piperalin_CONF91_octanol

Title:	piperalin_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435090
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_CONF91_octanol
Cl	4.071904	-1.939503	-1.987322
Cl	6.075747	-2.012748	0.431314
O	-0.412628	-0.673031	0.287980
O	-0.086156	-0.380815	2.476947
N	-4.010391	1.456890	-0.592489
C	-5.267975	1.764014	0.085578
C	-5.220253	3.200491	0.606216
C	-3.709255	2.356610	-1.691707
C	-4.906058	4.203255	-0.497204
C	-3.627440	3.797751	-1.216210
C	-3.869388	0.060488	-0.957654
C	-6.527709	1.500054	-0.743105
C	-2.416198	-0.404012	-0.973740
C	-1.793636	-0.290016	0.398976
C	0.328226	-0.659271	1.377096
C	1.744947	-1.017767	1.108407
C	2.198785	-1.291559	-0.176912
C	2.635408	-1.060055	2.176272
C	3.530910	-1.601661	-0.389025
C	3.965615	-1.367645	1.964333
C	4.418788	-1.637882	0.681551
H	-5.315371	1.102137	0.957177
H	-4.448336	3.266769	1.379049
H	-6.169704	3.442701	1.089998
H	-4.448441	2.279310	-2.507496
H	-2.751093	2.067867	-2.128946
H	-4.810092	5.207260	-0.077047
H	-5.731741	4.248401	-1.214071
H	-3.436268	4.450966	-2.071163
H	-2.773888	3.903394	-0.539209
H	-4.416760	-0.543976	-0.228112
H	-4.320214	-0.165624	-1.936094
H	-6.600546	2.135319	-1.626922
H	-6.577533	0.463067	-1.080126
H	-7.419069	1.681444	-0.139509
H	-2.390930	-1.444074	-1.309496
H	-1.834856	0.173617	-1.697293
H	-2.301129	-0.946524	1.110483
H	-1.857406	0.733112	0.771782
H	1.528637	-1.263811	-1.024581
H	2.298558	-0.849705	3.181968
H	4.654505	-1.397956	2.797246

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	1.720862
Cl2	C21	1.717165
O3	C14	1.437430
O3	C15	1.317280
O4	C15	1.207859
N5	C6	1.461375
N5	C11	1.450230
N5	C8	1.452053
C6	H22	1.095451
C6	C12	1.530791
C6	C7	1.528662
C7	C9	1.523742
C7	H24	1.092780
C7	H23	1.094312
C8	H26	1.092074
C8	H25	1.103577
C8	C10	1.519763
C9	H27	1.092597
C9	C10	1.521929
C9	H28	1.094390
C10	H29	1.092786
C10	H30	1.094551
C11	H32	1.100780
C11	H31	1.094177
C11	C13	1.525706
C12	H33	1.090871
C12	H34	1.091516
C12	H35	1.091674
C13	C14	1.511598
C13	H37	1.093226
C13	H36	1.093206
C14	H39	1.090799
C14	H38	1.093066
C15	C16	1.485871
C16	C18	1.391059
C16	C17	1.390315
C17	C19	1.384093
C17	H40	1.080931
C18	C20	1.381659
C18	H41	1.081268
C19	C21	1.391320
C20	C21	1.387056
C20	H42	1.081310

Solvation input


CPCM Dielectric	-0.01644633Eh
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	-1748.08921413	Eh
Nuclear Repulsion	1862.10539580	Eh
Electronic Energy	-3610.19460993	Eh
One Electron Energy	-6096.24024973	Eh
Two Electron Energy	2486.04563981	Eh
Potential Energy	-3491.11506446	Eh
Kinetic Energy	1743.02585033	Eh
Virial Ratio	2.00290493
Dispersion correction	-0.018944450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.68134	77.46439	-1.21695
y	32.95833	-32.80448	0.15385
z	-3.54400	2.95431	-0.58969
μ [Debye]			3.45944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08921413	Eh
Final Single Point Energy	-1748.10815858
CPCM Dielectric	-0.01644633	Eh
Nuclear Repulsion	1862.1053958	Eh
Dispersion correction	-0.018944450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License