piperalin_CONF6_octanol

Title:	piperalin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465739
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF6_octanol
Cl	3.561173	0.358194	2.317483
Cl	4.445782	0.386771	-0.698022
O	-1.973017	1.827366	-0.148025
O	-1.433624	2.159386	2.000118
N	-2.574297	-1.008510	-0.721996
C	-2.082519	-2.161289	0.125817
C	-0.667482	-2.525271	-0.305569
C	-2.523934	-1.353120	-2.180583
C	-0.574462	-2.873051	-1.782012
C	-1.125547	-1.730936	-2.617211
C	-3.947823	-0.510522	-0.352805
C	-2.142897	-1.845446	1.606928
C	-3.986266	0.660185	0.618245
C	-3.382291	1.955888	0.109374
C	-1.117470	1.898396	0.868195
C	0.265450	1.568271	0.444002
C	1.175386	1.207064	1.430508
C	0.656836	1.569830	-0.892140
C	2.461246	0.833307	1.084566
C	1.948733	1.216377	-1.234989
C	2.852392	0.840214	-0.251881
H	-2.765002	-2.983896	-0.104829
H	-0.345947	-3.367596	0.309007
H	0.004901	-1.692399	-0.068563
H	-2.879665	-0.478980	-2.723993
H	-3.232858	-2.167837	-2.335088
H	-1.141545	-3.786735	-1.982517
H	0.461949	-3.077264	-2.054502
H	-0.471192	-0.857273	-2.538445
H	-1.169268	-1.995308	-3.674994
H	-4.434825	-0.219207	-1.282410
H	-4.500941	-1.360096	0.045404
H	-1.562050	-0.957503	1.862160
H	-3.159121	-1.723301	1.977253
H	-1.708212	-2.685117	2.148928
H	-5.046876	0.860776	0.789537
H	-3.573552	0.400405	1.592001
H	-3.569908	2.766619	0.813846
H	-3.813061	2.237310	-0.850921
H	0.881108	1.198899	2.471513
H	-0.028849	1.857244	-1.676721
H	2.256107	1.230465	-2.271740
H	-1.913442	-0.238143	-0.592915

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.719202
Cl2	C21	1.715676
O3	C14	1.438341
O3	C15	1.330304
O4	C15	1.203877
N5	C11	1.506940
N5	C6	1.513120
N5	C8	1.499589
N5	H43	1.023160
C6	C12	1.515616
C6	H22	1.093464
C6	C7	1.523452
C7	C9	1.519700
C7	H24	1.096333
C7	H23	1.091146
C8	H26	1.090967
C8	H25	1.089018
C8	C10	1.512903
C9	C10	1.518446
C9	H28	1.090918
C9	H27	1.093894
C10	H29	1.094382
C10	H30	1.091196
C11	H31	1.089128
C11	C13	1.521503
C11	H32	1.089168
C12	H35	1.089845
C12	H34	1.088472
C12	H33	1.091315
C13	C14	1.517426
C13	H37	1.089045
C13	H36	1.092919
C14	H38	1.090305
C14	H39	1.089462
C15	C16	1.483708
C16	C17	1.389837
C16	C18	1.392286
C17	C19	1.383042
C17	H40	1.081831
C18	C20	1.382560
C18	H41	1.080897
C19	C21	1.392528
C20	H42	1.081448
C20	C21	1.387299

Solvation input


CPCM Dielectric	-0.09960685Eh
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	-1748.55623865	Eh
Nuclear Repulsion	2088.14281341	Eh
Electronic Energy	-3836.69905206	Eh
One Electron Energy	-6524.02990473	Eh
Two Electron Energy	2687.33085267	Eh
Potential Energy	-3491.92010887	Eh
Kinetic Energy	1743.36387022	Eh
Virial Ratio	2.00297836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-50.20795	44.45199	-5.75596
y	-19.31503	17.05871	-2.25632
z	-13.12159	10.33294	-2.78865
μ [Debye]			17.23907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.55623865	Eh
Dispersion correction	-0.02611167	Eh
Final Single Point Energy	-1748.58235032	Eh
CPCM Dielectric	-0.09960685	Eh
Nuclear Repulsion	2088.14281341	Eh

Report data

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