piperalin_CONF170_octanol

Title:	piperalin_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435159
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_CONF170_octanol
Cl	4.876812	-2.926898	1.477267
Cl	5.564589	0.050530	0.744992
O	-0.806434	-1.221645	-0.560695
O	-0.249837	-3.232700	0.229978
N	-3.769425	1.825484	-0.845632
C	-3.344832	3.108221	-0.288293
C	-4.001901	4.239512	-1.079165
C	-5.209067	1.638268	-0.821987
C	-5.519841	4.110341	-1.116896
C	-5.915687	2.727004	-1.614879
C	-3.039851	0.690731	-0.316437
C	-3.566658	3.263510	1.219148
C	-2.924691	-0.444658	-1.329257
C	-2.161257	-1.637977	-0.805572
C	0.038569	-2.094196	-0.050690
C	1.399117	-1.524276	0.135292
C	2.385419	-2.356100	0.652295
C	1.710493	-0.207731	-0.192279
C	3.669695	-1.878855	0.841136
C	2.994179	0.269553	-0.002281
C	3.976600	-0.561118	0.514673
H	-2.264813	3.173765	-0.459326
H	-3.616036	4.219836	-2.103098
H	-3.706589	5.201216	-0.651674
H	-5.610312	1.610076	0.205509
H	-5.446385	0.666530	-1.260627
H	-5.946298	4.884616	-1.759144
H	-5.938811	4.275971	-0.119489
H	-6.996730	2.583574	-1.544895
H	-5.649950	2.626960	-2.671922
H	-2.035490	1.031232	-0.053292
H	-3.482775	0.298162	0.614139
H	-3.153472	4.213677	1.562956
H	-4.620074	3.247633	1.502213
H	-3.064368	2.475002	1.783003
H	-3.915764	-0.811612	-1.608027
H	-2.459443	-0.077490	-2.247748
H	-2.162853	-2.450717	-1.535137
H	-2.602819	-2.013280	0.121281
H	2.155537	-3.381350	0.909449
H	0.965229	0.460744	-0.598805
H	3.234028	1.292675	-0.257153

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	1.720520
Cl2	C21	1.717227
O3	C14	1.438347
O3	C15	1.317376
O4	C15	1.207536
N5	C8	1.451957
N5	C11	1.449134
N5	C6	1.461616
C6	C12	1.531568
C6	C7	1.528737
C6	H22	1.095440
C7	H24	1.093084
C7	H23	1.094403
C7	C9	1.523893
C8	C10	1.520965
C8	H25	1.103422
C8	H26	1.092245
C9	C10	1.522597
C9	H27	1.092634
C9	H28	1.094436
C10	H30	1.094516
C10	H29	1.092760
C11	C13	1.525836
C11	H32	1.102843
C11	H31	1.092670
C12	H33	1.091670
C12	H34	1.090900
C12	H35	1.091775
C13	H37	1.093112
C13	C14	1.510327
C13	H36	1.092975
C14	H39	1.093108
C14	H38	1.092160
C15	C16	1.486771
C16	C17	1.389969
C16	C18	1.391959
C17	C19	1.383036
C17	H40	1.081717
C18	C20	1.382660
C18	H41	1.080528
C19	C21	1.391833
C20	C21	1.386509
C20	H42	1.081326

Solvation input


CPCM Dielectric	-0.01771780Eh
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	-1748.08997475	Eh
Nuclear Repulsion	1863.78491133	Eh
Electronic Energy	-3611.87488607	Eh
One Electron Energy	-6099.30730980	Eh
Two Electron Energy	2487.43242372	Eh
Potential Energy	-3491.10420556	Eh
Kinetic Energy	1743.01423081	Eh
Virial Ratio	2.00291205
Dispersion correction	-0.018875581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.23300	74.88711	-1.34589
y	35.34535	-33.90556	1.43979
z	-12.55005	12.15147	-0.39858
μ [Debye]			5.11101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08997475	Eh
Final Single Point Energy	-1748.10885033
CPCM Dielectric	-0.0177178	Eh
Nuclear Repulsion	1863.78491133	Eh
Dispersion correction	-0.018875581	Eh

Report data

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