piperalin_CONF282_gas

Title:	piperalin_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435218
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_gas
Cl	4.470428	0.654961	-0.306540
Cl	6.144734	-1.622286	1.069025
O	-0.416300	-0.947532	0.384834
O	-0.410695	-2.900527	1.472455
N	-4.290587	1.459984	-1.284524
C	-3.880953	2.800756	-0.874889
C	-4.315536	3.807841	-1.940837
C	-5.714598	1.334021	-1.530935
C	-5.808107	3.734882	-2.233586
C	-6.182405	2.306822	-2.601509
C	-3.801561	0.387172	-0.447919
C	-4.344451	3.217287	0.525815
C	-2.281637	0.329451	-0.354381
C	-1.842686	-0.958561	0.310052
C	0.176442	-1.973384	0.983718
C	1.658077	-1.846377	0.983799
C	2.308029	-0.767265	0.398038
C	2.403739	-2.850843	1.591649
C	3.690404	-0.690947	0.421028
C	3.782454	-2.776451	1.613989
C	4.432600	-1.698211	1.030145
H	-2.787200	2.812801	-0.868751
H	-3.762082	3.596453	-2.860008
H	-4.030030	4.813859	-1.624163
H	-6.318542	1.476450	-0.617681
H	-5.909548	0.310773	-1.862694
H	-6.068513	4.422462	-3.041025
H	-6.384872	4.056988	-1.361129
H	-7.261381	2.206367	-2.737677
H	-5.711852	2.039511	-3.551762
H	-4.227851	0.407413	0.570476
H	-4.153185	-0.549116	-0.893902
H	-5.430300	3.240056	0.623630
H	-3.963506	2.545940	1.297011
H	-3.976000	4.216273	0.762384
H	-1.861172	0.397433	-1.360676
H	-1.891870	1.173507	0.220015
H	-2.173854	-1.829371	-0.262459
H	-2.267243	-1.048420	1.313704
H	1.748362	0.022994	-0.080873
H	1.899308	-3.691872	2.046500
H	4.365939	-3.555219	2.084700

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	1.717341
Cl2	C21	1.714258
O3	C14	1.428388
O3	C15	1.327546
O4	C15	1.201328
N5	C11	1.445676
N5	C8	1.450652
N5	C6	1.460572
C6	H22	1.093837
C6	C12	1.533069
C6	C7	1.529486
C7	H24	1.092643
C7	H23	1.093559
C7	C9	1.522758
C8	H26	1.093209
C8	C10	1.520301
C8	H25	1.104114
C9	H28	1.094345
C9	H27	1.092033
C9	C10	1.521454
C10	H29	1.092164
C10	H30	1.093552
C11	H32	1.095069
C11	H31	1.104202
C11	C13	1.523893
C12	H34	1.091132
C12	H35	1.090731
C12	H33	1.090483
C13	H37	1.092831
C13	H36	1.092722
C13	C14	1.514306
C14	H39	1.093454
C14	H38	1.093504
C15	C16	1.487069
C16	C18	1.390843
C16	C17	1.389257
C17	C19	1.384671
C17	H40	1.080320
C18	C20	1.380901
C18	H41	1.081050
C19	C21	1.391567
C20	H42	1.080973
C20	C21	1.387864

Total SCF energy

	Value	Units
Total Energy	-1748.06887447	Eh
Nuclear Repulsion	1839.75729170	Eh
Electronic Energy	-3587.82616617	Eh
One Electron Energy	-6051.16004646	Eh
Two Electron Energy	2463.33388029	Eh
Potential Energy	-3491.11931872	Eh
Kinetic Energy	1743.05044425	Eh
Virial Ratio	2.00287911
Dispersion correction	-0.018410453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.87485	79.07774	-0.79711
y	26.42492	-25.99532	0.42960
z	-12.50036	12.43263	-0.06773
μ [Debye]			2.30804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06887447	Eh
Final Single Point Energy	-1748.08728492
Nuclear Repulsion	1839.7572917	Eh
Dispersion correction	-0.018410453	Eh

Report data

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