piperalin_CONF21_gas

Title:	piperalin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435231
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_CONF21_gas
Cl	4.405515	0.008788	-1.172000
Cl	4.821543	-0.374229	1.922048
O	-1.378158	-1.979022	0.225372
O	-0.616739	-1.446513	-1.819010
N	-3.053753	0.696345	-0.135476
C	-2.163976	1.836915	0.044805
C	-1.720047	2.344115	-1.327306
C	-4.228511	0.981666	-0.932838
C	-2.907739	2.678126	-2.222269
C	-3.837889	1.476656	-2.317444
C	-3.329883	-0.046552	1.070014
C	-2.732154	2.958788	0.920718
C	-3.656326	-1.515974	0.793761
C	-2.725748	-2.145520	-0.223050
C	-0.453636	-1.573290	-0.635910
C	0.843017	-1.292944	0.041794
C	1.894706	-0.840200	-0.745105
C	1.033601	-1.461890	1.409648
C	3.123430	-0.554312	-0.177204
C	2.261456	-1.178967	1.978436
C	3.309722	-0.723606	1.192194
H	-1.272520	1.451278	0.552309
H	-1.122362	1.562977	-1.804805
H	-1.071126	3.214460	-1.203475
H	-4.898855	1.713077	-0.448226
H	-4.814849	0.065088	-1.035543
H	-2.559525	2.970263	-3.215152
H	-3.454196	3.539616	-1.825856
H	-4.737849	1.723105	-2.885596
H	-3.331078	0.666682	-2.849702
H	-2.437603	-0.004534	1.699481
H	-4.144208	0.388051	1.672746
H	-3.609834	3.435030	0.482561
H	-3.019175	2.591031	1.907057
H	-1.983417	3.737565	1.071764
H	-3.627704	-2.064452	1.738943
H	-4.675890	-1.631337	0.415498
H	-2.853512	-1.686883	-1.201769
H	-2.920039	-3.216455	-0.319862
H	1.751650	-0.710974	-1.809099
H	0.230333	-1.818410	2.037624
H	2.416101	-1.311771	3.039972

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	1.717685
Cl2	C21	1.714746
O3	C15	1.327089
O3	C14	1.429966
O4	C15	1.201000
N5	C8	1.448189
N5	C11	1.442688
N5	C6	1.457774
C6	H22	1.095888
C6	C7	1.528729
C6	C12	1.532530
C7	H24	1.092672
C7	H23	1.093348
C7	C9	1.524183
C8	H25	1.104161
C8	C10	1.521425
C8	H26	1.092912
C9	H28	1.094497
C9	H27	1.091977
C9	C10	1.522422
C10	H29	1.092457
C10	H30	1.093716
C11	H31	1.092775
C11	H32	1.102402
C11	C13	1.530386
C12	H34	1.091096
C12	H33	1.090463
C12	H35	1.090833
C13	H37	1.093573
C13	H36	1.093168
C13	C14	1.515324
C14	H39	1.092714
C14	H38	1.088376
C15	C16	1.489693
C16	C17	1.389330
C16	C18	1.391362
C17	H40	1.081318
C17	C19	1.383476
C18	C20	1.382459
C18	H41	1.080139
C19	C21	1.392342
C20	C21	1.387224
C20	H42	1.080930

Total SCF energy

	Value	Units
Total Energy	-1748.06851245	Eh
Nuclear Repulsion	2004.58299010	Eh
Electronic Energy	-3752.65150255	Eh
One Electron Energy	-6381.32892207	Eh
Two Electron Energy	2628.67741952	Eh
Potential Energy	-3491.11503941	Eh
Kinetic Energy	1743.04652696	Eh
Virial Ratio	2.00288115
Dispersion correction	-0.022754178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.18171	61.03446	-1.14726
y	15.80336	-15.85946	-0.05610
z	-3.81674	4.70166	0.88493
μ [Debye]			3.68556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06851245	Eh
Final Single Point Energy	-1748.09126663
Nuclear Repulsion	2004.5829901	Eh
Dispersion correction	-0.022754178	Eh

Report data

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