piperalin_CONF41_octanol

Title:	piperalin_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435113
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_CONF41_octanol
Cl	3.310611	1.182493	-0.617784
Cl	5.162396	-0.233804	1.487285
O	-1.031262	-1.648447	-0.397070
O	-0.818012	-3.221871	1.177624
N	-3.095433	0.932626	-0.652605
C	-2.166575	2.057820	-0.706638
C	-2.129336	2.607496	-2.132682
C	-4.445523	1.268081	-1.064425
C	-3.516450	2.986441	-2.637644
C	-4.469066	1.807989	-2.485493
C	-3.054322	0.190899	0.591296
C	-2.430062	3.159842	0.323025
C	-3.321925	-1.299487	0.400650
C	-2.416556	-1.956725	-0.622692
C	-0.370576	-2.298773	0.540782
C	1.006060	-1.770388	0.734878
C	1.471765	-0.664051	0.032136
C	1.833942	-2.396356	1.661657
C	2.752486	-0.189923	0.258427
C	3.112567	-1.923325	1.886492
C	3.575009	-0.817256	1.189010
H	-1.174851	1.646333	-0.487885
H	-1.705498	1.842670	-2.791195
H	-1.454327	3.466126	-2.175194
H	-4.918635	1.997466	-0.384787
H	-5.062239	0.367419	-1.011446
H	-3.462574	3.301164	-3.682714
H	-3.900381	3.845734	-2.079069
H	-5.489869	2.097084	-2.746799
H	-4.178337	1.009911	-3.175937
H	-2.065185	0.315865	1.039397
H	-3.764646	0.579970	1.336870
H	-3.385910	3.664682	0.174303
H	-2.422448	2.767235	1.341710
H	-1.649334	3.921109	0.268843
H	-3.237710	-1.797793	1.369537
H	-4.348919	-1.470961	0.065323
H	-2.618061	-1.569078	-1.618642
H	-2.565049	-3.037599	-0.645336
H	0.847127	-0.160532	-0.692426
H	1.484893	-3.257905	2.214121
H	3.754427	-2.410902	2.607423

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	1.721271
Cl2	C21	1.717318
O3	C15	1.318710
O3	C14	1.437004
O4	C15	1.207426
N5	C6	1.460054
N5	C11	1.448840
N5	C8	1.450817
C6	C7	1.528768
C6	H22	1.095760
C6	C12	1.531040
C7	H24	1.093019
C7	H23	1.094640
C7	C9	1.524031
C8	H25	1.103515
C8	C10	1.520358
C8	H26	1.092857
C9	H28	1.094438
C9	H27	1.092760
C9	C10	1.522950
C10	H30	1.094607
C10	H29	1.092655
C11	H32	1.100826
C11	C13	1.526174
C11	H31	1.093070
C12	H34	1.091750
C12	H33	1.091159
C12	H35	1.091787
C13	H37	1.093876
C13	H36	1.092769
C13	C14	1.516207
C14	H38	1.087562
C14	H39	1.091261
C15	C16	1.487276
C16	C17	1.390938
C16	C18	1.391454
C17	C19	1.384287
C17	H40	1.081062
C18	C20	1.381735
C18	H41	1.081350
C19	C21	1.391429
C20	C21	1.386983
C20	H42	1.081414

Solvation input


CPCM Dielectric	-0.01579632Eh
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	-1748.08795167	Eh
Nuclear Repulsion	1970.61430835	Eh
Electronic Energy	-3718.70226002	Eh
One Electron Energy	-6313.27683401	Eh
Two Electron Energy	2594.57457399	Eh
Potential Energy	-3491.10249658	Eh
Kinetic Energy	1743.01454491	Eh
Virial Ratio	2.00291071
Dispersion correction	-0.021324898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.59993	58.65807	-0.94186
y	14.96795	-14.54264	0.42531
z	-11.47681	11.36648	-0.11033
μ [Debye]			2.64172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08795167	Eh
Final Single Point Energy	-1748.10927657
CPCM Dielectric	-0.01579632	Eh
Nuclear Repulsion	1970.61430835	Eh
Dispersion correction	-0.021324898	Eh

Report data

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