piperalin_CONF172_water

Title:	piperalin_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435066
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_CONF172_water
Cl	4.815910	-1.601166	-1.376152
Cl	5.442024	-0.312066	1.419042
O	-1.032583	-1.635886	0.893126
O	-0.417225	-2.256049	-1.166117
N	-4.006763	1.492043	0.045978
C	-3.714987	1.814372	-1.356231
C	-4.750716	2.811043	-1.877552
C	-4.028119	2.675305	0.894647
C	-4.815522	4.073259	-1.029176
C	-5.051394	3.695748	0.425942
C	-3.115039	0.494068	0.615983
C	-2.287510	2.296477	-1.626814
C	-3.129441	-0.837786	-0.121438
C	-2.417265	-1.939352	0.637280
C	-0.151007	-1.815347	-0.071448
C	1.224878	-1.429349	0.336444
C	2.255940	-1.651411	-0.569465
C	1.507399	-0.860423	1.575104
C	3.555380	-1.311666	-0.241722
C	2.806746	-0.517226	1.900769
C	3.834151	-0.741368	0.996980
H	-3.854128	0.894409	-1.930158
H	-5.734421	2.332118	-1.883054
H	-4.518197	3.053699	-2.917188
H	-3.039470	3.158211	0.962040
H	-4.273808	2.356128	1.910672
H	-5.608952	4.731449	-1.390131
H	-3.882257	4.637193	-1.118674
H	-5.000137	4.575034	1.071963
H	-6.057075	3.279406	0.538022
H	-2.081051	0.863214	0.695506
H	-3.445619	0.317290	1.644250
H	-2.032883	3.208605	-1.085508
H	-1.544910	1.541584	-1.362902
H	-2.164061	2.505212	-2.690769
H	-4.161904	-1.175382	-0.246140
H	-2.710350	-0.747701	-1.125422
H	-2.497564	-2.891793	0.111919
H	-2.850175	-2.065930	1.628841
H	2.051381	-2.093203	-1.535137
H	0.727095	-0.673631	2.298439
H	3.023390	-0.073649	2.862599

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	1.720371
Cl2	C21	1.716884
O3	C15	1.319009
O3	C14	1.440449
O4	C15	1.209707
N5	C11	1.454659
N5	C6	1.468067
N5	C8	1.456298
C6	H22	1.093199
C6	C7	1.529007
C6	C12	1.530794
C7	H24	1.092607
C7	C9	1.522212
C7	H23	1.094109
C8	H26	1.092952
C8	C10	1.519237
C8	H25	1.102346
C9	C10	1.521683
C9	H27	1.092261
C9	H28	1.094082
C10	H29	1.092298
C10	H30	1.094211
C11	C13	1.522443
C11	H32	1.094471
C11	H31	1.100783
C12	H33	1.090791
C12	H35	1.091243
C12	H34	1.091315
C13	H37	1.091667
C13	H36	1.093390
C13	C14	1.515353
C14	H38	1.090686
C14	H39	1.089324
C15	C16	1.486079
C16	C18	1.392039
C16	C17	1.390349
C17	C19	1.382529
C17	H40	1.081456
C18	C20	1.382803
C18	H41	1.080268
C19	C21	1.391882
C20	C21	1.386591
C20	H42	1.081116

Solvation input


CPCM Dielectric	-0.02096220Eh
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	-1748.07799956	Eh
Nuclear Repulsion	1901.94424103	Eh
Electronic Energy	-3650.02224059	Eh
One Electron Energy	-6175.83067117	Eh
Two Electron Energy	2525.80843058	Eh
Potential Energy	-3491.09091966	Eh
Kinetic Energy	1743.01292010	Eh
Virial Ratio	2.00290593
Dispersion correction	-0.019746799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.02172	69.07658	-0.94514
y	28.54119	-27.89993	0.64126
z	-3.40641	4.77855	1.37214
μ [Debye]			4.53785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07799956	Eh
Final Single Point Energy	-1748.09774636
CPCM Dielectric	-0.0209622	Eh
Nuclear Repulsion	1901.94424103	Eh
Dispersion correction	-0.019746799	Eh

Report data

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