piperalin_CONF19_octanol

Title:	piperalin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435147
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_CONF19_octanol
Cl	3.515389	0.617965	1.982533
Cl	4.567231	0.240084	-0.957253
O	-1.502823	-2.348954	-0.327468
O	-1.247424	-1.631495	1.773457
N	-2.556683	0.446960	-0.726914
C	-2.807851	1.357422	0.393327
C	-1.522899	2.121625	0.716126
C	-2.093605	1.130320	-1.922998
C	-0.987642	2.876511	-0.492981
C	-0.817711	1.916088	-1.661076
C	-3.648803	-0.469847	-1.011962
C	-3.992187	2.312798	0.207801
C	-3.827893	-1.564564	0.036794
C	-2.868085	-2.733035	-0.103487
C	-0.837936	-1.761718	0.643703
C	0.507674	-1.299513	0.210689
C	1.304740	-0.660460	1.152587
C	0.975790	-1.461611	-1.089881
C	2.553210	-0.180803	0.800415
C	2.227254	-0.988278	-1.440974
C	3.018512	-0.345525	-0.500966
H	-3.035640	0.739797	1.266502
H	-0.766651	1.408313	1.057412
H	-1.707806	2.803081	1.550262
H	-2.857150	1.803187	-2.349825
H	-1.898050	0.375218	-2.689183
H	-0.035588	3.354432	-0.249683
H	-1.673134	3.683029	-0.771386
H	-0.533112	2.451602	-2.570154
H	-0.007088	1.215636	-1.438606
H	-4.607625	0.052289	-1.146606
H	-3.445627	-0.943470	-1.977380
H	-4.932898	1.779241	0.063548
H	-4.113581	2.926092	1.102700
H	-3.869181	2.992412	-0.636647
H	-3.801399	-1.151570	1.045463
H	-4.827971	-1.992837	-0.074670
H	-3.115899	-3.312999	-0.991917
H	-2.932394	-3.402013	0.757915
H	0.951905	-0.528360	2.166413
H	0.377554	-1.951115	-1.845166
H	2.590091	-1.114774	-2.451834

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	1.720820
Cl2	C21	1.717459
O3	C15	1.315330
O3	C14	1.435836
O4	C15	1.208711
N5	C8	1.453286
N5	C6	1.465253
N5	C11	1.454137
C6	C7	1.529479
C6	C12	1.532911
C6	H22	1.093519
C7	C9	1.522594
C7	H23	1.094167
C7	H24	1.092866
C8	H25	1.103600
C8	H26	1.093371
C8	C10	1.521164
C9	H27	1.092707
C9	C10	1.521754
C9	H28	1.094477
C10	H30	1.094183
C10	H29	1.092792
C11	H32	1.094363
C11	H31	1.100043
C11	C13	1.526554
C12	H34	1.091655
C12	H35	1.090916
C12	H33	1.091068
C13	C14	1.518629
C13	H36	1.090266
C13	H37	1.093617
C14	H39	1.092557
C14	H38	1.089531
C15	C16	1.487212
C16	C17	1.389559
C16	C18	1.391722
C17	H40	1.081567
C17	C19	1.383030
C18	C20	1.383283
C18	H41	1.080720
C19	C21	1.391845
C20	C21	1.386664
C20	H42	1.081430

Solvation input


CPCM Dielectric	-0.01640473Eh
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	-1748.08432833	Eh
Nuclear Repulsion	2080.33332564	Eh
Electronic Energy	-3828.41765397	Eh
One Electron Energy	-6533.49985931	Eh
Two Electron Energy	2705.08220534	Eh
Potential Energy	-3491.09368994	Eh
Kinetic Energy	1743.00936161	Eh
Virial Ratio	2.00291161
Dispersion correction	-0.025649271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.83254	51.45076	-1.38178
y	9.94477	-10.35313	-0.40837
z	-10.40801	8.84241	-1.56560
μ [Debye]			5.40824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08432833	Eh
Final Single Point Energy	-1748.1099776
CPCM Dielectric	-0.01640473	Eh
Nuclear Repulsion	2080.33332564	Eh
Dispersion correction	-0.025649271	Eh

Report data

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