piperalin_CONF64_octanol

Title:	piperalin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435103
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_CONF64_octanol
Cl	2.958270	0.224143	2.912231
Cl	5.520738	-0.638025	1.315580
O	-0.897091	-1.453288	-0.140010
O	-0.040003	-2.310291	-2.014594
N	-3.406870	1.093279	-0.622385
C	-2.663095	2.339540	-0.791267
C	-2.890797	2.870755	-2.206798
C	-4.833923	1.238069	-0.847189
C	-4.371079	3.050895	-2.519820
C	-5.124338	1.756006	-2.247624
C	-3.102175	0.386929	0.606316
C	-2.949115	3.404979	0.270975
C	-3.186079	-1.129293	0.448575
C	-2.243450	-1.696373	-0.586177
C	0.099147	-1.797253	-0.930243
C	1.429684	-1.489787	-0.341531
C	1.559297	-0.843652	0.883045
C	2.569646	-1.865867	-1.045042
C	2.817394	-0.577975	1.395962
C	3.825230	-1.604232	-0.531233
C	3.954067	-0.958739	0.689507
H	-1.602901	2.077752	-0.705960
H	-2.457712	2.162593	-2.919981
H	-2.351249	3.812845	-2.333297
H	-5.306428	1.902103	-0.103347
H	-5.309454	0.262456	-0.721039
H	-4.500551	3.356025	-3.560959
H	-4.791280	3.857246	-1.910982
H	-6.201236	1.901836	-2.362995
H	-4.826077	0.997677	-2.978235
H	-2.091057	0.655123	0.922145
H	-3.760589	0.688452	1.435218
H	-3.979259	3.762627	0.250562
H	-2.753356	3.029991	1.277349
H	-2.301789	4.270830	0.120533
H	-3.003752	-1.602020	1.417644
H	-4.196562	-1.426144	0.155600
H	-2.401913	-1.222313	-1.555664
H	-2.392873	-2.771877	-0.701755
H	0.689798	-0.540675	1.449036
H	2.484864	-2.369555	-1.997863
H	4.708960	-1.901840	-1.078434

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	1.721137
Cl2	C21	1.717348
O3	C14	1.439041
O3	C15	1.317297
O4	C15	1.207637
N5	C8	1.451889
N5	C11	1.449647
N5	C6	1.461126
C6	C12	1.531446
C6	C7	1.528975
C6	H22	1.095364
C7	C9	1.523702
C7	H23	1.094388
C7	H24	1.092999
C8	C10	1.521124
C8	H26	1.092641
C8	H25	1.103405
C9	H28	1.094283
C9	H27	1.092629
C9	C10	1.522573
C10	H29	1.092834
C10	H30	1.094447
C11	H32	1.100683
C11	C13	1.526713
C11	H31	1.092719
C12	H34	1.091662
C12	H33	1.090654
C12	H35	1.091495
C13	H37	1.093175
C13	H36	1.093530
C13	C14	1.510245
C14	H38	1.090756
C14	H39	1.091968
C15	C16	1.487093
C16	C18	1.391358
C16	C17	1.390639
C17	H40	1.080819
C17	C19	1.384369
C18	H41	1.081091
C18	C20	1.381645
C19	C21	1.391433
C20	C21	1.386891
C20	H42	1.081193

Solvation input


CPCM Dielectric	-0.01632389Eh
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	-1748.08979288	Eh
Nuclear Repulsion	1926.61666599	Eh
Electronic Energy	-3674.70645886	Eh
One Electron Energy	-6225.29838543	Eh
Two Electron Energy	2550.59192657	Eh
Potential Energy	-3491.10523093	Eh
Kinetic Energy	1743.01543805	Eh
Virial Ratio	2.00291125
Dispersion correction	-0.019944577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.25445	63.20170	-1.05275
y	20.19214	-19.86029	0.33185
z	-20.50287	20.86035	0.35748
μ [Debye]			2.94915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08979288	Eh
Final Single Point Energy	-1748.10973746
CPCM Dielectric	-0.01632389	Eh
Nuclear Repulsion	1926.61666599	Eh
Dispersion correction	-0.019944577	Eh

Report data

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