piperalin_CONF91_water

Title:	piperalin_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435013
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_CONF91_water
Cl	4.101099	-1.936250	-2.003740
Cl	6.116424	-2.005014	0.401126
O	-0.387778	-0.723558	0.308415
O	-0.061885	-0.529842	2.509027
N	-3.989730	1.519001	-0.543075
C	-5.276534	1.807670	0.094532
C	-5.295318	3.261391	0.566346
C	-3.712993	2.394659	-1.671431
C	-5.001444	4.237732	-0.565938
C	-3.698198	3.855919	-1.253908
C	-3.839356	0.118066	-0.898930
C	-6.507280	1.475610	-0.753939
C	-2.386920	-0.346423	-0.938391
C	-1.771861	-0.351859	0.442387
C	0.356425	-0.752478	1.395422
C	1.775895	-1.085993	1.113430
C	2.226280	-1.336940	-0.178125
C	2.671840	-1.132227	2.176884
C	3.561450	-1.625431	-0.399742
C	4.005685	-1.415346	1.954420
C	4.455744	-1.659775	0.665617
H	-5.325699	1.173514	0.985789
H	-4.545819	3.388847	1.353018
H	-6.264613	3.478820	1.021368
H	-4.437870	2.254473	-2.490666
H	-2.738425	2.131959	-2.087684
H	-4.948169	5.257813	-0.179173
H	-5.817287	4.227292	-1.294852
H	-3.526033	4.478718	-2.134610
H	-2.858074	4.029828	-0.574985
H	-4.374555	-0.485660	-0.160112
H	-4.302902	-0.112929	-1.869376
H	-6.572376	2.072285	-1.664509
H	-6.523289	0.425089	-1.047856
H	-7.415846	1.660651	-0.178560
H	-2.362860	-1.356214	-1.355046
H	-1.799439	0.285565	-1.608946
H	-2.281218	-1.069551	1.089812
H	-1.833585	0.632679	0.905679
H	1.551389	-1.309105	-1.021859
H	2.336903	-0.940924	3.186661
H	4.699723	-1.445292	2.782759

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	1.720651
Cl2	C21	1.716684
O3	C14	1.439373
O3	C15	1.317672
O4	C15	1.210234
N5	C6	1.464833
N5	C11	1.453225
N5	C8	1.454836
C6	H22	1.094948
C6	C12	1.531307
C6	C7	1.528485
C7	C9	1.523703
C7	H24	1.092636
C7	H23	1.094005
C8	H26	1.091815
C8	H25	1.102835
C8	C10	1.519811
C9	H27	1.092241
C9	C10	1.522345
C9	H28	1.094086
C10	H29	1.092317
C10	H30	1.094070
C11	H32	1.100000
C11	H31	1.093972
C11	C13	1.525411
C12	H33	1.090594
C12	H34	1.090980
C12	H35	1.091235
C13	C14	1.511580
C13	H37	1.092789
C13	H36	1.092638
C14	H39	1.089846
C14	H38	1.092559
C15	C16	1.485142
C16	C18	1.391327
C16	C17	1.390660
C17	C19	1.383843
C17	H40	1.080805
C18	C20	1.381589
C18	H41	1.080939
C19	C21	1.391377
C20	C21	1.386835
C20	H42	1.081079

Solvation input


CPCM Dielectric	-0.02017563Eh
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	-1748.07744110	Eh
Nuclear Repulsion	1856.91797898	Eh
Electronic Energy	-3604.99542009	Eh
One Electron Energy	-6085.87993240	Eh
Two Electron Energy	2480.88451231	Eh
Potential Energy	-3491.09579220	Eh
Kinetic Energy	1743.01835110	Eh
Virial Ratio	2.00290249
Dispersion correction	-0.018745178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.19999	77.97164	-1.22834
y	33.31541	-33.16697	0.14844
z	-3.51657	2.83711	-0.67946
μ [Debye]			3.58792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0774411	Eh
Final Single Point Energy	-1748.09618628
CPCM Dielectric	-0.02017563	Eh
Nuclear Repulsion	1856.91797898	Eh
Dispersion correction	-0.018745178	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License