piperalin_CONF74_octanol

Title:	piperalin_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435099
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_CONF74_octanol
Cl	3.620158	1.150827	-0.465408
Cl	5.491271	-1.372291	-0.333006
O	-0.891474	-0.683830	1.328698
O	-0.691230	-2.873992	1.738731
N	-3.299415	1.139923	-0.569627
C	-4.566912	1.562667	-1.155494
C	-4.971791	2.907992	-0.550852
C	-2.213873	2.078799	-0.777910
C	-3.879955	3.959291	-0.716527
C	-2.553939	3.435939	-0.179919
C	-2.961401	-0.253972	-0.797672
C	-4.576345	1.611456	-2.687516
C	-3.141798	-1.111678	0.453132
C	-2.298252	-0.678601	1.633255
C	-0.222770	-1.819364	1.383554
C	1.195243	-1.665685	0.961029
C	1.697568	-0.453591	0.500155
C	2.030074	-2.777405	1.021069
C	3.020100	-0.358591	0.102639
C	3.350547	-2.681935	0.625828
C	3.850281	-1.473765	0.162940
H	-5.315741	0.824211	-0.849179
H	-5.175259	2.766704	0.515040
H	-5.905214	3.248247	-1.006702
H	-1.951538	2.202530	-1.842361
H	-1.318545	1.685731	-0.291155
H	-4.163848	4.877664	-0.196779
H	-3.770195	4.228650	-1.771446
H	-1.745458	4.139938	-0.391767
H	-2.613739	3.338803	0.908863
H	-3.578446	-0.687154	-1.591748
H	-1.932867	-0.340893	-1.161138
H	-5.577598	1.846762	-3.053479
H	-3.898355	2.364426	-3.091446
H	-4.293579	0.652159	-3.125125
H	-4.185169	-1.062428	0.779486
H	-2.948498	-2.159323	0.207652
H	-2.493854	-1.298100	2.509865
H	-2.515776	0.355091	1.897814
H	1.071106	0.425440	0.440950
H	1.654893	-3.726492	1.377973
H	3.996120	-3.548058	0.674457

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	1.720782
Cl2	C21	1.717297
O3	C14	1.439377
O3	C15	1.318943
O4	C15	1.207413
N5	C11	1.452309
N5	C6	1.458938
N5	C8	1.450266
C6	C12	1.532828
C6	H22	1.095395
C6	C7	1.529516
C7	H23	1.094298
C7	H24	1.093092
C7	C9	1.524724
C8	H25	1.103261
C8	H26	1.092266
C8	C10	1.521534
C9	H28	1.094283
C9	H27	1.092768
C9	C10	1.523208
C10	H30	1.094741
C10	H29	1.092765
C11	H31	1.094965
C11	C13	1.527322
C11	H32	1.094324
C12	H34	1.090777
C12	H33	1.091698
C12	H35	1.091654
C13	H37	1.093245
C13	H36	1.094329
C13	C14	1.513874
C14	H38	1.091093
C14	H39	1.088957
C15	C16	1.487584
C16	C18	1.391571
C16	C17	1.390650
C17	C19	1.384245
C17	H40	1.081044
C18	H41	1.081160
C18	C20	1.381658
C19	C21	1.391564
C20	C21	1.386966
C20	H42	1.081341

Solvation input


CPCM Dielectric	-0.01531167Eh
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	-1748.08600573	Eh
Nuclear Repulsion	1934.88578038	Eh
Electronic Energy	-3682.97178611	Eh
One Electron Energy	-6241.74236251	Eh
Two Electron Energy	2558.77057640	Eh
Potential Energy	-3491.09357080	Eh
Kinetic Energy	1743.00756506	Eh
Virial Ratio	2.00291361
Dispersion correction	-0.020693344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.39230	64.53403	-0.85827
y	19.19725	-18.82679	0.37046
z	-7.56128	7.20901	-0.35227
μ [Debye]			2.53921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08600573	Eh
Final Single Point Energy	-1748.10669908
CPCM Dielectric	-0.01531167	Eh
Nuclear Repulsion	1934.88578038	Eh
Dispersion correction	-0.020693344	Eh

Report data

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