piperalin_CONF204_octanol

Title:	piperalin_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435143
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_CONF204_octanol
Cl	4.713579	-1.669602	-1.492869
Cl	6.093799	-1.513400	1.324054
O	-0.324877	-1.259431	-0.314430
O	-0.556798	-1.064064	1.901951
N	-4.191736	1.643563	-1.229043
C	-3.962825	2.656207	-0.196346
C	-4.377153	4.026769	-0.733861
C	-5.571134	1.593219	-1.683972
C	-5.818210	4.044805	-1.223982
C	-6.025734	2.932409	-2.241505
C	-3.706013	0.318370	-0.895392
C	-4.613968	2.355609	1.156745
C	-2.210568	0.271303	-0.604309
C	-1.740305	-1.169330	-0.541070
C	0.135375	-1.184515	0.920324
C	1.618314	-1.273865	0.979983
C	2.393340	-1.416026	-0.166026
C	2.235819	-1.209156	2.225156
C	3.771618	-1.493169	-0.063641
C	3.611665	-1.282617	2.326859
C	4.384527	-1.425334	1.183919
H	-2.883338	2.702175	-0.027702
H	-3.714199	4.292660	-1.563063
H	-4.221571	4.778751	0.043781
H	-6.267273	1.272952	-0.890207
H	-5.640779	0.833413	-2.467149
H	-6.055973	5.016804	-1.662832
H	-6.506747	3.910516	-0.383789
H	-7.075684	2.862301	-2.535858
H	-5.456161	3.155303	-3.149156
H	-4.251361	-0.136165	-0.051825
H	-3.910178	-0.323627	-1.758437
H	-4.251445	1.418681	1.583813
H	-4.370849	3.143996	1.871467
H	-5.701566	2.289983	1.103320
H	-1.669579	0.797754	-1.395036
H	-1.984568	0.773244	0.338902
H	-1.893582	-1.666236	-1.498811
H	-2.280127	-1.736148	0.220155
H	1.938375	-1.466436	-1.145251
H	1.646102	-1.098645	3.124640
H	4.088072	-1.228932	3.296109

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	1.720788
Cl2	C21	1.717266
O3	C15	1.319872
O3	C14	1.436287
O4	C15	1.207147
N5	C6	1.464347
N5	C11	1.450306
N5	C8	1.453353
C6	H22	1.093547
C6	C7	1.529389
C6	C12	1.531405
C7	C9	1.522232
C7	H24	1.092891
C7	H23	1.094432
C8	H25	1.103288
C8	H26	1.093399
C8	C10	1.520176
C9	H28	1.094551
C9	C10	1.521790
C9	H27	1.092659
C10	H30	1.094498
C10	H29	1.092682
C11	H32	1.094847
C11	H31	1.102548
C11	C13	1.524238
C12	H33	1.091625
C12	H35	1.090885
C12	H34	1.091553
C13	C14	1.516763
C13	H37	1.092093
C13	H36	1.093192
C14	H39	1.091858
C14	H38	1.089806
C15	C16	1.486826
C16	C17	1.390759
C16	C18	1.391386
C17	C19	1.384227
C17	H40	1.080933
C18	H41	1.081226
C18	C20	1.381554
C19	C21	1.391641
C20	C21	1.387082
C20	H42	1.081338

Solvation input


CPCM Dielectric	-0.01689340Eh
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	-1748.08847435	Eh
Nuclear Repulsion	1850.94139068	Eh
Electronic Energy	-3599.02986503	Eh
One Electron Energy	-6073.85771416	Eh
Two Electron Energy	2474.82784913	Eh
Potential Energy	-3491.09412143	Eh
Kinetic Energy	1743.00564708	Eh
Virial Ratio	2.00291613
Dispersion correction	-0.018789599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-80.67834	79.69200	-0.98635
y	32.22399	-32.15574	0.06825
z	-6.30076	6.16046	-0.14031
μ [Debye]			2.53827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08847435	Eh
Final Single Point Energy	-1748.10726395
CPCM Dielectric	-0.0168934	Eh
Nuclear Repulsion	1850.94139068	Eh
Dispersion correction	-0.018789599	Eh

Report data

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