piperalin_CONF104_water

Title:	piperalin_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435086
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_CONF104_water
Cl	4.729162	-1.267645	2.081365
Cl	5.529745	-0.433396	-0.839418
O	-0.962394	-1.755140	-0.514267
O	-0.455502	-2.114511	1.633262
N	-3.950179	1.427126	-0.311996
C	-4.508152	2.216995	-1.414606
C	-5.423865	3.301653	-0.848960
C	-3.194560	2.245379	0.625941
C	-4.702324	4.194785	0.152242
C	-4.054702	3.342414	1.234411
C	-3.169950	0.294972	-0.784012
C	-3.475493	2.804837	-2.381058
C	-3.133102	-0.856529	0.213859
C	-2.355664	-2.051979	-0.297094
C	-0.132449	-1.808464	0.508205
C	1.261937	-1.457873	0.132759
C	2.232855	-1.513312	1.126374
C	1.620117	-1.082183	-1.158698
C	3.546851	-1.198055	0.834177
C	2.935143	-0.769160	-1.450949
C	3.902085	-0.825803	-0.458921
H	-5.132709	1.530982	-1.995997
H	-6.276108	2.825048	-0.355788
H	-5.831098	3.894081	-1.672141
H	-2.305321	2.697683	0.155728
H	-2.815447	1.604279	1.424635
H	-5.401616	4.908289	0.593131
H	-3.936392	4.788312	-0.355212
H	-3.437814	3.956215	1.894979
H	-4.830811	2.889192	1.858524
H	-3.628389	-0.076128	-1.705044
H	-2.144554	0.591714	-1.050759
H	-3.985480	3.310946	-3.202574
H	-2.815496	3.533687	-1.909794
H	-2.847022	2.029855	-2.822350
H	-2.739397	-0.538207	1.181510
H	-4.152224	-1.207236	0.395093
H	-2.721056	-2.356733	-1.277362
H	-2.454107	-2.904044	0.376137
H	1.970005	-1.802668	2.134528
H	0.888971	-1.027409	-1.952088
H	3.211692	-0.478559	-2.454672

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	1.719936
Cl2	C21	1.716985
O3	C15	1.317991
O3	C14	1.440999
O4	C15	1.209868
N5	C11	1.453729
N5	C8	1.456099
N5	C6	1.466621
C6	H22	1.094852
C6	C12	1.531657
C6	C7	1.528060
C7	H23	1.093933
C7	C9	1.523388
C7	H24	1.092903
C8	H26	1.092084
C8	C10	1.521041
C8	H25	1.102917
C9	C10	1.522183
C9	H27	1.092007
C9	H28	1.093817
C10	H29	1.092544
C10	H30	1.094199
C11	C13	1.524158
C11	H31	1.093701
C11	H32	1.100294
C12	H35	1.091014
C12	H33	1.091385
C12	H34	1.090371
C13	H37	1.092909
C13	H36	1.092099
C13	C14	1.514788
C14	H38	1.089638
C14	H39	1.090388
C15	C16	1.485997
C16	C17	1.390333
C16	C18	1.391868
C17	C19	1.382516
C17	H40	1.081292
C18	C20	1.382999
C18	H41	1.080297
C19	C21	1.391713
C20	H42	1.080920
C20	C21	1.386472

Solvation input


CPCM Dielectric	-0.02124354Eh
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	-1748.07806676	Eh
Nuclear Repulsion	1888.87332742	Eh
Electronic Energy	-3636.95139418	Eh
One Electron Energy	-6149.71839438	Eh
Two Electron Energy	2512.76700020	Eh
Potential Energy	-3491.09341889	Eh
Kinetic Energy	1743.01535212	Eh
Virial Ratio	2.00290457
Dispersion correction	-0.019200769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.39125	70.43572	-0.95553
y	28.23329	-27.79798	0.43531
z	-11.68113	9.84956	-1.83156
μ [Debye]			5.36624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07806676	Eh
Final Single Point Energy	-1748.09726753
CPCM Dielectric	-0.02124354	Eh
Nuclear Repulsion	1888.87332742	Eh
Dispersion correction	-0.019200769	Eh

Report data

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