piperalin_CONF229_octanol

Title:	piperalin_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435137
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_CONF229_octanol
Cl	4.722863	-1.100680	2.827270
Cl	6.148543	-1.598293	0.070526
O	-0.427965	-1.387664	-0.742899
O	-0.372035	-1.021297	1.461744
N	-4.309014	1.572285	-1.349843
C	-3.905635	2.664023	-0.461040
C	-4.355263	3.995963	-1.064602
C	-5.741441	1.535763	-1.592725
C	-5.850965	4.028012	-1.347951
C	-6.235680	2.834163	-2.209839
C	-3.814785	0.264402	-0.964738
C	-4.363147	2.514993	0.992865
C	-2.294824	0.184733	-0.886236
C	-1.857805	-1.264776	-0.789329
C	0.188768	-1.227785	0.412800
C	1.666194	-1.332737	0.285021
C	2.425209	-1.197954	1.441660
C	2.302043	-1.548233	-0.934267
C	3.804423	-1.277457	1.383113
C	3.681340	-1.628715	-0.992537
C	4.436930	-1.494633	0.162485
H	-2.812120	2.680573	-0.450901
H	-3.810129	4.158509	-1.999667
H	-4.069867	4.809130	-0.392456
H	-6.320112	1.322034	-0.678113
H	-5.946944	0.708375	-2.277196
H	-6.120386	4.963121	-1.844871
H	-6.415098	4.004485	-0.410410
H	-7.318983	2.780892	-2.342295
H	-5.799473	2.946167	-3.207328
H	-4.242982	-0.090866	-0.012864
H	-4.159191	-0.443977	-1.725450
H	-3.967304	1.607951	1.453432
H	-3.999536	3.356160	1.585880
H	-5.448400	2.488273	1.099616
H	-1.860251	0.636261	-1.781981
H	-1.922918	0.741644	-0.023754
H	-2.148559	-1.813973	-1.684508
H	-2.307658	-1.764863	0.070721
H	1.942497	-1.029780	2.394827
H	1.737756	-1.652560	-1.849860
H	4.173817	-1.795572	-1.940755

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	1.720573
Cl2	C21	1.717213
O3	C15	1.319682
O3	C14	1.435862
O4	C15	1.207237
N5	C6	1.464438
N5	C11	1.450216
N5	C8	1.453332
C6	H22	1.093687
C6	C7	1.529875
C6	C12	1.531459
C7	C9	1.522642
C7	H24	1.092919
C7	H23	1.094504
C8	H25	1.103202
C8	H26	1.093299
C8	C10	1.520179
C9	H28	1.094433
C9	H27	1.092678
C9	C10	1.521884
C10	H29	1.092670
C10	H30	1.094443
C11	H32	1.095034
C11	H31	1.102557
C11	C13	1.524071
C12	H35	1.090818
C12	H33	1.091576
C12	H34	1.091532
C13	H36	1.093202
C13	H37	1.091943
C13	C14	1.517054
C14	H38	1.089725
C14	H39	1.091852
C15	C16	1.486651
C16	C18	1.391907
C16	C17	1.389994
C17	C19	1.382744
C17	H40	1.081582
C18	C20	1.382871
C18	H41	1.080562
C19	C21	1.391820
C20	H42	1.081431
C20	C21	1.386712

Solvation input


CPCM Dielectric	-0.01719822Eh
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	-1748.08848364	Eh
Nuclear Repulsion	1847.68126098	Eh
Electronic Energy	-3595.76974462	Eh
One Electron Energy	-6067.37206582	Eh
Two Electron Energy	2471.60232120	Eh
Potential Energy	-3491.09737388	Eh
Kinetic Energy	1743.00889025	Eh
Virial Ratio	2.00291427
Dispersion correction	-0.018788634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.15232	80.09332	-1.05900
y	30.37101	-30.48536	-0.11435
z	-18.93077	17.58336	-1.34741
μ [Debye]			4.36574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08848364	Eh
Final Single Point Energy	-1748.10727227
CPCM Dielectric	-0.01719822	Eh
Nuclear Repulsion	1847.68126098	Eh
Dispersion correction	-0.018788634	Eh

Report data

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