piperalin_CONF275_octanol

Title:	piperalin_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435124
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_CONF275_octanol
Cl	4.225419	-1.665368	-1.747589
Cl	5.996240	-1.887062	0.837440
O	-0.453799	-0.478144	0.181376
O	-0.322308	-0.340157	2.405367
N	-4.450213	1.320135	-1.225566
C	-4.528167	1.890390	0.117007
C	-5.392398	3.152023	0.081814
C	-3.909694	2.257099	-2.194926
C	-4.897051	4.168268	-0.935764
C	-4.759060	3.512242	-2.300212
C	-3.876103	-0.004964	-1.369600
C	-5.107777	0.915143	1.131981
C	-2.357485	-0.190142	-1.216368
C	-1.857301	-0.156781	0.211263
C	0.191705	-0.535668	1.330332
C	1.630217	-0.873051	1.166446
C	2.196402	-1.090365	-0.084960
C	2.421657	-0.969014	2.306918
C	3.541130	-1.401186	-0.190566
C	3.763502	-1.280094	2.201267
C	4.327739	-1.498214	0.953315
H	-3.529186	2.201099	0.473504
H	-5.405896	3.593558	1.081321
H	-6.423551	2.865620	-0.152438
H	-3.867546	1.758952	-3.167039
H	-2.875010	2.555565	-1.954528
H	-3.923606	4.558457	-0.619020
H	-5.574947	5.024201	-0.981873
H	-5.747318	3.251756	-2.690564
H	-4.303120	4.197279	-3.018981
H	-4.391580	-0.698175	-0.701785
H	-4.126206	-0.342028	-2.379336
H	-4.455713	0.068937	1.344732
H	-5.272962	1.429343	2.079800
H	-6.069437	0.522424	0.795281
H	-2.115140	-1.168880	-1.640725
H	-1.820763	0.548745	-1.817173
H	-2.382080	-0.893222	0.824621
H	-1.983304	0.824762	0.670259
H	1.602336	-1.020961	-0.985490
H	1.993922	-0.800641	3.285755
H	4.376260	-1.354984	3.089168

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	1.721152
Cl2	C21	1.717127
O3	C14	1.440134
O3	C15	1.319123
O4	C15	1.207532
N5	C6	1.460743
N5	C11	1.451288
N5	C8	1.452488
C6	H22	1.105257
C6	C12	1.522244
C6	C7	1.529657
C7	C9	1.521048
C7	H23	1.092772
C7	H24	1.095526
C8	H26	1.103379
C8	C10	1.519175
C8	H25	1.093129
C9	H27	1.095522
C9	C10	1.520240
C9	H28	1.092836
C10	H30	1.092605
C10	H29	1.094021
C11	H32	1.093495
C11	H31	1.091895
C11	C13	1.537521
C12	H33	1.089273
C12	H34	1.090893
C12	H35	1.091964
C13	H37	1.093157
C13	C14	1.513085
C13	H36	1.093955
C14	H38	1.092679
C14	H39	1.090862
C15	C16	1.486608
C16	C18	1.391497
C16	C17	1.390614
C17	C19	1.384217
C17	H40	1.081058
C18	C20	1.381478
C18	H41	1.081401
C19	C21	1.391629
C20	C21	1.386840
C20	H42	1.081411

Solvation input


CPCM Dielectric	-0.01758852Eh
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	-1748.08797212	Eh
Nuclear Repulsion	1871.36883204	Eh
Electronic Energy	-3619.45680416	Eh
One Electron Energy	-6114.38496532	Eh
Two Electron Energy	2494.92816116	Eh
Potential Energy	-3491.09284108	Eh
Kinetic Energy	1743.00486896	Eh
Virial Ratio	2.00291629
Dispersion correction	-0.019319273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.81011	75.29745	-0.51266
y	30.12421	-29.88679	0.23742
z	-4.80883	4.48957	-0.31926
μ [Debye]			1.64946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08797212	Eh
Final Single Point Energy	-1748.10729139
CPCM Dielectric	-0.01758852	Eh
Nuclear Repulsion	1871.36883204	Eh
Dispersion correction	-0.019319273	Eh

Report data

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