piperalin_CONF184_gas

Title:	piperalin_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435237
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_CONF184_gas
Cl	4.645146	-1.802291	2.163705
Cl	5.512189	-0.692806	-0.647617
O	-1.095639	-1.054395	-0.252148
O	-0.621347	-1.723216	1.826974
N	-3.410989	1.582555	-0.612807
C	-4.851563	1.720184	-0.426915
C	-5.118073	2.417323	0.907806
C	-2.696610	2.843442	-0.598601
C	-4.394284	3.754500	1.009913
C	-2.910551	3.565466	0.723204
C	-3.014175	0.676848	-1.666571
C	-5.585816	2.407559	-1.584676
C	-3.216606	-0.788958	-1.285813
C	-2.502090	-1.183518	-0.013190
C	-0.269617	-1.346409	0.741782
C	1.156556	-1.163715	0.355947
C	2.124751	-1.503827	1.291832
C	1.545595	-0.676530	-0.887931
C	3.468380	-1.364849	0.992762
C	2.887498	-0.531526	-1.186177
C	3.853878	-0.875558	-0.252392
H	-5.262778	0.709130	-0.343509
H	-4.775518	1.762214	1.714145
H	-6.194554	2.548792	1.043043
H	-2.978338	3.509188	-1.432150
H	-1.632226	2.632434	-0.725766
H	-4.539708	4.185308	2.002823
H	-4.820400	4.472723	0.302421
H	-2.392296	4.527025	0.704285
H	-2.457179	2.971819	1.522354
H	-3.523279	0.868365	-2.623823
H	-1.952615	0.838325	-1.865473
H	-5.433276	1.885301	-2.529641
H	-6.660064	2.418528	-1.395871
H	-5.271422	3.441292	-1.730342
H	-4.278639	-1.009777	-1.150517
H	-2.886332	-1.422012	-2.113856
H	-2.732629	-2.214021	0.266197
H	-2.796981	-0.531870	0.811137
H	1.826438	-1.881644	2.260153
H	0.808286	-0.408572	-1.630544
H	3.195642	-0.151597	-2.150213

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	1.716753
Cl2	C21	1.714525
O3	C15	1.324946
O3	C14	1.432438
O4	C15	1.201391
N5	C6	1.459024
N5	C11	1.445055
N5	C8	1.449267
C6	H22	1.094662
C6	C12	1.533630
C6	C7	1.529219
C7	H24	1.092879
C7	C9	1.523922
C7	H23	1.093935
C8	H26	1.092524
C8	C10	1.521269
C8	H25	1.103355
C9	C10	1.522957
C9	H27	1.092069
C9	H28	1.094515
C10	H29	1.092493
C10	H30	1.093894
C11	C13	1.527921
C11	H31	1.100998
C11	H32	1.092038
C12	H33	1.090404
C12	H35	1.090260
C12	H34	1.090769
C13	H37	1.093386
C13	H36	1.093151
C13	C14	1.511880
C14	H38	1.092310
C14	H39	1.091385
C15	C16	1.488696
C16	C17	1.388869
C16	C18	1.391378
C17	C19	1.383509
C17	H40	1.081380
C18	C20	1.382274
C18	H41	1.080232
C19	C21	1.392273
C20	H42	1.081048
C20	C21	1.387156

Total SCF energy

	Value	Units
Total Energy	-1748.06935152	Eh
Nuclear Repulsion	1910.19588519	Eh
Electronic Energy	-3658.26523671	Eh
One Electron Energy	-6192.28394884	Eh
Two Electron Energy	2534.01871214	Eh
Potential Energy	-3491.12192517	Eh
Kinetic Energy	1743.05257366	Eh
Virial Ratio	2.00287816
Dispersion correction	-0.020058210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.66222	72.55980	-1.10242
y	29.93490	-29.34256	0.59234
z	-12.51563	11.37170	-1.14392
μ [Debye]			4.30965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06935152	Eh
Final Single Point Energy	-1748.08940973
Nuclear Repulsion	1910.19588519	Eh
Dispersion correction	-0.020058210	Eh

Report data

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