piperalin_CONF282_octanol

Title:	piperalin_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435123
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_CONF282_octanol
Cl	4.455345	0.655720	-0.309154
Cl	6.142421	-1.613466	1.059475
O	-0.419722	-0.952865	0.417881
O	-0.412335	-2.919447	1.474888
N	-4.269649	1.460664	-1.320670
C	-3.873568	2.804340	-0.894224
C	-4.326818	3.821509	-1.942846
C	-5.700176	1.330949	-1.546465
C	-5.821643	3.741242	-2.222354
C	-6.196234	2.314247	-2.593937
C	-3.786537	0.389007	-0.470941
C	-4.336093	3.199401	0.511218
C	-2.268686	0.331487	-0.353548
C	-1.852264	-0.949686	0.337566
C	0.174727	-1.980018	0.995503
C	1.655622	-1.856483	0.992386
C	2.298111	-0.773198	0.402778
C	2.407818	-2.858732	1.597052
C	3.679482	-0.694673	0.422014
C	3.787191	-2.780442	1.615205
C	4.427654	-1.699145	1.028498
H	-2.780062	2.829661	-0.889222
H	-3.779388	3.635491	-2.872212
H	-4.047676	4.825003	-1.611781
H	-6.285987	1.458225	-0.620489
H	-5.896397	0.310875	-1.887737
H	-6.091991	4.430779	-3.025787
H	-6.391234	4.057101	-1.342763
H	-7.278472	2.208564	-2.701011
H	-5.754924	2.060701	-3.562881
H	-4.226275	0.417420	0.539747
H	-4.130791	-0.550145	-0.915757
H	-5.422001	3.209583	0.616797
H	-3.940334	2.528082	1.275592
H	-3.977233	4.201502	0.753061
H	-1.826280	0.374520	-1.352482
H	-1.885953	1.183181	0.214424
H	-2.187379	-1.824912	-0.224674
H	-2.276448	-1.009269	1.343138
H	1.735186	0.016325	-0.074770
H	1.920446	-3.706815	2.058096
H	4.370529	-3.560198	2.085540

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	1.720503
Cl2	C21	1.717186
O3	C14	1.434795
O3	C15	1.319871
O4	C15	1.207054
N5	C11	1.450478
N5	C8	1.454035
N5	C6	1.464309
C6	H22	1.093811
C6	C12	1.531427
C6	C7	1.529600
C7	H24	1.092943
C7	H23	1.094533
C7	C9	1.522849
C8	H26	1.093398
C8	C10	1.519916
C8	H25	1.103089
C9	H28	1.094478
C9	H27	1.092728
C9	C10	1.521416
C10	H29	1.092645
C10	H30	1.094483
C11	H32	1.094705
C11	H31	1.102573
C11	C13	1.523470
C12	H34	1.091587
C12	H35	1.091547
C12	H33	1.091076
C13	H37	1.092913
C13	H36	1.093364
C13	C14	1.514084
C14	H39	1.093004
C14	H38	1.092903
C15	C16	1.486042
C16	C18	1.391374
C16	C17	1.390660
C17	C19	1.383735
C17	H40	1.080872
C18	C20	1.381712
C18	H41	1.081359
C19	C21	1.391599
C20	H42	1.081442
C20	C21	1.386947

Solvation input


CPCM Dielectric	-0.01754590Eh
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	-1748.08934556	Eh
Nuclear Repulsion	1839.40665154	Eh
Electronic Energy	-3587.49599711	Eh
One Electron Energy	-6050.53397990	Eh
Two Electron Energy	2463.03798280	Eh
Potential Energy	-3491.09497059	Eh
Kinetic Energy	1743.00562502	Eh
Virial Ratio	2.00291664
Dispersion correction	-0.018417825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.81233	78.84352	-0.96882
y	26.45081	-25.94320	0.50761
z	-12.45876	12.55027	0.09151
μ [Debye]			2.78979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08934556	Eh
Final Single Point Energy	-1748.10776339
CPCM Dielectric	-0.0175459	Eh
Nuclear Repulsion	1839.40665154	Eh
Dispersion correction	-0.018417825	Eh

Report data

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