piperalin_CONF22_water

Title:	piperalin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435049
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_CONF22_water
Cl	4.274264	0.533922	-0.847210
Cl	4.810348	-0.410012	2.099199
O	-1.326513	-2.057095	0.239038
O	-0.586350	-1.332245	-1.749731
N	-3.101205	0.699665	-0.268349
C	-2.154573	1.810688	-0.199550
C	-1.921789	2.360246	-1.606724
C	-4.379994	1.060549	-0.852892
C	-3.224308	2.766297	-2.285296
C	-4.210718	1.606774	-2.262410
C	-3.238229	-0.024845	0.978050
C	-2.535770	2.918065	0.787749
C	-3.598498	-1.495516	0.782714
C	-2.691585	-2.220347	-0.188352
C	-0.418597	-1.554627	-0.572381
C	0.869983	-1.292928	0.122573
C	1.858544	-0.609101	-0.576385
C	1.109630	-1.700200	1.432086
C	3.070665	-0.329015	0.028396
C	2.326454	-1.431453	2.031628
C	3.308785	-0.743519	1.335695
H	-1.206504	1.383703	0.146603
H	-1.427771	1.589155	-2.206206
H	-1.232239	3.206869	-1.554713
H	-4.924822	1.795655	-0.236418
H	-5.013056	0.170752	-0.886690
H	-3.030522	3.082885	-3.312133
H	-3.661149	3.629890	-1.775698
H	-5.184299	1.917906	-2.647827
H	-3.851773	0.807118	-2.917243
H	-2.287449	0.034595	1.513463
H	-3.984629	0.426609	1.650094
H	-2.670166	2.526249	1.797440
H	-1.742913	3.666366	0.835930
H	-3.455223	3.435513	0.512073
H	-3.582206	-1.987649	1.758467
H	-4.618572	-1.605979	0.405945
H	-2.822042	-1.847821	-1.201565
H	-2.898383	-3.291040	-0.192266
H	1.685959	-0.283297	-1.593007
H	0.361955	-2.234743	1.999254
H	2.512723	-1.754673	3.046283

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	1.720464
Cl2	C21	1.717224
O3	C15	1.317265
O3	C14	1.439700
O4	C15	1.209854
N5	C11	1.448172
N5	C8	1.451630
N5	C6	1.461238
C6	H22	1.095889
C6	C7	1.528509
C6	C12	1.531781
C7	H24	1.093140
C7	H23	1.094538
C7	C9	1.523776
C8	H25	1.103294
C8	C10	1.521104
C8	H26	1.092542
C9	H28	1.093761
C9	H27	1.091868
C9	C10	1.522505
C10	H30	1.094120
C10	H29	1.092341
C11	H31	1.092787
C11	H32	1.101166
C11	C13	1.526703
C12	H33	1.091356
C12	H35	1.090479
C12	H34	1.091283
C13	H37	1.093027
C13	H36	1.092957
C13	C14	1.513552
C14	H39	1.090488
C14	H38	1.087380
C15	C16	1.487241
C16	C17	1.390473
C16	C18	1.392166
C17	C19	1.383273
C17	H40	1.081413
C18	C20	1.382872
C18	H41	1.080016
C19	C21	1.391957
C20	C21	1.386561
C20	H42	1.081061

Solvation input


CPCM Dielectric	-0.02160446Eh
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	-1748.07416814	Eh
Nuclear Repulsion	1997.04728559	Eh
Electronic Energy	-3745.12145373	Eh
One Electron Energy	-6366.77358558	Eh
Two Electron Energy	2621.65213185	Eh
Potential Energy	-3491.08924975	Eh
Kinetic Energy	1743.01508161	Eh
Virial Ratio	2.00290249
Dispersion correction	-0.022409888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.22259	60.65183	-1.57075
y	14.15701	-14.53498	-0.37797
z	-6.21092	7.80989	1.59897
μ [Debye]			5.77767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07416814	Eh
Final Single Point Energy	-1748.09657803
CPCM Dielectric	-0.02160446	Eh
Nuclear Repulsion	1997.04728559	Eh
Dispersion correction	-0.022409888	Eh

Report data

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