piperalin_CONF169_water

Title:	piperalin_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435068
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_CONF169_water
Cl	5.138178	-0.914228	2.287971
Cl	6.045526	-2.080037	-0.483502
O	-0.552014	-1.436760	-0.303635
O	-0.105136	-0.735466	1.773177
N	-4.102309	1.953285	-0.570845
C	-5.297139	2.402218	0.149248
C	-5.507669	3.895323	-0.101123
C	-4.196412	2.186510	-2.004183
C	-5.600571	4.221725	-1.586402
C	-4.388084	3.661589	-2.317005
C	-3.750568	0.576827	-0.268027
C	-6.567810	1.599389	-0.140657
C	-2.260311	0.303295	-0.436174
C	-1.954781	-1.155400	-0.156041
C	0.259080	-1.157266	0.699717
C	1.684581	-1.414584	0.370263
C	2.635057	-1.110178	1.338289
C	2.091389	-1.926287	-0.858751
C	3.978361	-1.310727	1.080895
C	3.434875	-2.132390	-1.113351
C	4.381539	-1.824110	-0.148362
H	-5.077610	2.276493	1.214427
H	-4.671667	4.449986	0.335069
H	-6.407391	4.224508	0.424324
H	-5.011875	1.605014	-2.464875
H	-3.277103	1.837273	-2.478023
H	-5.669992	5.302220	-1.730451
H	-6.514569	3.796498	-2.011532
H	-4.490723	3.789317	-3.397003
H	-3.491409	4.212725	-2.017932
H	-4.017998	0.377182	0.773145
H	-4.325405	-0.141825	-0.873726
H	-6.883696	1.660448	-1.182585
H	-6.443141	0.543372	0.103987
H	-7.390331	1.974467	0.470761
H	-1.932771	0.543806	-1.450366
H	-1.702112	0.946234	0.247228
H	-2.442226	-1.800257	-0.885986
H	-2.296474	-1.456232	0.835935
H	2.332314	-0.711525	2.296837
H	1.375032	-2.169768	-1.629758
H	3.750343	-2.531629	-2.067140

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	1.720296
Cl2	C21	1.716587
O3	C15	1.320116
O3	C14	1.438299
O4	C15	1.209498
N5	C11	1.452604
N5	C8	1.455234
N5	C6	1.465501
C6	H22	1.094809
C6	C7	1.528519
C6	C12	1.530746
C7	C9	1.523556
C7	H24	1.092683
C7	H23	1.093990
C8	H26	1.091613
C8	H25	1.102431
C8	C10	1.520018
C9	H27	1.092263
C9	H28	1.094050
C9	C10	1.522386
C10	H29	1.092357
C10	H30	1.094176
C11	H31	1.093351
C11	H32	1.101712
C11	C13	1.524454
C12	H34	1.091130
C12	H35	1.091355
C12	H33	1.090471
C13	H36	1.092572
C13	C14	1.516448
C13	H37	1.091785
C14	H39	1.091453
C14	H38	1.089157
C15	C16	1.485532
C16	C18	1.392052
C16	C17	1.390375
C17	C19	1.382367
C17	H40	1.081384
C18	C20	1.382843
C18	H41	1.080232
C19	C21	1.391829
C20	H42	1.081030
C20	C21	1.386511

Solvation input


CPCM Dielectric	-0.02152589Eh
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	-1748.07796872	Eh
Nuclear Repulsion	1835.90824603	Eh
Electronic Energy	-3583.98621475	Eh
One Electron Energy	-6043.94948482	Eh
Two Electron Energy	2459.96327007	Eh
Potential Energy	-3491.09538984	Eh
Kinetic Energy	1743.01742112	Eh
Virial Ratio	2.00290333
Dispersion correction	-0.018492801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.04139	83.46095	-1.58044
y	31.09048	-31.62219	-0.53171
z	-16.82601	15.11269	-1.71332
μ [Debye]			6.07695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07796872	Eh
Final Single Point Energy	-1748.09646152
CPCM Dielectric	-0.02152589	Eh
Nuclear Repulsion	1835.90824603	Eh
Dispersion correction	-0.018492801	Eh

Report data

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