piperalin_CONF169_octanol

Title:	piperalin_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435160
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_CONF169_octanol
Cl	5.125904	-0.871023	2.296030
Cl	6.049369	-2.025130	-0.478181
O	-0.554271	-1.446167	-0.303498
O	-0.116286	-0.736201	1.771594
N	-4.129407	1.910381	-0.597528
C	-5.293436	2.390226	0.147297
C	-5.453280	3.892610	-0.087003
C	-4.225555	2.156811	-2.026038
C	-5.555267	4.234953	-1.568252
C	-4.372325	3.641614	-2.321614
C	-3.773720	0.538660	-0.289190
C	-6.593456	1.629528	-0.129384
C	-2.278393	0.280068	-0.445213
C	-1.958265	-1.174864	-0.160386
C	0.251081	-1.158864	0.702066
C	1.679839	-1.405565	0.373462
C	2.626415	-1.091349	1.341702
C	2.093297	-1.913115	-0.854896
C	3.972365	-1.278070	1.086202
C	3.439216	-2.104920	-1.108186
C	4.382407	-1.786832	-0.142845
H	-5.058422	2.247367	1.207552
H	-4.587043	4.407990	0.339539
H	-6.330355	4.253762	0.456114
H	-5.060669	1.603829	-2.488765
H	-3.319123	1.785445	-2.509011
H	-5.589331	5.319033	-1.701866
H	-6.490331	3.847272	-1.984533
H	-4.483826	3.786628	-3.398921
H	-3.452863	4.156747	-2.025875
H	-4.046399	0.339684	0.751153
H	-4.339456	-0.187282	-0.896309
H	-6.931975	1.722580	-1.162262
H	-6.491160	0.564334	0.086928
H	-7.393730	2.008806	0.509310
H	-1.945901	0.522827	-1.457653
H	-1.736017	0.934510	0.240468
H	-2.438332	-1.825991	-0.890649
H	-2.300912	-1.477433	0.831313
H	2.317243	-0.695752	2.299833
H	1.380261	-2.165411	-1.626731
H	3.759078	-2.500810	-2.062301

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	1.720472
Cl2	C21	1.716974
O3	C15	1.319960
O3	C14	1.437110
O4	C15	1.207267
N5	C11	1.450243
N5	C8	1.452795
N5	C6	1.462867
C6	H22	1.095345
C6	C7	1.528923
C6	C12	1.531426
C7	C9	1.523712
C7	H24	1.093008
C7	H23	1.094496
C8	H26	1.092151
C8	H25	1.103323
C8	C10	1.521035
C9	H27	1.092814
C9	H28	1.094500
C9	C10	1.522812
C10	H29	1.092727
C10	H30	1.094639
C11	H31	1.093736
C11	H32	1.102562
C11	C13	1.525521
C12	H34	1.091739
C12	H35	1.091888
C12	H33	1.090913
C13	H36	1.092940
C13	C14	1.516719
C13	H37	1.092073
C14	H39	1.091981
C14	H38	1.089823
C15	C16	1.486671
C16	C18	1.391912
C16	C17	1.390046
C17	C19	1.382652
C17	H40	1.081711
C18	C20	1.382911
C18	H41	1.080649
C19	C21	1.391952
C20	H42	1.081377
C20	C21	1.386605

Solvation input


CPCM Dielectric	-0.01764655Eh
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	-1748.08855753	Eh
Nuclear Repulsion	1836.04400142	Eh
Electronic Energy	-3584.13255896	Eh
One Electron Energy	-6044.19439071	Eh
Two Electron Energy	2460.06183176	Eh
Potential Energy	-3491.09550868	Eh
Kinetic Energy	1743.00695115	Eh
Virial Ratio	2.00291543
Dispersion correction	-0.018517885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.94003	83.40860	-1.53143
y	30.72550	-31.18716	-0.46166
z	-16.84953	15.26376	-1.58576
μ [Debye]			5.72501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08855753	Eh
Final Single Point Energy	-1748.10707542
CPCM Dielectric	-0.01764655	Eh
Nuclear Repulsion	1836.04400142	Eh
Dispersion correction	-0.018517885	Eh

Report data

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