piperalin_CONF138_water

Title:	piperalin_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435080
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_CONF138_water
Cl	3.521183	0.792389	-0.721693
Cl	5.584638	-0.671814	1.136409
O	-0.883842	-1.745074	0.236874
O	-0.530022	-3.355709	1.741919
N	-3.363079	1.385445	-1.179759
C	-2.754438	2.709283	-1.020190
C	-3.278992	3.644773	-2.108384
C	-4.816013	1.425977	-1.113052
C	-4.799964	3.731581	-2.106149
C	-5.400627	2.334638	-2.182913
C	-2.801819	0.404814	-0.267864
C	-2.903579	3.327533	0.372318
C	-2.905129	-1.024601	-0.790290
C	-2.290658	-2.036909	0.148576
C	-0.127123	-2.445831	1.053504
C	1.286940	-1.987611	1.047832
C	1.704884	-0.930094	0.246490
C	2.205194	-2.630684	1.871887
C	3.026483	-0.521149	0.273713
C	3.525749	-2.223076	1.897175
C	3.941459	-1.168255	1.098506
H	-1.681656	2.574670	-1.193185
H	-2.941963	3.280310	-3.083244
H	-2.835534	4.634639	-1.975310
H	-5.175972	1.747206	-0.121618
H	-5.201798	0.414755	-1.256684
H	-5.143307	4.342799	-2.943657
H	-5.147960	4.232401	-1.197857
H	-6.486245	2.371545	-2.067735
H	-5.203222	1.904085	-3.169292
H	-1.747214	0.652007	-0.126036
H	-3.263092	0.450553	0.731858
H	-2.356212	4.270561	0.419301
H	-3.939769	3.540134	0.637588
H	-2.491403	2.680572	1.148256
H	-3.950367	-1.315382	-0.919290
H	-2.436165	-1.102955	-1.774060
H	-2.425489	-3.051910	-0.229328
H	-2.739331	-1.977920	1.143021
H	1.013959	-0.412833	-0.404032
H	1.899505	-3.454611	2.501389
H	4.235985	-2.725855	2.538537

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	1.720739
Cl2	C21	1.716953
O3	C15	1.315511
O3	C14	1.439477
O4	C15	1.210009
N5	C8	1.455029
N5	C11	1.451965
N5	C6	1.465760
C6	C12	1.530867
C6	C7	1.527895
C6	H22	1.094947
C7	H24	1.092794
C7	C9	1.523449
C7	H23	1.093972
C8	C10	1.520540
C8	H26	1.091801
C8	H25	1.102588
C9	C10	1.522543
C9	H27	1.092196
C9	H28	1.094037
C10	H29	1.092334
C10	H30	1.094207
C11	C13	1.525395
C11	H32	1.101957
C11	H31	1.092434
C12	H35	1.091113
C12	H34	1.090531
C12	H33	1.091384
C13	H36	1.092574
C13	H37	1.092644
C13	C14	1.511228
C14	H38	1.091429
C14	H39	1.092569
C15	C16	1.486463
C16	C18	1.391330
C16	C17	1.391103
C17	C19	1.383691
C17	H40	1.080794
C18	C20	1.382262
C18	H41	1.081006
C19	C21	1.391478
C20	C21	1.386843
C20	H42	1.081003

Solvation input


CPCM Dielectric	-0.02129375Eh
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	-1748.07912805	Eh
Nuclear Repulsion	1895.23160014	Eh
Electronic Energy	-3643.31072819	Eh
One Electron Energy	-6162.28881022	Eh
Two Electron Energy	2518.97808203	Eh
Potential Energy	-3491.09422489	Eh
Kinetic Energy	1743.01509684	Eh
Virial Ratio	2.00290533
Dispersion correction	-0.019066158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.57755	65.63546	-0.94209
y	21.57196	-21.17211	0.39985
z	-11.14523	11.16062	0.01540
μ [Debye]			2.60165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07912805	Eh
Final Single Point Energy	-1748.09819421
CPCM Dielectric	-0.02129375	Eh
Nuclear Repulsion	1895.23160014	Eh
Dispersion correction	-0.019066158	Eh

Report data

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