piperalin_CONF107_water

Title:	piperalin_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435085
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_CONF107_water
Cl	5.498724	-0.833385	1.776231
Cl	5.766742	-2.640437	-0.775264
O	-0.544046	-0.800790	0.094618
O	0.308594	0.117119	1.941511
N	-4.185776	1.415048	-0.568741
C	-5.318606	1.969890	0.175690
C	-5.190347	3.492027	0.238887
C	-4.088083	1.946239	-1.919721
C	-5.074204	4.115984	-1.146127
C	-3.937343	3.458633	-1.915241
C	-4.161135	-0.037800	-0.555190
C	-6.696594	1.541347	-0.336077
C	-2.767143	-0.625818	-0.752185
C	-1.847863	-0.269670	0.393609
C	0.441466	-0.524932	0.924507
C	1.743663	-1.080011	0.475599
C	2.872256	-0.765695	1.223642
C	1.866721	-1.882608	-0.654850
C	4.112719	-1.242146	0.842990
C	3.106930	-2.364339	-1.031151
C	4.232439	-2.044378	-0.287654
H	-5.227549	1.591549	1.199126
H	-4.302027	3.749416	0.823002
H	-6.047542	3.902306	0.777788
H	-4.956936	1.665839	-2.537791
H	-3.218752	1.503103	-2.408970
H	-4.909947	5.192392	-1.062416
H	-6.010488	3.989569	-1.697202
H	-3.903893	3.818706	-2.945740
H	-2.980520	3.724271	-1.456375
H	-4.546662	-0.379025	0.410089
H	-4.826907	-0.470242	-1.316924
H	-7.476317	1.957607	0.303645
H	-6.896938	1.877098	-1.353776
H	-6.812994	0.456935	-0.318618
H	-2.865668	-1.711768	-0.823286
H	-2.335209	-0.286821	-1.696933
H	-2.210332	-0.700747	1.330089
H	-1.775621	0.809953	0.519367
H	2.789706	-0.141654	2.102795
H	1.006204	-2.145379	-1.252716
H	3.201390	-2.989611	-1.907815

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	1.720184
Cl2	C21	1.716722
O3	C15	1.317591
O3	C14	1.439244
O4	C15	1.210034
N5	C8	1.454941
N5	C11	1.453120
N5	C6	1.464695
C6	C7	1.528838
C6	H22	1.094922
C6	C12	1.531145
C7	H23	1.093870
C7	H24	1.092486
C7	C9	1.523508
C8	C10	1.519894
C8	H26	1.091545
C8	H25	1.102515
C9	H27	1.092082
C9	H28	1.093751
C9	C10	1.521874
C10	H30	1.093907
C10	H29	1.092108
C11	H31	1.093997
C11	H32	1.100226
C11	C13	1.525708
C12	H35	1.090781
C12	H34	1.090219
C12	H33	1.091093
C13	C14	1.511543
C13	H37	1.092719
C13	H36	1.092726
C14	H39	1.089321
C14	H38	1.092797
C15	C16	1.485041
C16	C18	1.391841
C16	C17	1.389995
C17	H40	1.081273
C17	C19	1.382263
C18	C20	1.382673
C18	H41	1.080269
C19	C21	1.391497
C20	H42	1.080938
C20	C21	1.386338

Solvation input


CPCM Dielectric	-0.02071431Eh
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	-1748.07741370	Eh
Nuclear Repulsion	1848.65335465	Eh
Electronic Energy	-3596.73076835	Eh
One Electron Energy	-6069.39386203	Eh
Two Electron Energy	2472.66309368	Eh
Potential Energy	-3491.10587574	Eh
Kinetic Energy	1743.02846204	Eh
Virial Ratio	2.00289665
Dispersion correction	-0.018751886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.55244	83.62221	-1.93023
y	29.55362	-30.12673	-0.57312
z	-13.53512	11.98289	-1.55223
μ [Debye]			6.46221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0774137	Eh
Final Single Point Energy	-1748.09616559
CPCM Dielectric	-0.02071431	Eh
Nuclear Repulsion	1848.65335465	Eh
Dispersion correction	-0.018751886	Eh

Report data

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