piperalin_CONF146_water

Title:	piperalin_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435078
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_CONF146_water
Cl	3.473726	1.015377	-0.387645
Cl	5.631262	-0.757592	1.046144
O	-0.881260	-1.680975	0.327056
O	-0.472401	-3.477149	1.590570
N	-3.380606	1.398340	-1.197193
C	-2.819983	2.744379	-1.050885
C	-3.324900	3.630610	-2.188787
C	-4.835575	1.398992	-1.179135
C	-4.846830	3.673282	-2.250582
C	-5.408222	2.258159	-2.295790
C	-2.819644	0.454777	-0.246408
C	-3.051831	3.397538	0.314031
C	-2.902091	-0.990813	-0.727592
C	-2.285395	-1.978465	0.236334
C	-0.094284	-2.483083	1.014016
C	1.320668	-2.029022	1.005274
C	1.699857	-0.845848	0.379485
C	2.280659	-2.810819	1.640217
C	3.025831	-0.451935	0.391320
C	3.605656	-2.418044	1.649038
C	3.982916	-1.237675	1.025990
H	-1.736904	2.640048	-1.172992
H	-2.936704	3.246855	-3.136860
H	-2.915901	4.636840	-2.069438
H	-5.237348	1.737741	-0.210146
H	-5.189735	0.374455	-1.306149
H	-5.170947	4.239993	-3.126435
H	-5.245539	4.201131	-1.379345
H	-6.497211	2.270870	-2.213518
H	-5.170663	1.800227	-3.260470
H	-1.769501	0.719207	-0.100650
H	-3.293519	0.525828	0.745851
H	-4.105083	3.587692	0.523499
H	-2.660226	2.784711	1.127354
H	-2.534030	4.357141	0.358175
H	-3.942989	-1.296616	-0.855281
H	-2.425983	-1.090269	-1.706098
H	-2.420846	-3.000162	-0.122315
H	-2.736001	-1.900968	1.229054
H	0.973562	-0.219485	-0.118788
H	2.001948	-3.733376	2.130169
H	4.350404	-3.027817	2.141391

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	1.720582
Cl2	C21	1.716954
O3	C15	1.317051
O3	C14	1.438168
O4	C15	1.209774
N5	C8	1.455081
N5	C11	1.452233
N5	C6	1.465444
C6	C12	1.530806
C6	C7	1.528125
C6	H22	1.094922
C7	H24	1.092714
C7	C9	1.523782
C7	H23	1.093986
C8	C10	1.520859
C8	H26	1.091438
C8	H25	1.102321
C9	C10	1.523082
C9	H27	1.092397
C9	H28	1.093914
C10	H29	1.092166
C10	H30	1.093958
C11	C13	1.525800
C11	H32	1.101900
C11	H31	1.092689
C12	H34	1.091057
C12	H33	1.090585
C12	H35	1.091286
C13	H36	1.092377
C13	H37	1.092723
C13	C14	1.511596
C14	H38	1.091257
C14	H39	1.092952
C15	C16	1.486047
C16	C18	1.391381
C16	C17	1.391149
C17	C19	1.383298
C17	H40	1.080792
C18	C20	1.382016
C18	H41	1.081131
C19	C21	1.391476
C20	C21	1.387006
C20	H42	1.081149

Solvation input


CPCM Dielectric	-0.02129059Eh
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	-1748.07899907	Eh
Nuclear Repulsion	1891.56314616	Eh
Electronic Energy	-3639.64214523	Eh
One Electron Energy	-6154.95170991	Eh
Two Electron Energy	2515.30956468	Eh
Potential Energy	-3491.09198093	Eh
Kinetic Energy	1743.01298187	Eh
Virial Ratio	2.00290647
Dispersion correction	-0.019010085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.13053	66.16928	-0.96125
y	21.18105	-20.77181	0.40924
z	-12.46663	12.48601	0.01938
μ [Debye]			2.65598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07899907	Eh
Final Single Point Energy	-1748.09800915
CPCM Dielectric	-0.02129059	Eh
Nuclear Repulsion	1891.56314616	Eh
Dispersion correction	-0.019010085	Eh

Report data

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