piperalin_CONF41_gas

Title:	piperalin_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435208
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_CONF41_gas
Cl	3.582300	0.946245	-0.654921
Cl	5.249705	-0.424403	1.634654
O	-0.941744	-1.586934	-0.432850
O	-0.814100	-3.197559	1.117670
N	-3.127418	0.974489	-0.651670
C	-2.225470	2.115051	-0.744914
C	-2.252786	2.659577	-2.173340
C	-4.495525	1.265000	-1.025839
C	-3.666542	2.995294	-2.633112
C	-4.572097	1.784731	-2.452580
C	-3.018659	0.219374	0.576715
C	-2.472258	3.214672	0.293498
C	-3.238760	-1.275442	0.358879
C	-2.321713	-1.867875	-0.694437
C	-0.324081	-2.282871	0.510693
C	1.063742	-1.798314	0.746529
C	1.621115	-0.759363	0.011527
C	1.810006	-2.407053	1.749952
C	2.913061	-0.334016	0.274147
C	3.095293	-1.979205	2.017526
C	3.653362	-0.941776	1.283820
H	-1.218773	1.721391	-0.566118
H	-1.833062	1.900076	-2.839115
H	-1.604786	3.536450	-2.244184
H	-4.974344	1.988358	-0.342584
H	-5.082272	0.346759	-0.944657
H	-3.656693	3.315080	-3.677238
H	-4.062002	3.839559	-2.059997
H	-5.607319	2.031134	-2.698977
H	-4.260192	0.989183	-3.135648
H	-2.018437	0.371077	0.990062
H	-3.715278	0.571933	1.353473
H	-3.447814	3.689511	0.184021
H	-2.411621	2.824501	1.310544
H	-1.717955	3.997617	0.203755
H	-3.125872	-1.801691	1.308649
H	-4.265151	-1.467620	0.032052
H	-2.512150	-1.401809	-1.658809
H	-2.476159	-2.944705	-0.783586
H	1.059542	-0.273272	-0.773295
H	1.378870	-3.215824	2.322955
H	3.676706	-2.446219	2.799837

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	1.717590
Cl2	C21	1.714372
O3	C15	1.325183
O3	C14	1.432365
O4	C15	1.202162
N5	C11	1.446014
N5	C8	1.447797
N5	C6	1.457081
C6	C7	1.528939
C6	H22	1.095616
C6	C12	1.532439
C7	H24	1.092625
C7	H23	1.093740
C7	C9	1.524074
C8	H25	1.104243
C8	C10	1.520386
C8	H26	1.092716
C9	H28	1.094364
C9	H27	1.092044
C9	C10	1.522526
C10	H30	1.093967
C10	H29	1.092296
C11	H32	1.101330
C11	C13	1.526556
C11	H31	1.092847
C12	H34	1.091005
C12	H33	1.090489
C12	H35	1.090885
C13	H37	1.094179
C13	H36	1.091671
C13	C14	1.517045
C14	H38	1.087887
C14	H39	1.091496
C15	C16	1.488780
C16	C17	1.389357
C16	C18	1.390802
C17	C19	1.385285
C17	H40	1.080553
C18	C20	1.380801
C18	H41	1.080889
C19	C21	1.391710
C20	C21	1.387813
C20	H42	1.080812

Total SCF energy

	Value	Units
Total Energy	-1748.06973698	Eh
Nuclear Repulsion	1959.74763166	Eh
Electronic Energy	-3707.81736864	Eh
One Electron Energy	-6291.40607770	Eh
Two Electron Energy	2583.58870906	Eh
Potential Energy	-3491.13141472	Eh
Kinetic Energy	1743.06167774	Eh
Virial Ratio	2.00287314
Dispersion correction	-0.021008452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.37070	60.60777	-0.76293
y	16.72024	-16.34545	0.37479
z	-11.95880	11.82490	-0.13390
μ [Debye]			2.18722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06973698	Eh
Final Single Point Energy	-1748.09074543
Nuclear Repulsion	1959.74763166	Eh
Dispersion correction	-0.021008452	Eh

Report data

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