piperalin_CONF24_water

Title:	piperalin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435045
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_CONF24_water
Cl	3.645852	-0.034533	2.355903
Cl	4.493838	0.693540	-0.577112
O	-1.472354	-2.184774	-0.558996
O	-1.090533	-2.254035	1.641889
N	-2.737785	0.577535	-0.876060
C	-2.531356	1.292134	0.385715
C	-1.188265	2.023337	0.339706
C	-2.726524	1.465290	-2.026331
C	-1.082091	2.958958	-0.857504
C	-1.400821	2.201740	-2.139102
C	-3.888048	-0.308891	-0.886118
C	-3.665449	2.242386	0.786452
C	-3.785256	-1.515031	0.041462
C	-2.837725	-2.610292	-0.410232
C	-0.738680	-1.986737	0.514489
C	0.580608	-1.378806	0.197703
C	1.419639	-1.060788	1.259237
C	0.966042	-1.062749	-1.102366
C	2.626834	-0.427774	1.026513
C	2.173488	-0.430303	-1.334820
C	3.005114	-0.106287	-0.273544
H	-2.454607	0.539744	1.175655
H	-0.382757	1.284359	0.292492
H	-1.049182	2.574516	1.273060
H	-3.552113	2.196063	-2.009063
H	-2.880433	0.860557	-2.923438
H	-0.080838	3.392616	-0.907991
H	-1.775306	3.797787	-0.744600
H	-1.437078	2.881307	-2.993716
H	-0.605998	1.477345	-2.344030
H	-4.826078	0.218992	-0.655052
H	-4.008930	-0.678627	-1.908671
H	-4.621567	1.725009	0.876995
H	-3.449955	2.683815	1.760814
H	-3.802882	3.063822	0.082409
H	-3.579397	-1.215114	1.070123
H	-4.770962	-1.987809	0.071537
H	-3.114507	-2.956498	-1.405225
H	-2.887644	-3.466205	0.265206
H	1.131875	-1.294557	2.275166
H	0.333024	-1.292903	-1.946938
H	2.467554	-0.180666	-2.344782

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	1.720556
Cl2	C21	1.717025
O3	C14	1.437858
O3	C15	1.315244
O4	C15	1.210900
N5	C8	1.453052
N5	C6	1.464698
N5	C11	1.452225
C6	H22	1.093612
C6	C12	1.532885
C6	C7	1.529924
C7	H23	1.094148
C7	H24	1.092837
C7	C9	1.523145
C8	H25	1.102690
C8	H26	1.092790
C8	C10	1.520712
C9	C10	1.522321
C9	H27	1.092298
C9	H28	1.094042
C10	H29	1.092470
C10	H30	1.094754
C11	H31	1.100887
C11	H32	1.094044
C11	C13	1.525039
C12	H35	1.090560
C12	H34	1.091182
C12	H33	1.090889
C13	C14	1.517049
C13	H36	1.091087
C13	H37	1.093636
C14	H39	1.091465
C14	H38	1.089256
C15	C16	1.486760
C16	C18	1.392347
C16	C17	1.389951
C17	C19	1.382818
C17	H40	1.081466
C18	C20	1.382732
C18	H41	1.080271
C19	C21	1.391617
C20	C21	1.386685
C20	H42	1.081118

Solvation input


CPCM Dielectric	-0.02087674Eh
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	-1748.07330496	Eh
Nuclear Repulsion	2056.30666230	Eh
Electronic Energy	-3804.37996725	Eh
One Electron Energy	-6485.27389967	Eh
Two Electron Energy	2680.89393242	Eh
Potential Energy	-3491.08494127	Eh
Kinetic Energy	1743.01163631	Eh
Virial Ratio	2.00290398
Dispersion correction	-0.024528692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.85799	52.37941	-1.47858
y	12.36418	-12.24811	0.11607
z	-12.89881	11.28771	-1.61110
μ [Debye]			5.56609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07330496	Eh
Final Single Point Energy	-1748.09783365
CPCM Dielectric	-0.02087674	Eh
Nuclear Repulsion	2056.3066623	Eh
Dispersion correction	-0.024528692	Eh

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