piperalin_CONF269_water

Title:	piperalin_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435038
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_CONF269_water
Cl	5.328404	-1.432682	-1.116964
Cl	5.865494	-1.415369	1.973179
O	-0.654882	-1.240195	0.770966
O	0.057616	-1.319751	-1.348478
N	-4.312020	1.551621	-0.999261
C	-4.036325	2.761093	-0.216736
C	-4.392963	3.992663	-1.050274
C	-5.701019	1.466079	-1.425327
C	-5.835272	3.965075	-1.537025
C	-6.104723	2.660920	-2.273304
C	-3.907537	0.318865	-0.347465
C	-4.695329	2.805975	1.164161
C	-2.424457	0.266203	-0.001026
C	-2.032472	-1.151891	0.366441
C	0.279470	-1.299486	-0.159291
C	1.651276	-1.337500	0.411368
C	2.720608	-1.371603	-0.476812
C	1.895004	-1.331559	1.782091
C	4.018979	-1.396886	-0.001692
C	3.193707	-1.357861	2.256804
C	4.258567	-1.389446	1.369308
H	-2.955538	2.795196	-0.055007
H	-3.724111	4.040901	-1.914824
H	-4.201256	4.891496	-0.459307
H	-6.395283	1.372005	-0.574086
H	-5.818799	0.549866	-2.009427
H	-6.031546	4.821516	-2.185700
H	-6.521459	4.056810	-0.689781
H	-7.160971	2.572532	-2.537823
H	-5.541817	2.645353	-3.211386
H	-4.496855	0.103098	0.558152
H	-4.128925	-0.496616	-1.042922
H	-5.784760	2.782518	1.118966
H	-4.376244	1.975251	1.795720
H	-4.411329	3.725104	1.679268
H	-1.841522	0.608915	-0.858359
H	-2.194299	0.926371	0.838404
H	-2.226332	-1.844972	-0.453772
H	-2.593843	-1.495239	1.234579
H	2.547417	-1.376900	-1.544118
H	1.085435	-1.303409	2.496877
H	3.379691	-1.351709	3.321778

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	1.720380
Cl2	C21	1.716842
O3	C14	1.438469
O3	C15	1.319813
O4	C15	1.209874
N5	C11	1.451941
N5	C8	1.455393
N5	C6	1.466689
C6	H22	1.093353
C6	C12	1.530744
C6	C7	1.529294
C7	H24	1.092655
C7	C9	1.522479
C7	H23	1.094137
C8	C10	1.519765
C8	H26	1.092928
C8	H25	1.102481
C9	C10	1.521687
C9	H27	1.092151
C9	H28	1.094116
C10	H29	1.092448
C10	H30	1.094122
C11	H31	1.101814
C11	H32	1.094387
C11	C13	1.523916
C12	H35	1.091233
C12	H33	1.090620
C12	H34	1.091231
C13	C14	1.516468
C13	H36	1.091918
C13	H37	1.092446
C14	H39	1.089352
C14	H38	1.091188
C15	C16	1.486253
C16	C18	1.392236
C16	C17	1.390503
C17	C19	1.382803
C17	H40	1.081279
C18	H41	1.080330
C18	C20	1.382994
C19	C21	1.391797
C20	C21	1.386569
C20	H42	1.081109

Solvation input


CPCM Dielectric	-0.02188163Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07786336	Eh
Nuclear Repulsion	1844.99625700	Eh
Electronic Energy	-3593.07412037	Eh
One Electron Energy	-6062.05500713	Eh
Two Electron Energy	2468.98088676	Eh
Potential Energy	-3491.08510257	Eh
Kinetic Energy	1743.00723921	Eh
Virial Ratio	2.00290912
Dispersion correction	-0.018721356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.87808	82.25062	-1.62747
y	31.86796	-31.64809	0.21987
z	-5.42596	7.24059	1.81463
μ [Debye]			6.22086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07786336	Eh
Final Single Point Energy	-1748.09658472
CPCM Dielectric	-0.02188163	Eh
Nuclear Repulsion	1844.996257	Eh
Dispersion correction	-0.018721356	Eh

Report data

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