piperalin_CONF109_octanol

Title:	piperalin_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435175
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_CONF109_octanol
Cl	4.713945	-1.172522	2.173807
Cl	5.582155	-0.576012	-0.789519
O	-0.931159	-1.768982	-0.493583
O	-0.470603	-2.005435	1.681827
N	-3.899341	1.447469	-0.421158
C	-4.410491	2.221095	-1.551928
C	-5.483190	3.188606	-1.051109
C	-3.328075	2.276523	0.626282
C	-4.967013	4.092011	0.061876
C	-4.358183	3.251498	1.176340
C	-3.028890	0.354303	-0.812810
C	-3.341729	2.936929	-2.382805
C	-3.100746	-0.813858	0.165818
C	-2.330862	-2.034289	-0.294288
C	-0.123377	-1.773499	0.548858
C	1.283173	-1.469544	0.174856
C	2.233440	-1.457371	1.189170
C	1.671452	-1.204339	-1.135254
C	3.557517	-1.183679	0.900245
C	2.995900	-0.930851	-1.424086
C	3.942589	-0.919095	-0.411034
H	-4.902840	1.503168	-2.216837
H	-6.330449	2.606688	-0.675376
H	-5.858470	3.782096	-1.888761
H	-2.440378	2.833201	0.280831
H	-2.978569	1.631145	1.435050
H	-5.779076	4.711589	0.449852
H	-4.215272	4.784335	-0.329570
H	-3.888672	3.887409	1.930752
H	-5.146916	2.687068	1.683367
H	-3.352764	-0.005986	-1.793956
H	-1.984894	0.680676	-0.936676
H	-3.802402	3.431717	-3.240103
H	-2.801105	3.699809	-1.820910
H	-2.603006	2.237088	-2.778160
H	-2.772713	-0.517900	1.164686
H	-4.143972	-1.126386	0.263901
H	-2.681897	-2.363436	-1.272455
H	-2.458705	-2.865022	0.401679
H	1.944292	-1.661999	2.211211
H	0.954897	-1.205312	-1.944201
H	3.296375	-0.725191	-2.442318

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	1.720294
Cl2	C21	1.717304
O3	C14	1.438497
O3	C15	1.318793
O4	C15	1.207468
N5	C8	1.452861
N5	C6	1.462331
N5	C11	1.451237
C6	H22	1.095413
C6	C7	1.528915
C6	C12	1.531348
C7	H24	1.093035
C7	C9	1.523586
C7	H23	1.094373
C8	H26	1.092141
C8	C10	1.521270
C8	H25	1.103283
C9	H28	1.094375
C9	C10	1.522881
C9	H27	1.092634
C10	H30	1.094421
C10	H29	1.092685
C11	H31	1.094235
C11	C13	1.525607
C11	H32	1.100813
C12	H33	1.091785
C12	H34	1.090865
C12	H35	1.091693
C13	H36	1.092215
C13	H37	1.093442
C13	C14	1.514553
C14	H39	1.091252
C14	H38	1.090126
C15	C16	1.486825
C16	C18	1.391935
C16	C17	1.389960
C17	H40	1.081687
C17	C19	1.382594
C18	C20	1.382889
C18	H41	1.080670
C19	C21	1.392026
C20	H42	1.081378
C20	C21	1.386590

Solvation input


CPCM Dielectric	-0.01722084Eh
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	-1748.08845256	Eh
Nuclear Repulsion	1886.10815771	Eh
Electronic Energy	-3634.19661027	Eh
One Electron Energy	-6144.20568862	Eh
Two Electron Energy	2510.00907835	Eh
Potential Energy	-3491.09882970	Eh
Kinetic Energy	1743.01037714	Eh
Virial Ratio	2.00291339
Dispersion correction	-0.019249186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.97188	71.01381	-0.95807
y	28.33437	-28.01147	0.32290
z	-12.64317	10.94858	-1.69459
μ [Debye]			5.01566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08845256	Eh
Final Single Point Energy	-1748.10770174
CPCM Dielectric	-0.01722084	Eh
Nuclear Repulsion	1886.10815771	Eh
Dispersion correction	-0.019249186	Eh

Report data

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