piperalin_CONF275_water

Title:	piperalin_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435037
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_CONF275_water
Cl	4.220997	-1.661545	-1.742847
Cl	5.988119	-1.895377	0.840608
O	-0.457227	-0.467601	0.184658
O	-0.326154	-0.326779	2.408631
N	-4.483811	1.301461	-1.242488
C	-4.535720	1.874949	0.103047
C	-5.381917	3.148472	0.084824
C	-3.933978	2.242802	-2.205927
C	-4.877530	4.161922	-0.930789
C	-4.763730	3.511107	-2.299673
C	-3.875757	-0.012538	-1.378299
C	-5.102774	0.909498	1.133493
C	-2.355640	-0.168513	-1.217505
C	-1.862855	-0.147626	0.212490
C	0.188931	-0.524979	1.331547
C	1.626735	-0.863092	1.169887
C	2.192973	-1.080422	-0.081721
C	2.417473	-0.963983	2.310549
C	3.536287	-1.397029	-0.186565
C	3.758225	-1.280664	2.205381
C	4.321763	-1.499503	0.957484
H	-3.527363	2.175403	0.439096
H	-5.376119	3.582654	1.087561
H	-6.420957	2.883787	-0.138419
H	-3.897480	1.751510	-3.181561
H	-2.896711	2.526624	-1.962055
H	-3.892498	4.526952	-0.620993
H	-5.536730	5.032130	-0.964774
H	-5.759498	3.273183	-2.684679
H	-4.299894	4.190745	-3.018234
H	-4.379976	-0.713968	-0.710914
H	-4.112543	-0.357842	-2.387798
H	-4.462236	0.048836	1.321683
H	-5.222742	1.427029	2.086133
H	-6.084612	0.538435	0.833409
H	-2.095999	-1.137770	-1.652299
H	-1.827645	0.585905	-1.805667
H	-2.387584	-0.892117	0.815539
H	-1.990664	0.828759	0.680826
H	1.601734	-1.007764	-0.983550
H	1.993659	-0.796765	3.290710
H	4.369233	-1.359389	3.093697

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	1.720700
Cl2	C21	1.716717
O3	C14	1.441856
O3	C15	1.317637
O4	C15	1.210250
N5	C6	1.463574
N5	C11	1.454224
N5	C8	1.454872
C6	H22	1.104529
C6	C12	1.521665
C6	C7	1.529131
C7	C9	1.520841
C7	H23	1.092716
C7	H24	1.095217
C8	H26	1.102702
C8	C10	1.518511
C8	H25	1.092960
C9	H27	1.095221
C9	C10	1.519985
C9	H28	1.092228
C10	H30	1.092420
C10	H29	1.093797
C11	H32	1.092882
C11	H31	1.091624
C11	C13	1.536535
C12	H33	1.089240
C12	H34	1.090758
C12	H35	1.091670
C13	H37	1.092639
C13	C14	1.512666
C13	H36	1.093581
C14	H38	1.092371
C14	H39	1.090413
C15	C16	1.485845
C16	C18	1.391602
C16	C17	1.390820
C17	C19	1.384097
C17	H40	1.080804
C18	C20	1.381652
C18	H41	1.080877
C19	C21	1.391518
C20	C21	1.386619
C20	H42	1.081034

Solvation input


CPCM Dielectric	-0.02145139Eh
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	-1748.07753193	Eh
Nuclear Repulsion	1871.90243469	Eh
Electronic Energy	-3619.97996661	Eh
One Electron Energy	-6115.42811318	Eh
Two Electron Energy	2495.44814657	Eh
Potential Energy	-3491.08785780	Eh
Kinetic Energy	1743.01032587	Eh
Virial Ratio	2.00290716
Dispersion correction	-0.019321822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.64052	75.20746	-0.43307
y	30.10962	-29.86896	0.24066
z	-4.82529	4.46987	-0.35543
μ [Debye]			1.54985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07753193	Eh
Final Single Point Energy	-1748.09685375
CPCM Dielectric	-0.02145139	Eh
Nuclear Repulsion	1871.90243469	Eh
Dispersion correction	-0.019321822	Eh

Report data

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