piperalin_CONF133_octanol

Title:	piperalin_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435171
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_CONF133_octanol
Cl	2.903113	1.776159	0.259023
Cl	5.205267	-0.351247	0.009603
O	-1.267008	-1.177567	1.233476
O	-0.712788	-3.321397	0.916353
N	-3.232906	0.852931	-0.414915
C	-4.040305	2.074596	-0.395371
C	-3.139923	3.277541	-0.115582
C	-2.164471	0.888857	-1.397362
C	-1.996854	3.378515	-1.116848
C	-1.230763	2.064100	-1.150841
C	-4.041155	-0.346083	-0.484052
C	-4.903050	2.298333	-1.641563
C	-3.328338	-1.618940	-0.035619
C	-2.662811	-1.514364	1.331164
C	-0.413573	-2.153059	0.983576
C	0.977224	-1.667344	0.784682
C	1.270605	-0.313812	0.671201
C	1.999751	-2.604639	0.673033
C	2.569976	0.096240	0.427251
C	3.299754	-2.195032	0.446651
C	3.588653	-0.844589	0.313616
H	-4.726225	1.974597	0.453047
H	-2.724936	3.180199	0.892456
H	-3.743255	4.188894	-0.119227
H	-2.546737	0.935917	-2.431219
H	-1.593801	-0.039798	-1.334263
H	-1.332055	4.203278	-0.848874
H	-2.383594	3.608230	-2.114599
H	-0.455964	2.080562	-1.921124
H	-0.722611	1.922139	-0.192231
H	-4.902058	-0.196836	0.174612
H	-4.455390	-0.527501	-1.489055
H	-5.603702	1.477475	-1.803531
H	-5.498227	3.206075	-1.525034
H	-4.315570	2.411413	-2.553828
H	-4.081116	-2.409823	0.005384
H	-2.606086	-1.953065	-0.784332
H	-2.771488	-2.438889	1.897954
H	-3.099259	-0.710971	1.922924
H	0.494847	0.432946	0.760550
H	1.788196	-3.661349	0.761542
H	4.092744	-2.925827	0.364612

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	1.720874
Cl2	C21	1.717338
O3	C15	1.319995
O3	C14	1.439181
O4	C15	1.207916
N5	C8	1.451911
N5	C11	1.447647
N5	C6	1.464493
C6	C7	1.528413
C6	H22	1.095582
C6	C12	1.532117
C7	H23	1.094454
C7	H24	1.092972
C7	C9	1.522937
C8	C10	1.521111
C8	H26	1.091809
C8	H25	1.103269
C9	H27	1.092704
C9	C10	1.521755
C9	H28	1.094461
C10	H29	1.092667
C10	H30	1.094214
C11	C13	1.526226
C11	H32	1.102059
C11	H31	1.094197
C12	H35	1.090939
C12	H34	1.091701
C12	H33	1.091309
C13	H36	1.092635
C13	H37	1.092638
C13	C14	1.523797
C14	H38	1.089866
C14	H39	1.089085
C15	C16	1.486538
C16	C17	1.389604
C16	C18	1.391599
C17	C19	1.384203
C17	H40	1.080477
C18	H41	1.081307
C18	C20	1.381678
C19	C21	1.391321
C20	C21	1.387392
C20	H42	1.081492

Solvation input


CPCM Dielectric	-0.01699137Eh
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	-1748.08563240	Eh
Nuclear Repulsion	1992.97068756	Eh
Electronic Energy	-3741.05631997	Eh
One Electron Energy	-6358.12790538	Eh
Two Electron Energy	2617.07158541	Eh
Potential Energy	-3491.09233088	Eh
Kinetic Energy	1743.00669848	Eh
Virial Ratio	2.00291389
Dispersion correction	-0.022266191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.34129	57.24797	-1.09332
y	11.08537	-10.84122	0.24414
z	-10.61949	10.39836	-0.22113
μ [Debye]			2.90239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0856324	Eh
Final Single Point Energy	-1748.10789859
CPCM Dielectric	-0.01699137	Eh
Nuclear Repulsion	1992.97068756	Eh
Dispersion correction	-0.022266191	Eh

Report data

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