piperalin_CONF170_gas

Title:	piperalin_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435241
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_CONF170_gas
Cl	4.852594	-2.944767	1.497880
Cl	5.565857	0.031610	0.781961
O	-0.802171	-1.204097	-0.591429
O	-0.258609	-3.215263	0.216539
N	-3.777824	1.824187	-0.824522
C	-3.348553	3.111038	-0.289333
C	-4.014030	4.232812	-1.086782
C	-5.213758	1.632094	-0.805077
C	-5.531596	4.098546	-1.112716
C	-5.918596	2.712992	-1.610746
C	-3.034822	0.695361	-0.313055
C	-3.552152	3.281262	1.220584
C	-2.931529	-0.435766	-1.332090
C	-2.150211	-1.626420	-0.824308
C	0.038697	-2.086972	-0.068767
C	1.400119	-1.518721	0.123681
C	2.376566	-2.355115	0.648949
C	1.722363	-0.204181	-0.198550
C	3.662844	-1.888895	0.853146
C	3.006537	0.263889	0.007511
C	3.980940	-0.571851	0.533250
H	-2.271052	3.175510	-0.477740
H	-3.636097	4.195975	-2.112295
H	-3.717649	5.200112	-0.673851
H	-5.622553	1.608679	0.220494
H	-5.445103	0.657002	-1.239084
H	-5.967571	4.871881	-1.748775
H	-5.944704	4.259660	-0.112176
H	-6.999483	2.566326	-1.554584
H	-5.634285	2.608952	-2.661663
H	-2.025750	1.036966	-0.071169
H	-3.453898	0.298196	0.628049
H	-3.148435	4.238900	1.552230
H	-4.602214	3.254032	1.513620
H	-3.036448	2.502188	1.784180
H	-3.926720	-0.801569	-1.598189
H	-2.488300	-0.052885	-2.254044
H	-2.156725	-2.440200	-1.553197
H	-2.580334	-2.015567	0.102734
H	2.131353	-3.377964	0.899855
H	0.978788	0.461821	-0.611469
H	3.262380	1.284483	-0.240188

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	1.716407
Cl2	C21	1.714055
O3	C14	1.431713
O3	C15	1.326538
O4	C15	1.201179
N5	C8	1.448856
N5	C11	1.444956
N5	C6	1.458316
C6	C12	1.533062
C6	C7	1.528778
C6	H22	1.095747
C7	H24	1.092714
C7	H23	1.093557
C7	C9	1.523715
C8	C10	1.521263
C8	H25	1.104290
C8	H26	1.092102
C9	C10	1.522354
C9	H27	1.092105
C9	H28	1.094393
C10	H30	1.093656
C10	H29	1.092237
C11	C13	1.525959
C11	H32	1.104102
C11	H31	1.092442
C12	H33	1.090893
C12	H34	1.090524
C12	H35	1.091122
C13	H37	1.092268
C13	C14	1.511938
C13	H36	1.093172
C14	H39	1.093548
C14	H38	1.092501
C15	C16	1.487755
C16	C17	1.388852
C16	C18	1.391291
C17	C19	1.383318
C17	H40	1.081343
C18	C20	1.382264
C18	H41	1.080261
C19	C21	1.392165
C20	C21	1.387200
C20	H42	1.080936

Total SCF energy

	Value	Units
Total Energy	-1748.06958245	Eh
Nuclear Repulsion	1864.57812540	Eh
Electronic Energy	-3612.64770786	Eh
One Electron Energy	-6100.82396964	Eh
Two Electron Energy	2488.17626179	Eh
Potential Energy	-3491.12615941	Eh
Kinetic Energy	1743.05657696	Eh
Virial Ratio	2.00287599
Dispersion correction	-0.018881129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.12248	75.09898	-1.02350
y	35.44063	-34.37169	1.06895
z	-12.74405	12.38062	-0.36344
μ [Debye]			3.87346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06958245	Eh
Final Single Point Energy	-1748.08846358
Nuclear Repulsion	1864.5781254	Eh
Dispersion correction	-0.018881129	Eh

Report data

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