piperalin_CONF80_octanol

Title:	piperalin_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435096
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_CONF80_octanol
Cl	5.180710	-1.789935	-0.702706
Cl	5.182764	-0.498660	2.161306
O	-1.024913	-1.130486	-0.092077
O	0.049526	-1.785807	-1.934920
N	-3.744287	1.268758	-0.278349
C	-3.133064	2.587223	-0.127544
C	-3.332252	3.382043	-1.418640
C	-5.163057	1.323055	-0.582856
C	-4.801024	3.476090	-1.815725
C	-5.420052	2.085809	-1.872155
C	-3.441741	0.350755	0.801795
C	-3.597291	3.375017	1.101129
C	-3.373423	-1.099813	0.332179
C	-2.306807	-1.368499	-0.702730
C	0.059230	-1.383680	-0.796343
C	1.310340	-1.135326	-0.031888
C	2.512558	-1.503297	-0.625164
C	1.315531	-0.565664	1.238070
C	3.706538	-1.312626	0.045543
C	2.510574	-0.367092	1.905151
C	3.708399	-0.742222	1.315207
H	-2.057669	2.414519	-0.010196
H	-2.774828	2.890528	-2.221958
H	-2.899611	4.379081	-1.302569
H	-5.747113	1.775134	0.237006
H	-5.539050	0.302754	-0.688217
H	-4.895957	3.975977	-2.782725
H	-5.348786	4.094524	-1.097911
H	-6.496654	2.147055	-2.048923
H	-4.991771	1.526316	-2.709685
H	-2.479830	0.630238	1.238807
H	-4.171371	0.417388	1.623500
H	-3.428798	2.816910	2.024123
H	-3.035134	4.307083	1.184343
H	-4.655616	3.636969	1.065960
H	-3.223994	-1.752755	1.196638
H	-4.327011	-1.401731	-0.108913
H	-2.427027	-0.713904	-1.567623
H	-2.356541	-2.403771	-1.046335
H	2.521699	-1.946289	-1.611908
H	0.396481	-0.267580	1.722181
H	2.513030	0.078210	2.890609

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	1.720722
Cl2	C21	1.717253
O3	C14	1.439722
O3	C15	1.317370
O4	C15	1.207542
N5	C8	1.452095
N5	C11	1.449474
N5	C6	1.461056
C6	C12	1.531589
C6	C7	1.529164
C6	H22	1.095478
C7	H24	1.093040
C7	C9	1.524406
C7	H23	1.094362
C8	C10	1.519912
C8	H25	1.103481
C8	H26	1.092468
C9	C10	1.522912
C9	H27	1.092698
C9	H28	1.094423
C10	H29	1.092735
C10	H30	1.094492
C11	C13	1.526222
C11	H32	1.100908
C11	H31	1.092869
C12	H33	1.091692
C12	H35	1.090829
C12	H34	1.091647
C13	H36	1.093596
C13	H37	1.093182
C13	C14	1.510264
C14	H39	1.091937
C14	H38	1.091324
C15	C16	1.487060
C16	C17	1.390218
C16	C18	1.391882
C17	C19	1.382676
C17	H40	1.081660
C18	H41	1.080681
C18	C20	1.382952
C19	C21	1.391909
C20	C21	1.386918
C20	H42	1.081401

Solvation input


CPCM Dielectric	-0.01683602Eh
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	-1748.08962799	Eh
Nuclear Repulsion	1900.95667685	Eh
Electronic Energy	-3649.04630484	Eh
One Electron Energy	-6173.91889526	Eh
Two Electron Energy	2524.87259042	Eh
Potential Energy	-3491.10278779	Eh
Kinetic Energy	1743.01315981	Eh
Virial Ratio	2.00291247
Dispersion correction	-0.019719866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.31822	73.52177	-1.79645
y	28.15503	-27.43656	0.71846
z	-5.57500	6.94533	1.37033
μ [Debye]			6.02638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08962799	Eh
Final Single Point Energy	-1748.10934785
CPCM Dielectric	-0.01683602	Eh
Nuclear Repulsion	1900.95667685	Eh
Dispersion correction	-0.019719866	Eh

Report data

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