piperalin_CONF183_octanol

Title:	piperalin_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435151
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_CONF183_octanol
Cl	3.441894	0.289898	2.604016
Cl	5.553850	-0.472901	0.406696
O	-0.937781	-1.780853	0.734592
O	-0.517194	-2.748328	-1.237945
N	-3.729921	1.347419	-0.438480
C	-3.055997	1.710537	-1.687177
C	-4.019689	2.521657	-2.554770
C	-4.179132	2.502634	0.319825
C	-4.551097	3.750407	-1.827768
C	-5.154465	3.341981	-0.491036
C	-3.010600	0.383498	0.373208
C	-1.713568	2.429781	-1.517738
C	-3.071551	-1.025602	-0.207326
C	-2.347325	-2.051865	0.638846
C	-0.150531	-2.140350	-0.261203
C	1.258957	-1.714315	-0.054900
C	1.651545	-0.987163	1.063938
C	2.200346	-2.051670	-1.022097
C	2.974046	-0.605352	1.210902
C	3.519861	-1.669680	-0.875595
C	3.911302	-0.944712	0.240104
H	-2.850279	0.780214	-2.224248
H	-4.860705	1.881073	-2.837974
H	-3.519006	2.807623	-3.483261
H	-3.347926	3.137982	0.668639
H	-4.680224	2.142878	1.221845
H	-5.296239	4.259140	-2.444215
H	-3.745437	4.472589	-1.663645
H	-5.447152	4.220479	0.089108
H	-6.063972	2.758161	-0.664386
H	-1.966413	0.677585	0.555364
H	-3.485138	0.359027	1.358234
H	-1.803228	3.387621	-1.003424
H	-0.992112	1.827271	-0.963439
H	-1.272623	2.627476	-2.496481
H	-4.117439	-1.340147	-0.261932
H	-2.689338	-1.055583	-1.229788
H	-2.509822	-3.061832	0.259602
H	-2.699132	-2.023392	1.670140
H	0.940419	-0.709957	1.829499
H	1.910297	-2.615933	-1.897713
H	4.248850	-1.933686	-1.629340

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	1.720791
Cl2	C21	1.717068
O3	C15	1.319321
O3	C14	1.438551
O4	C15	1.207520
N5	C6	1.464675
N5	C11	1.451001
N5	C8	1.453045
C6	H22	1.093739
C6	C7	1.529489
C6	C12	1.532363
C7	H24	1.092957
C7	C9	1.523402
C7	H23	1.094468
C8	H26	1.092775
C8	H25	1.102833
C8	C10	1.520945
C9	H27	1.092727
C9	H28	1.094336
C9	C10	1.522405
C10	H30	1.094577
C10	H29	1.092699
C11	H32	1.093646
C11	C13	1.525220
C11	H31	1.099997
C12	H35	1.091537
C12	H33	1.090878
C12	H34	1.091222
C13	H36	1.093527
C13	H37	1.091977
C13	C14	1.514505
C14	H38	1.090992
C14	H39	1.090021
C15	C16	1.486850
C16	C17	1.390926
C16	C18	1.391219
C17	C19	1.384336
C17	H40	1.081031
C18	C20	1.381484
C18	H41	1.081307
C19	C21	1.391425
C20	C21	1.386935
C20	H42	1.081321

Solvation input


CPCM Dielectric	-0.01694778Eh
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	-1748.08741139	Eh
Nuclear Repulsion	1918.96379212	Eh
Electronic Energy	-3667.05120351	Eh
One Electron Energy	-6209.89798610	Eh
Two Electron Energy	2542.84678260	Eh
Potential Energy	-3491.09781723	Eh
Kinetic Energy	1743.01040584	Eh
Virial Ratio	2.00291278
Dispersion correction	-0.019793802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.99333	62.41479	-0.57854
y	21.17388	-20.91072	0.26316
z	-18.12594	18.38425	0.25832
μ [Debye]			1.74385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08741139	Eh
Final Single Point Energy	-1748.10720519
CPCM Dielectric	-0.01694778	Eh
Nuclear Repulsion	1918.96379212	Eh
Dispersion correction	-0.019793802	Eh

Report data

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