piperalin_CONF12_gas

Title:	piperalin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435255
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_CONF12_gas
Cl	2.638705	0.856835	2.713698
Cl	4.613007	0.470570	0.295504
O	-1.530673	-1.848140	1.224679
O	-1.161478	-2.722999	-0.802025
N	-2.224504	0.519610	-0.365625
C	-2.453425	0.761251	-1.791574
C	-3.068478	2.145569	-2.053794
C	-1.463593	1.584007	0.265179
C	-2.264299	3.265052	-1.399582
C	-2.070701	2.973468	0.084609
C	-3.436705	0.150647	0.349415
C	-1.182999	0.528755	-2.601532
C	-3.737786	-1.343939	0.245305
C	-2.909686	-2.210081	1.182698
C	-0.799952	-2.070396	0.141099
C	0.547467	-1.447669	0.232851
C	0.937104	-0.684942	1.325620
C	1.429967	-1.625246	-0.826911
C	2.188557	-0.092442	1.354428
C	2.678702	-1.036009	-0.800940
C	3.062924	-0.263523	0.286131
H	-3.173184	0.008228	-2.127323
H	-4.090096	2.169595	-1.660126
H	-3.158152	2.310210	-3.130593
H	-0.448956	1.580256	-0.145396
H	-1.351197	1.345273	1.325330
H	-2.768261	4.223272	-1.543487
H	-1.286518	3.359980	-1.882312
H	-1.425830	3.723963	0.548359
H	-3.035133	3.029552	0.601346
H	-3.320200	0.421311	1.403139
H	-4.316929	0.711529	0.003114
H	-0.369264	1.198360	-2.322310
H	-0.834016	-0.493381	-2.468238
H	-1.378936	0.682529	-3.663519
H	-4.786003	-1.519591	0.505551
H	-3.623178	-1.678173	-0.786660
H	-3.018651	-3.267761	0.931606
H	-3.245890	-2.073815	2.211196
H	0.270045	-0.536796	2.162001
H	1.132963	-2.224026	-1.676441
H	3.365157	-1.169056	-1.625218

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	1.717957
Cl2	C21	1.715149
O3	C14	1.426338
O3	C15	1.325706
O4	C15	1.202528
N5	C8	1.452529
N5	C6	1.464283
N5	C11	1.454939
C6	C7	1.537331
C6	H22	1.094451
C6	C12	1.524490
C7	C9	1.525759
C7	H24	1.092998
C7	H23	1.095105
C8	C10	1.527019
C8	H25	1.094566
C8	H26	1.092496
C9	C10	1.524901
C9	H27	1.092187
C9	H28	1.094575
C10	H29	1.092779
C10	H30	1.095578
C11	C13	1.528161
C11	H31	1.094151
C11	H32	1.099685
C12	H33	1.090184
C12	H35	1.090804
C12	H34	1.088264
C13	H37	1.090779
C13	H36	1.094231
C13	C14	1.521400
C14	H38	1.092523
C14	H39	1.090601
C15	C16	1.487194
C16	C17	1.388421
C16	C18	1.390480
C17	H40	1.080022
C17	C19	1.384926
C18	C20	1.381019
C18	H41	1.080949
C19	C21	1.391059
C20	C21	1.387834
C20	H42	1.080905

Total SCF energy

	Value	Units
Total Energy	-1748.06413420	Eh
Nuclear Repulsion	2080.36338004	Eh
Electronic Energy	-3828.42751424	Eh
One Electron Energy	-6533.06166990	Eh
Two Electron Energy	2704.63415566	Eh
Potential Energy	-3491.11728751	Eh
Kinetic Energy	1743.05315331	Eh
Virial Ratio	2.00287483
Dispersion correction	-0.025687598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.65781	46.70861	-0.94920
y	9.18818	-8.86519	0.32299
z	-18.96394	18.97855	0.01460
μ [Debye]			2.54880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0641342	Eh
Final Single Point Energy	-1748.0898218
Nuclear Repulsion	2080.36338004	Eh
Dispersion correction	-0.025687598	Eh

Report data

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