piperalin_CONF247_water

Title:	piperalin_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435043
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_CONF247_water
Cl	4.281246	-1.480919	1.833722
Cl	4.738824	1.007634	-0.022238
O	-1.355838	-1.446343	-0.923319
O	-0.740862	-2.734839	0.799761
N	-3.412851	1.012799	-0.873270
C	-2.592189	1.527908	0.228547
C	-1.650398	2.610792	-0.299833
C	-4.176567	2.062127	-1.535277
C	-2.397343	3.740467	-0.994091
C	-3.284186	3.161448	-2.086323
C	-4.299685	-0.071291	-0.491538
C	-3.376853	2.021696	1.447652
C	-3.628100	-1.331756	0.035151
C	-2.679366	-2.010647	-0.938486
C	-0.504669	-1.863051	-0.006041
C	0.793688	-1.142244	-0.060028
C	1.810729	-1.575258	0.783512
C	1.009552	-0.051633	-0.897400
C	3.030491	-0.924166	0.791677
C	2.225423	0.607176	-0.879547
C	3.236687	0.176406	-0.034938
H	-1.962141	0.704366	0.574797
H	-0.950868	2.161670	-1.010630
H	-1.048401	2.992493	0.528065
H	-4.932656	2.508144	-0.868072
H	-4.736238	1.605092	-2.355266
H	-1.691213	4.461303	-1.412123
H	-3.010674	4.290057	-0.273843
H	-3.909430	3.935926	-2.536271
H	-2.660252	2.753969	-2.887608
H	-5.052522	0.246220	0.247013
H	-4.868639	-0.351440	-1.383156
H	-3.957122	1.221938	1.910196
H	-2.683681	2.391295	2.205227
H	-4.065914	2.833788	1.213069
H	-3.138185	-1.163091	0.997565
H	-4.430023	-2.044861	0.242031
H	-3.022356	-1.886255	-1.965058
H	-2.617951	-3.080325	-0.739516
H	1.657426	-2.424215	1.435599
H	0.237362	0.302072	-1.565009
H	2.389371	1.460456	-1.522802

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	1.720529
Cl2	C21	1.716833
O3	C15	1.318914
O3	C14	1.438887
O4	C15	1.210421
N5	C6	1.467251
N5	C11	1.451704
N5	C8	1.456916
C6	C7	1.529311
C6	H22	1.093193
C6	C12	1.531581
C7	H24	1.092479
C7	H23	1.093748
C7	C9	1.521869
C8	H25	1.102617
C8	H26	1.092929
C8	C10	1.519376
C9	H27	1.092234
C9	C10	1.521422
C9	H28	1.094066
C10	H29	1.092337
C10	H30	1.094253
C11	C13	1.522235
C11	H31	1.101378
C11	H32	1.094155
C12	H33	1.090996
C12	H35	1.090563
C12	H34	1.091334
C13	H36	1.093026
C13	H37	1.092885
C13	C14	1.519526
C14	H38	1.089480
C14	H39	1.089758
C15	C16	1.486004
C16	C17	1.390480
C16	C18	1.391841
C17	C19	1.382681
C17	H40	1.081410
C18	H41	1.080318
C18	C20	1.383000
C19	C21	1.391786
C20	H42	1.081084
C20	C21	1.386211

Solvation input


CPCM Dielectric	-0.02158861Eh
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	-1748.07581982	Eh
Nuclear Repulsion	1989.49826947	Eh
Electronic Energy	-3737.57408929	Eh
One Electron Energy	-6351.10909415	Eh
Two Electron Energy	2613.53500486	Eh
Potential Energy	-3491.08688111	Eh
Kinetic Energy	1743.01106129	Eh
Virial Ratio	2.00290575
Dispersion correction	-0.022336549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.49936	60.89010	-1.60925
y	20.17300	-19.16616	1.00684
z	-10.08073	9.12576	-0.95497
μ [Debye]			5.40118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07581982	Eh
Final Single Point Energy	-1748.09815637
CPCM Dielectric	-0.02158861	Eh
Nuclear Repulsion	1989.49826947	Eh
Dispersion correction	-0.022336549	Eh

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