piperalin_CONF164_octanol

Title:	piperalin_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435163
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_CONF164_octanol
Cl	4.787464	-2.814506	1.840500
Cl	5.610772	-0.081742	0.527102
O	-0.795597	-1.327007	-0.601014
O	-0.294067	-3.244674	0.425638
N	-3.678760	1.799351	-0.916202
C	-3.233745	3.081109	-0.368566
C	-3.896384	4.220904	-1.142248
C	-5.121099	1.630277	-0.874888
C	-5.415421	4.106093	-1.144540
C	-5.827911	2.731273	-1.650645
C	-2.959256	0.665981	-0.368825
C	-3.424610	3.238712	1.143318
C	-2.928319	-0.528538	-1.317838
C	-2.173080	-1.710336	-0.755774
C	0.028280	-2.161569	0.000204
C	1.407972	-1.617176	0.104313
C	2.347666	-2.357853	0.811910
C	1.777423	-0.405036	-0.471769
C	3.642645	-1.890718	0.947575
C	3.073201	0.059260	-0.340401
C	4.008127	-0.678005	0.370090
H	-2.156821	3.138262	-0.561066
H	-3.535275	4.201725	-2.175189
H	-3.580443	5.177307	-0.717901
H	-5.508643	1.600157	0.157730
H	-5.376346	0.665095	-1.317080
H	-5.851383	4.891485	-1.766604
H	-5.809813	4.261243	-0.135462
H	-6.908911	2.593907	-1.570250
H	-5.574597	2.639774	-2.711561
H	-1.932716	0.987160	-0.175474
H	-3.365459	0.337093	0.602444
H	-3.020199	4.197302	1.473713
H	-4.471285	3.206600	1.449127
H	-2.896990	2.461993	1.699892
H	-3.941070	-0.884917	-1.521742
H	-2.502997	-0.232824	-2.280493
H	-2.233822	-2.567513	-1.429830
H	-2.582738	-2.009932	0.212073
H	2.071472	-3.300607	1.264896
H	1.068978	0.188995	-1.031237
H	3.359806	0.999449	-0.791232

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	1.720846
Cl2	C21	1.717164
O3	C14	1.438176
O3	C15	1.317851
O4	C15	1.207484
N5	C8	1.452802
N5	C11	1.449771
N5	C6	1.463163
C6	C12	1.532012
C6	C7	1.528662
C6	H22	1.095485
C7	H24	1.092976
C7	H23	1.094411
C7	C9	1.523371
C8	C10	1.521044
C8	H25	1.103357
C8	H26	1.091907
C9	C10	1.521979
C9	H27	1.092642
C9	H28	1.094466
C10	H30	1.094570
C10	H29	1.092654
C11	H32	1.102965
C11	C13	1.525929
C11	H31	1.092852
C12	H35	1.091536
C12	H33	1.091606
C12	H34	1.090907
C13	H36	1.092816
C13	H37	1.093184
C13	C14	1.510943
C14	H39	1.092843
C14	H38	1.092151
C15	C16	1.486860
C16	C17	1.390079
C16	C18	1.391994
C17	C19	1.383326
C17	H40	1.081788
C18	C20	1.382703
C18	H41	1.080635
C19	C21	1.392027
C20	C21	1.386522
C20	H42	1.081363

Solvation input


CPCM Dielectric	-0.01776237Eh
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	-1748.08988853	Eh
Nuclear Repulsion	1865.45261937	Eh
Electronic Energy	-3613.54250790	Eh
One Electron Energy	-6102.66018573	Eh
Two Electron Energy	2489.11767784	Eh
Potential Energy	-3491.09710799	Eh
Kinetic Energy	1743.00721946	Eh
Virial Ratio	2.00291603
Dispersion correction	-0.018851807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.24931	73.94641	-1.30291
y	35.25203	-33.89667	1.35535
z	-13.61076	13.02361	-0.58714
μ [Debye]			5.00630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08988853	Eh
Final Single Point Energy	-1748.10874034
CPCM Dielectric	-0.01776237	Eh
Nuclear Repulsion	1865.45261937	Eh
Dispersion correction	-0.018851807	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License