piperalin_CONF124_octanol

Title:	piperalin_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435172
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_CONF124_octanol
Cl	5.101678	-2.092793	-1.495085
Cl	6.067156	-1.495369	1.437090
O	-0.532543	-1.033244	1.048903
O	-0.120938	-1.462597	-1.107543
N	-4.179367	1.993425	-0.204833
C	-5.498803	2.396296	0.275921
C	-5.679292	3.895234	0.035497
C	-3.975376	2.268985	-1.616106
C	-5.468548	4.274224	-1.425464
C	-4.122381	3.753093	-1.910296
C	-3.807443	0.642961	0.168883
C	-6.666882	1.582395	-0.287505
C	-2.300182	0.497013	0.351199
C	-1.943688	-0.900490	0.815249
C	0.260935	-1.284844	0.024067
C	1.693276	-1.332237	0.417719
C	2.623225	-1.642215	-0.567741
C	2.124438	-1.074799	1.716079
C	3.970109	-1.698315	-0.260654
C	3.471980	-1.126346	2.021711
C	4.398091	-1.437448	1.037832
H	-5.493128	2.237572	1.359548
H	-4.955624	4.436820	0.652525
H	-6.671410	4.201829	0.376233
H	-4.666185	1.696995	-2.257831
H	-2.971233	1.945966	-1.898154
H	-5.525994	5.358916	-1.544756
H	-6.269458	3.856904	-2.044051
H	-4.001547	3.924650	-2.982428
H	-3.315624	4.297772	-1.409895
H	-4.295587	0.403413	1.117928
H	-4.164775	-0.107493	-0.554075
H	-7.603411	1.897379	0.176915
H	-6.786553	1.694238	-1.366150
H	-6.551636	0.516648	-0.080231
H	-1.782701	0.720245	-0.584857
H	-1.959842	1.225219	1.091109
H	-2.282757	-1.661004	0.109380
H	-2.402648	-1.115715	1.780271
H	2.299175	-1.842652	-1.580321
H	1.423001	-0.829230	2.500684
H	3.806830	-0.923807	3.029913

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	1.720431
Cl2	C21	1.717131
O3	C14	1.436505
O3	C15	1.320303
O4	C15	1.207462
N5	C8	1.452321
N5	C11	1.449739
N5	C6	1.460938
C6	C7	1.528789
C6	H22	1.095205
C6	C12	1.531108
C7	H24	1.092886
C7	H23	1.094410
C7	C9	1.523960
C8	H26	1.091877
C8	C10	1.520110
C8	H25	1.102815
C9	C10	1.522762
C9	H27	1.092743
C9	H28	1.094652
C10	H30	1.094501
C10	H29	1.092474
C11	H31	1.093780
C11	H32	1.101606
C11	C13	1.525246
C12	H35	1.091815
C12	H34	1.091011
C12	H33	1.091782
C13	H37	1.092512
C13	H36	1.092621
C13	C14	1.515073
C14	H39	1.090061
C14	H38	1.091604
C15	C16	1.486206
C16	C17	1.389972
C16	C18	1.392090
C17	C19	1.382587
C17	H40	1.081897
C18	C20	1.382728
C18	H41	1.080705
C19	C21	1.391864
C20	H42	1.081489
C20	C21	1.386537

Solvation input


CPCM Dielectric	-0.01715507Eh
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	-1748.08852528	Eh
Nuclear Repulsion	1837.19728296	Eh
Electronic Energy	-3585.28580824	Eh
One Electron Energy	-6046.49176144	Eh
Two Electron Energy	2461.20595320	Eh
Potential Energy	-3491.10674624	Eh
Kinetic Energy	1743.01822095	Eh
Virial Ratio	2.00290892
Dispersion correction	-0.018556757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.65728	83.19268	-1.46461
y	34.81094	-34.45234	0.35860
z	-3.75574	5.04322	1.28748
μ [Debye]			5.03973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08852528	Eh
Final Single Point Energy	-1748.10708204
CPCM Dielectric	-0.01715507	Eh
Nuclear Repulsion	1837.19728296	Eh
Dispersion correction	-0.018556757	Eh

Report data

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