piperalin_CONF18_octanol

Title:	piperalin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435154
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_CONF18_octanol
Cl	3.605824	0.420398	2.040759
Cl	4.585985	0.239381	-0.939849
O	-1.497393	-2.324703	-0.357734
O	-1.243148	-1.637362	1.753443
N	-2.563716	0.464892	-0.755673
C	-2.749347	1.333209	0.410568
C	-1.454035	2.104250	0.672935
C	-2.188060	1.199357	-1.953199
C	-1.003666	2.903794	-0.542221
C	-0.901442	1.983797	-1.749598
C	-3.669736	-0.443990	-1.013650
C	-3.957353	2.274040	0.340472
C	-3.827609	-1.554431	0.021081
C	-2.859330	-2.715086	-0.136474
C	-0.832017	-1.751643	0.623008
C	0.514544	-1.286228	0.197856
C	1.342793	-0.732673	1.166971
C	0.952743	-1.363344	-1.120573
C	2.596548	-0.260753	0.824338
C	2.206425	-0.891037	-1.463549
C	3.031789	-0.339452	-0.495371
H	-2.908102	0.683981	1.275635
H	-0.669277	1.391344	0.942784
H	-1.592939	2.757131	1.538288
H	-2.982675	1.884344	-2.295163
H	-2.046000	0.478073	-2.762474
H	-0.042004	3.382991	-0.343899
H	-1.712550	3.711428	-0.749270
H	-0.678774	2.550809	-2.656934
H	-0.074200	1.282379	-1.603579
H	-4.629100	0.085867	-1.108830
H	-3.500394	-0.904750	-1.991695
H	-4.014901	2.867040	1.255243
H	-3.913518	2.972624	-0.496197
H	-4.898088	1.727251	0.261563
H	-3.804923	-1.156158	1.035699
H	-4.824097	-1.989754	-0.096731
H	-3.107719	-3.287453	-1.029775
H	-2.919865	-3.393620	0.717812
H	1.009767	-0.664466	2.193768
H	0.325015	-1.782360	-1.893982
H	2.545618	-0.947989	-2.488753

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	1.721129
Cl2	C21	1.717013
O3	C15	1.316426
O3	C14	1.433955
O4	C15	1.208293
N5	C11	1.454613
N5	C8	1.454175
N5	C6	1.465794
C6	C12	1.532761
C6	H22	1.093179
C6	C7	1.530089
C7	C9	1.522730
C7	H23	1.094029
C7	H24	1.092879
C8	H26	1.093324
C8	H25	1.103431
C8	C10	1.520587
C9	H27	1.092591
C9	C10	1.521382
C9	H28	1.094376
C10	H30	1.094367
C10	H29	1.092860
C11	H32	1.094326
C11	H31	1.100085
C11	C13	1.525998
C12	H33	1.091681
C12	H34	1.090851
C12	H35	1.090957
C13	C14	1.519706
C13	H36	1.090223
C13	H37	1.093789
C14	H39	1.092647
C14	H38	1.089627
C15	C16	1.486806
C16	C17	1.389821
C16	C18	1.391481
C17	C19	1.382754
C17	H40	1.081606
C18	C20	1.382905
C18	H41	1.080638
C19	C21	1.391855
C20	C21	1.386665
C20	H42	1.081360

Solvation input


CPCM Dielectric	-0.01626429Eh
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	-1748.08438864	Eh
Nuclear Repulsion	2076.47661505	Eh
Electronic Energy	-3824.56100369	Eh
One Electron Energy	-6525.77393060	Eh
Two Electron Energy	2701.21292691	Eh
Potential Energy	-3491.09753013	Eh
Kinetic Energy	1743.01314150	Eh
Virial Ratio	2.00290947
Dispersion correction	-0.025485691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.36900	51.96402	-1.40498
y	10.82453	-11.16492	-0.34039
z	-10.59142	9.03883	-1.55259
μ [Debye]			5.39219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08438864	Eh
Final Single Point Energy	-1748.10987433
CPCM Dielectric	-0.01626429	Eh
Nuclear Repulsion	2076.47661505	Eh
Dispersion correction	-0.025485691	Eh

Report data

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