piperalin_CONF38_water

Title:	piperalin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435027
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_CONF38_water
Cl	4.614179	-2.963053	1.275570
Cl	5.395141	0.078571	1.305783
O	-0.729645	-0.714362	-1.112267
O	-0.334230	-2.839154	-0.537453
N	-3.615723	1.415247	-0.514159
C	-3.064663	2.723281	-0.156931
C	-3.483956	3.748214	-1.210163
C	-5.066942	1.422962	-0.609767
C	-4.997164	3.809452	-1.380794
C	-5.551953	2.417497	-1.652047
C	-3.136564	0.335501	0.329844
C	-3.399183	3.197954	1.259621
C	-3.055424	-0.999531	-0.403020
C	-2.068522	-1.018490	-1.550953
C	0.010566	-1.681221	-0.608416
C	1.338011	-1.201654	-0.143420
C	2.249523	-2.153415	0.298863
C	1.688044	0.145689	-0.129832
C	3.499734	-1.766038	0.743595
C	2.936509	0.533332	0.322113
C	3.846560	-0.418358	0.756779
H	-1.975488	2.622569	-0.211152
H	-3.025348	3.479094	-2.166254
H	-3.086502	4.729495	-0.938967
H	-5.542838	1.645217	0.359941
H	-5.404751	0.421296	-0.884864
H	-5.255980	4.489112	-2.195564
H	-5.461481	4.220410	-0.479504
H	-6.644560	2.430074	-1.656003
H	-5.236796	2.081872	-2.644825
H	-2.144353	0.596605	0.706195
H	-3.763975	0.200910	1.223531
H	-3.068449	2.480435	2.012563
H	-2.887834	4.139382	1.468090
H	-4.465470	3.367020	1.413155
H	-2.814197	-1.785901	0.316110
H	-4.030663	-1.266176	-0.819868
H	-2.299490	-0.242523	-2.277026
H	-2.083419	-1.977524	-2.070664
H	1.991095	-3.203290	0.295440
H	0.998889	0.909153	-0.460755
H	3.205196	1.580402	0.336464

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	1.719834
Cl2	C21	1.716522
O3	C14	1.441364
O3	C15	1.317799
O4	C15	1.210260
N5	C11	1.451822
N5	C8	1.454385
N5	C6	1.463637
C6	C12	1.530960
C6	C7	1.528264
C6	H22	1.095164
C7	H24	1.092900
C7	H23	1.094010
C7	C9	1.524029
C8	C10	1.520093
C8	H26	1.092304
C8	H25	1.102818
C9	H28	1.093984
C9	H27	1.092142
C9	C10	1.522796
C10	H29	1.092687
C10	H30	1.094338
C11	C13	1.525118
C11	H32	1.100198
C11	H31	1.092839
C12	H34	1.091432
C12	H33	1.091394
C12	H35	1.090470
C13	H37	1.093596
C13	C14	1.513963
C13	H36	1.092573
C14	H39	1.090902
C14	H38	1.087499
C15	C16	1.486040
C16	C17	1.390078
C16	C18	1.392135
C17	H40	1.081219
C17	C19	1.382344
C18	C20	1.383180
C18	H41	1.080427
C19	C21	1.391655
C20	C21	1.386666
C20	H42	1.081089

Solvation input


CPCM Dielectric	-0.01938870Eh
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	-1748.07654184	Eh
Nuclear Repulsion	1903.96660457	Eh
Electronic Energy	-3652.04314641	Eh
One Electron Energy	-6179.87902653	Eh
Two Electron Energy	2527.83588012	Eh
Potential Energy	-3491.09595269	Eh
Kinetic Energy	1743.01941085	Eh
Virial Ratio	2.00290136
Dispersion correction	-0.019977857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.80060	71.46076	-1.33984
y	32.77547	-31.04213	1.73335
z	-11.60475	11.43871	-0.16603
μ [Debye]			5.58457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07654184	Eh
Final Single Point Energy	-1748.0965197
CPCM Dielectric	-0.0193887	Eh
Nuclear Repulsion	1903.96660457	Eh
Dispersion correction	-0.019977857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License