piperalin_CONF40_octanol

Title:	piperalin_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435114
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_CONF40_octanol
Cl	4.699978	0.141024	-0.955601
Cl	6.006342	-2.289753	0.545878
O	-0.248014	-0.115718	0.543451
O	-0.534362	-1.863200	1.910810
N	-4.044545	1.446638	-0.637529
C	-5.114109	2.183390	0.030983
C	-4.952015	3.674055	-0.268727
C	-4.032858	1.630555	-2.077515
C	-4.918320	3.960059	-1.765635
C	-3.860411	3.097462	-2.441783
C	-3.952116	0.052600	-0.247429
C	-6.529652	1.687462	-0.280957
C	-2.523392	-0.485101	-0.300440
C	-1.624102	0.284677	0.647160
C	0.168036	-1.175442	1.210215
C	1.619833	-1.429665	1.016010
C	2.400929	-0.616845	0.201874
C	2.203143	-2.506203	1.676921
C	3.751324	-0.879087	0.054041
C	3.551961	-2.767271	1.529632
C	4.330988	-1.955370	0.718665
H	-4.956499	2.046714	1.106214
H	-4.017551	4.020746	0.183402
H	-5.758825	4.232501	0.212900
H	-4.945592	1.235293	-2.555114
H	-3.203985	1.056956	-2.498705
H	-4.714049	5.019279	-1.939891
H	-5.897491	3.760879	-2.211581
H	-3.905771	3.208517	-3.527833
H	-2.864287	3.427624	-2.130861
H	-4.316103	-0.043660	0.779872
H	-4.596011	-0.598456	-0.857926
H	-6.807037	1.814171	-1.328392
H	-6.647725	0.629943	-0.036876
H	-7.260560	2.236610	0.315749
H	-2.547442	-1.543455	-0.030985
H	-2.124526	-0.427600	-1.316555
H	-1.965703	0.190139	1.680405
H	-1.619136	1.341685	0.390876
H	1.970718	0.224884	-0.322147
H	1.607728	-3.146689	2.312978
H	4.004168	-3.603568	2.044874

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	1.720450
Cl2	C21	1.717113
O3	C14	1.436903
O3	C15	1.319351
O4	C15	1.207148
N5	C11	1.450539
N5	C8	1.451731
N5	C6	1.460712
C6	H22	1.095282
C6	C7	1.529112
C6	C12	1.531996
C7	H23	1.094458
C7	H24	1.093055
C7	C9	1.524358
C8	H26	1.092450
C8	H25	1.103366
C8	C10	1.521264
C9	H27	1.092721
C9	H28	1.094220
C9	C10	1.523293
C10	H30	1.094506
C10	H29	1.092655
C11	H31	1.094121
C11	H32	1.100537
C11	C13	1.527477
C12	H34	1.091725
C12	H33	1.090925
C12	H35	1.091718
C13	H37	1.093110
C13	C14	1.516320
C13	H36	1.092382
C14	H39	1.087645
C14	H38	1.092348
C15	C16	1.486627
C16	C18	1.391398
C16	C17	1.390541
C17	C19	1.383543
C17	H40	1.080827
C18	C20	1.381724
C18	H41	1.081346
C19	C21	1.391445
C20	H42	1.081369
C20	C21	1.386987

Solvation input


CPCM Dielectric	-0.01512052Eh
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	-1748.08829415	Eh
Nuclear Repulsion	1861.73542411	Eh
Electronic Energy	-3609.82371827	Eh
One Electron Energy	-6095.51197770	Eh
Two Electron Energy	2485.68825944	Eh
Potential Energy	-3491.10219635	Eh
Kinetic Energy	1743.01390220	Eh
Virial Ratio	2.00291127
Dispersion correction	-0.019199901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-80.88006	79.69870	-1.18136
y	26.66191	-26.28660	0.37531
z	-8.67111	8.34378	-0.32732
μ [Debye]			3.25867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08829415	Eh
Final Single Point Energy	-1748.10749406
CPCM Dielectric	-0.01512052	Eh
Nuclear Repulsion	1861.73542411	Eh
Dispersion correction	-0.019199901	Eh

Report data

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