piperalin_CONF34_octanol

Title:	piperalin_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435120
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_CONF34_octanol
Cl	4.726688	0.633421	-0.394819
Cl	5.308531	-1.360028	1.960364
O	-1.008997	-1.843147	0.065507
O	-0.316800	-0.456716	-1.554890
N	-3.586172	0.959963	-0.356163
C	-2.849303	2.177660	-0.685185
C	-3.283948	2.659254	-2.069475
C	-5.025670	1.150072	-0.342592
C	-4.790769	2.874473	-2.155152
C	-5.531868	1.624814	-1.695570
C	-3.107215	0.269794	0.825745
C	-2.945644	3.291420	0.361000
C	-3.256592	-1.244442	0.706690
C	-2.383573	-1.868213	-0.360658
C	-0.107029	-1.121870	-0.569096
C	1.230059	-1.214988	0.078078
C	2.238748	-0.381170	-0.390648
C	1.493632	-2.094733	1.124273
C	3.495372	-0.418422	0.186452
C	2.752853	-2.139401	1.693420
C	3.754758	-1.299838	1.231755
H	-1.795029	1.891614	-0.752656
H	-2.984317	1.909923	-2.808676
H	-2.748851	3.578550	-2.321075
H	-5.343037	1.858657	0.441165
H	-5.504485	0.199849	-0.094411
H	-5.074886	3.128974	-3.179126
H	-5.087420	3.727440	-1.537132
H	-6.606317	1.814239	-1.632835
H	-5.394158	0.824430	-2.429195
H	-2.052718	0.517178	0.979433
H	-3.620820	0.603918	1.740056
H	-2.617768	2.949009	1.344574
H	-2.300468	4.126396	0.080877
H	-3.955476	3.688066	0.473539
H	-3.044994	-1.711533	1.672595
H	-4.292070	-1.503859	0.470275
H	-2.506458	-1.362338	-1.317415
H	-2.630662	-2.921443	-0.497769
H	2.046006	0.306100	-1.203384
H	0.728494	-2.756540	1.503973
H	2.958330	-2.827205	2.502129

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	1.720578
Cl2	C21	1.717179
O3	C15	1.317766
O3	C14	1.439342
O4	C15	1.207569
N5	C8	1.452061
N5	C11	1.450048
N5	C6	1.460828
C6	C12	1.531093
C6	C7	1.528760
C6	H22	1.094472
C7	H24	1.093040
C7	H23	1.094392
C7	C9	1.524523
C8	C10	1.520581
C8	H26	1.092603
C8	H25	1.103218
C9	H28	1.094305
C9	H27	1.092710
C9	C10	1.523841
C10	H29	1.092821
C10	H30	1.094433
C11	H32	1.100633
C11	C13	1.526237
C11	H31	1.093976
C12	H35	1.090758
C12	H34	1.091744
C12	H33	1.091863
C13	H37	1.093345
C13	H36	1.093581
C13	C14	1.513435
C14	H39	1.090480
C14	H38	1.089217
C15	C16	1.488392
C16	C18	1.392101
C16	C17	1.390112
C17	C19	1.383306
C17	H40	1.081679
C18	C20	1.382592
C18	H41	1.080554
C19	C21	1.391702
C20	C21	1.386295
C20	H42	1.081344

Solvation input


CPCM Dielectric	-0.01707571Eh
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	-1748.08796950	Eh
Nuclear Repulsion	1931.93779723	Eh
Electronic Energy	-3680.02576673	Eh
One Electron Energy	-6236.43209786	Eh
Two Electron Energy	2556.40633112	Eh
Potential Energy	-3491.09729264	Eh
Kinetic Energy	1743.00932314	Eh
Virial Ratio	2.00291372
Dispersion correction	-0.020687141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.61764	70.17344	-1.44420
y	18.06497	-18.84806	-0.78310
z	-8.04250	9.25087	1.20837
μ [Debye]			5.18372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0879695	Eh
Final Single Point Energy	-1748.10865664
CPCM Dielectric	-0.01707571	Eh
Nuclear Repulsion	1931.93779723	Eh
Dispersion correction	-0.020687141	Eh

Report data

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