174
C11	C13	1.526179
C11	H31	1.094163
C11	H32	1.100855
C12	H35	1.090707
C12	H34	1.091748
C12	H33	1.091613
C13	H37	1.093281
C13	H36	1.091962
C13	C14	1.515002
C14	H38	1.089937
C14	H39	1.091140
C15	C16	1.487184
C16	C17	1.390066
C16	C18	1.391782
C17	C19	1.382743
C17	H40	1.081611
C18	C20	1.382825
C18	H41	1.080572
C19	C21	1.392013
C20	H42	1.081234
C20	C21	1.386576

Solvation input


CPCM Dielectric	-0.01721971Eh
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	-1748.08840027	Eh
Nuclear Repulsion	1887.84227031	Eh
Electronic Energy	-3635.93067057	Eh
One Electron Energy	-6147.66011472	Eh
Two Electron Energy	2511.72944415	Eh
Potential Energy	-3491.09707510	Eh
Kinetic Energy	1743.00867483	Eh
Virial Ratio	2.00291434
Dispersion correction	-0.019304761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.52974	70.56494	-0.96480
y	28.76123	-28.36667	0.39456
z	-12.38793	10.70451	-1.68343
μ [Debye]			5.03279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08840027	Eh
Final Single Point Energy	-1748.10770503
CPCM Dielectric	-0.01721971	Eh
Nuclear Repulsion	1887.84227031	Eh
Dispersion correction	-0.019304761	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License