piperalin_CONF49_octanol

Title:	piperalin_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435107
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_CONF49_octanol
Cl	4.055479	-3.523380	-0.352363
Cl	6.043328	-1.216933	0.425242
O	-0.577268	-1.185075	-0.010527
O	-0.266801	0.991035	0.408249
N	-3.915909	1.257506	-0.429251
C	-5.159415	1.453855	0.307958
C	-4.939334	2.531715	1.370329
C	-3.439430	2.459073	-1.087862
C	-4.417484	3.832703	0.771379
C	-3.181115	3.565797	-0.077145
C	-3.894491	0.084690	-1.280177
C	-6.383890	1.747514	-0.563626
C	-2.489585	-0.503491	-1.401640
C	-2.004633	-1.013651	-0.055130
C	0.167616	-0.121235	0.224634
C	1.620281	-0.434144	0.261450
C	2.107724	-1.704243	-0.026007
C	2.507114	0.584877	0.594595
C	3.469785	-1.948078	0.018254
C	3.865597	0.339580	0.645568
C	4.352121	-0.926968	0.357789
H	-5.357634	0.512907	0.832386
H	-4.214292	2.157171	2.099647
H	-5.871345	2.704285	1.914821
H	-4.139501	2.818332	-1.861183
H	-2.508590	2.231680	-1.611486
H	-4.185895	4.544033	1.567847
H	-5.191205	4.303707	0.157321
H	-2.869573	4.471957	-0.602699
H	-2.347741	3.267847	0.566645
H	-4.556529	-0.670474	-0.845289
H	-4.284960	0.282743	-2.289663
H	-7.283418	1.795612	0.052996
H	-6.308738	2.693720	-1.101004
H	-6.544655	0.962571	-1.305478
H	-2.500724	-1.315900	-2.131809
H	-1.807660	0.253164	-1.795661
H	-2.406012	-2.004921	0.152957
H	-2.318619	-0.345595	0.746800
H	1.439516	-2.512522	-0.287922
H	2.141951	1.577461	0.819115
H	4.551407	1.133105	0.908582

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	1.721038
Cl2	C21	1.717210
O3	C14	1.438314
O3	C15	1.319814
O4	C15	1.208130
N5	C6	1.458882
N5	C11	1.449148
N5	C8	1.450712
C6	H22	1.095308
C6	C12	1.531415
C6	C7	1.529330
C7	C9	1.524348
C7	H24	1.093113
C7	H23	1.094474
C8	H26	1.091949
C8	C10	1.520892
C8	H25	1.103264
C9	H28	1.094329
C9	H27	1.092696
C9	C10	1.523102
C10	H29	1.092882
C10	H30	1.094419
C11	H31	1.094392
C11	H32	1.100342
C11	C13	1.527898
C12	H35	1.091936
C12	H33	1.091644
C12	H34	1.090747
C13	H36	1.092373
C13	C14	1.519385
C13	H37	1.092154
C14	H38	1.089505
C14	H39	1.089944
C15	C16	1.486440
C16	C18	1.391353
C16	C17	1.390462
C17	H40	1.080933
C17	C19	1.384422
C18	C20	1.381392
C18	H41	1.081192
C19	C21	1.391570
C20	H42	1.081293
C20	C21	1.386963

Solvation input


CPCM Dielectric	-0.01685973Eh
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	-1748.08720732	Eh
Nuclear Repulsion	1901.93475068	Eh
Electronic Energy	-3650.02195800	Eh
One Electron Energy	-6176.58896548	Eh
Two Electron Energy	2526.56700747	Eh
Potential Energy	-3491.10163394	Eh
Kinetic Energy	1743.01442662	Eh
Virial Ratio	2.00291035
Dispersion correction	-0.020272109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.47951	75.29057	-1.18894
y	33.69985	-33.77209	-0.07225
z	-3.83936	3.51566	-0.32370
μ [Debye]			3.13744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08720732	Eh
Final Single Point Energy	-1748.10747943
CPCM Dielectric	-0.01685973	Eh
Nuclear Repulsion	1901.93475068	Eh
Dispersion correction	-0.020272109	Eh

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