piperalin_CONF124_water

Title:	piperalin_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435083
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_CONF124_water
Cl	5.108739	-2.107076	-1.485710
Cl	6.053851	-1.491022	1.446053
O	-0.546294	-1.077265	1.026444
O	-0.120520	-1.457721	-1.137164
N	-4.143015	2.052317	-0.152802
C	-5.491269	2.417996	0.288934
C	-5.725571	3.902817	0.013456
C	-3.934703	2.306036	-1.570628
C	-5.510701	4.255922	-1.452831
C	-4.141192	3.773395	-1.910263
C	-3.782275	0.694995	0.216851
C	-6.617891	1.553455	-0.283421
C	-2.276134	0.508160	0.360016
C	-1.954267	-0.910483	0.785228
C	0.254399	-1.307280	0.003218
C	1.684194	-1.359629	0.403689
C	2.621434	-1.667300	-0.575825
C	2.106927	-1.097656	1.704052
C	3.966848	-1.715237	-0.260388
C	3.453054	-1.139640	2.017438
C	4.386373	-1.447295	1.039472
H	-5.505683	2.279821	1.374986
H	-5.036457	4.489299	0.628111
H	-6.735356	4.173104	0.331949
H	-4.593221	1.687432	-2.202394
H	-2.914255	2.020569	-1.833101
H	-5.604353	5.334319	-1.597478
H	-6.287598	3.794597	-2.069228
H	-4.020835	3.912160	-2.987088
H	-3.361421	4.368970	-1.426355
H	-4.248436	0.469971	1.180140
H	-4.174745	-0.048965	-0.494147
H	-7.571927	1.850835	0.155195
H	-6.716351	1.640054	-1.365924
H	-6.474169	0.497327	-0.050257
H	-1.771111	0.736194	-0.581056
H	-1.896376	1.203839	1.111357
H	-2.301461	-1.642601	0.054199
H	-2.423847	-1.142606	1.740474
H	2.307402	-1.870993	-1.590390
H	1.402591	-0.851662	2.485143
H	3.779902	-0.931514	3.026627

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	1.720136
Cl2	C21	1.716888
O3	C14	1.438190
O3	C15	1.319472
O4	C15	1.209821
N5	C8	1.455334
N5	C11	1.452274
N5	C6	1.465142
C6	C7	1.528227
C6	H22	1.094901
C6	C12	1.531110
C7	H24	1.092776
C7	H23	1.093910
C7	C9	1.523434
C8	H26	1.091649
C8	C10	1.520241
C8	H25	1.102472
C9	C10	1.522377
C9	H27	1.092078
C9	H28	1.093771
C10	H30	1.094038
C10	H29	1.092380
C11	H31	1.093557
C11	H32	1.101375
C11	C13	1.524423
C12	H35	1.091067
C12	H34	1.090416
C12	H33	1.091331
C13	H37	1.092107
C13	H36	1.092092
C13	C14	1.515570
C14	H39	1.089441
C14	H38	1.091304
C15	C16	1.485743
C16	C17	1.390154
C16	C18	1.392220
C17	C19	1.382728
C17	H40	1.081411
C18	C20	1.382762
C18	H41	1.080141
C19	C21	1.391916
C20	H42	1.081022
C20	C21	1.386417

Solvation input


CPCM Dielectric	-0.02096586Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07793907	Eh
Nuclear Repulsion	1837.53810624	Eh
Electronic Energy	-3585.61604531	Eh
One Electron Energy	-6047.18828352	Eh
Two Electron Energy	2461.57223821	Eh
Potential Energy	-3491.09691309	Eh
Kinetic Energy	1743.01897402	Eh
Virial Ratio	2.00290242
Dispersion correction	-0.018531318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.60706	83.09054	-1.51652
y	34.89146	-34.56437	0.32709
z	-3.79911	5.15691	1.35780
μ [Debye]			5.24031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07793907	Eh
Final Single Point Energy	-1748.09647039
CPCM Dielectric	-0.02096586	Eh
Nuclear Repulsion	1837.53810624	Eh
Dispersion correction	-0.018531318	Eh

Report data

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