piperalin_CONF182_octanol

Title:	piperalin_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435152
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_CONF182_octanol
Cl	3.749931	-1.179629	-2.035563
Cl	5.685705	-0.986035	0.432424
O	-0.883323	-1.848315	0.203752
O	-0.654254	-1.751320	2.427084
N	-3.098241	1.748764	-0.427811
C	-4.530192	1.893557	-0.162341
C	-4.825532	3.340944	0.235294
C	-2.611987	2.650787	-1.457667
C	-4.343997	4.339375	-0.808218
C	-2.868903	4.104663	-1.096468
C	-2.655976	0.390151	-0.675106
C	-5.448149	1.416821	-1.291560
C	-2.964753	-0.569092	0.467268
C	-2.315686	-1.927248	0.286510
C	-0.182288	-1.727300	1.316480
C	1.271581	-1.558379	1.056595
C	1.781060	-1.468648	-0.234196
C	2.134422	-1.474448	2.144992
C	3.139690	-1.292898	-0.430546
C	3.490708	-1.300685	1.948671
C	3.998409	-1.207488	0.661303
H	-4.756996	1.279393	0.713564
H	-4.326355	3.551387	1.186133
H	-5.897862	3.452314	0.414474
H	-3.050453	2.437930	-2.447392
H	-1.536028	2.489855	-1.566003
H	-4.509904	5.360786	-0.458624
H	-4.921643	4.232667	-1.731150
H	-2.521757	4.745490	-1.910119
H	-2.277582	4.364032	-0.213368
H	-3.060632	-0.029490	-1.611873
H	-1.572479	0.434253	-0.815496
H	-5.312661	1.977339	-2.217231
H	-5.293095	0.361850	-1.524074
H	-6.492688	1.526143	-0.995058
H	-2.666523	-0.125291	1.420019
H	-4.039108	-0.760296	0.535558
H	-2.616833	-2.375647	-0.660381
H	-2.608345	-2.609875	1.085625
H	1.130481	-1.528933	-1.095285
H	1.751060	-1.542536	3.153531
H	4.159103	-1.234128	2.796031

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	1.720844
Cl2	C21	1.717089
O3	C14	1.436921
O3	C15	1.320704
O4	C15	1.206967
N5	C8	1.452822
N5	C6	1.463531
N5	C11	1.450028
C6	C7	1.529794
C6	H22	1.093548
C6	C12	1.531358
C7	H24	1.092886
C7	H23	1.094330
C7	C9	1.522386
C8	H26	1.093309
C8	C10	1.519943
C8	H25	1.103230
C9	H27	1.092255
C9	C10	1.521210
C9	H28	1.094013
C10	H29	1.092336
C10	H30	1.093983
C11	H31	1.103348
C11	C13	1.523322
C11	H32	1.093444
C12	H34	1.091361
C12	H35	1.091296
C12	H33	1.090598
C13	H36	1.092536
C13	H37	1.093371
C13	C14	1.516097
C14	H39	1.090969
C14	H38	1.090116
C15	C16	1.486543
C16	C17	1.390598
C16	C18	1.391455
C17	H40	1.080908
C17	C19	1.383950
C18	C20	1.381393
C18	H41	1.081089
C19	C21	1.391699
C20	H42	1.081296
C20	C21	1.386998

Solvation input


CPCM Dielectric	-0.01743449Eh
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	-1748.08848036	Eh
Nuclear Repulsion	1900.24902607	Eh
Electronic Energy	-3648.33750642	Eh
One Electron Energy	-6172.52439392	Eh
Two Electron Energy	2524.18688750	Eh
Potential Energy	-3491.10497713	Eh
Kinetic Energy	1743.01649678	Eh
Virial Ratio	2.00290989
Dispersion correction	-0.019479426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.50576	68.43206	-1.07370
y	28.10297	-28.17406	-0.07109
z	-3.22170	2.65971	-0.56199
μ [Debye]			3.08566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08848036	Eh
Final Single Point Energy	-1748.10795978
CPCM Dielectric	-0.01743449	Eh
Nuclear Repulsion	1900.24902607	Eh
Dispersion correction	-0.019479426	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License