piperalin_CONF95_water

Title:	piperalin_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435012
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_CONF95_water
Cl	4.099377	-2.211413	-2.025242
Cl	6.184843	-1.991590	0.309682
O	-0.287217	-0.547934	0.217262
O	0.067013	-0.274878	2.404841
N	-4.034842	1.534580	-0.493219
C	-5.359052	1.674552	0.118041
C	-5.493735	3.071853	0.722763
C	-3.791739	2.526276	-1.529794
C	-5.241139	4.167613	-0.305450
C	-3.897829	3.941553	-0.984776
C	-3.774846	0.184409	-0.963022
C	-6.535509	1.345778	-0.805336
C	-2.292909	-0.171181	-1.017427
C	-1.673307	-0.185781	0.361221
C	0.467824	-0.551676	1.297121
C	1.877909	-0.922161	1.015293
C	2.286163	-1.350337	-0.243111
C	2.806214	-0.831900	2.047706
C	3.611923	-1.680663	-0.463305
C	4.130439	-1.157637	1.826305
C	4.537839	-1.583257	0.570894
H	-5.393641	0.955905	0.943518
H	-4.775786	3.175354	1.541767
H	-6.487529	3.178062	1.164396
H	-4.480713	2.407896	-2.382506
H	-2.788657	2.374103	-1.933265
H	-5.269035	5.148647	0.173895
H	-6.036659	4.169919	-1.056474
H	-3.751244	4.651508	-1.801825
H	-3.089227	4.113588	-0.268034
H	-4.270709	-0.516068	-0.284583
H	-4.208985	0.000768	-1.957212
H	-6.608880	2.017160	-1.661734
H	-6.473809	0.327056	-1.191052
H	-7.473203	1.422277	-0.252429
H	-2.202627	-1.161240	-1.471166
H	-1.750990	0.522644	-1.664679
H	-2.172646	-0.915957	1.003004
H	-1.741867	0.792071	0.836553
H	1.584351	-1.435702	-1.060734
H	2.504756	-0.500379	3.031393
H	4.849617	-1.079639	2.629797

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	1.720161
Cl2	C21	1.716855
O3	C14	1.439835
O3	C15	1.317648
O4	C15	1.210087
N5	C6	1.465184
N5	C11	1.453023
N5	C8	1.455008
C6	H22	1.095017
C6	C12	1.531264
C6	C7	1.528489
C7	H24	1.092679
C7	H23	1.094043
C7	C9	1.523718
C8	H26	1.091842
C8	H25	1.102641
C8	C10	1.520299
C9	C10	1.522192
C9	H28	1.094027
C9	H27	1.092235
C10	H30	1.094145
C10	H29	1.092288
C11	H32	1.100279
C11	H31	1.093996
C11	C13	1.524973
C12	H34	1.091045
C12	H33	1.090667
C12	H35	1.091251
C13	C14	1.511552
C13	H37	1.092705
C13	H36	1.092816
C14	H38	1.092878
C14	H39	1.089420
C15	C16	1.484933
C16	C17	1.390535
C16	C18	1.391321
C17	C19	1.383922
C17	H40	1.080895
C18	H41	1.080936
C18	C20	1.381555
C19	C21	1.391537
C20	C21	1.386789
C20	H42	1.081157

Solvation input


CPCM Dielectric	-0.02027625Eh
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	-1748.07754723	Eh
Nuclear Repulsion	1854.42137204	Eh
Electronic Energy	-3602.49891927	Eh
One Electron Energy	-6080.89727795	Eh
Two Electron Energy	2478.39835868	Eh
Potential Energy	-3491.09640779	Eh
Kinetic Energy	1743.01886055	Eh
Virial Ratio	2.00290226
Dispersion correction	-0.018754424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-80.24222	79.02673	-1.21549
y	33.91580	-33.72935	0.18645
z	-2.36842	1.66911	-0.69932
μ [Debye]			3.59575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07754723	Eh
Final Single Point Energy	-1748.09630166
CPCM Dielectric	-0.02027625	Eh
Nuclear Repulsion	1854.42137204	Eh
Dispersion correction	-0.018754424	Eh

Report data

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