Pyridalyl_CONF38_water

Title:	Pyridalyl_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352005
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF38_water
Cl	-2.553200	1.857990	3.026982
Cl	0.174756	3.604315	-1.267690
Cl	3.381966	-1.436922	-2.845638
Cl	4.319054	0.992213	-1.618246
F	-0.563926	-4.797512	1.165348
F	0.836632	-4.457718	-0.431448
F	1.080933	-3.450267	1.453707
O	-2.203356	3.420514	0.576543
O	-2.910614	0.459223	-1.037098
O	1.802542	-0.199873	1.710280
N	-2.553087	-1.295430	0.398919
C	-4.193349	2.410938	-0.513723
C	-2.968726	3.296613	-0.635868
C	-3.939022	0.955090	-0.177993
C	-1.201639	2.544612	0.802226
C	-1.236584	1.707085	1.920069
C	-0.049996	2.475573	0.022868
C	-2.193942	-0.596790	-0.659334
C	0.871899	0.714977	1.360539
C	-0.233974	0.801497	2.201759
C	0.972146	1.571430	0.272465
C	-1.078195	-0.913339	-1.444162
C	-0.668560	-2.721521	0.063835
C	-0.315620	-1.993475	-1.075211
C	-1.794906	-2.325933	0.759465
C	0.165291	-3.855832	0.556243
C	3.062328	-0.206658	1.056163
C	2.993990	-0.921061	-0.254107
C	3.498237	-0.504872	-1.404866
H	-4.878339	2.804578	0.240382
H	-4.713888	2.489464	-1.472315
H	-3.287770	4.310073	-0.876868
H	-2.341567	2.958159	-1.459655
H	-4.853149	0.373956	-0.322040
H	-3.650289	0.838902	0.863977
H	-0.299193	0.167471	3.075938
H	1.830239	1.578962	-0.382747
H	-0.826730	-0.320204	-2.312443
H	0.546186	-2.259969	-1.672539
H	-2.122712	-2.857828	1.644680
H	3.722173	-0.762952	1.723623
H	3.468515	0.803731	0.971001
H	2.518923	-1.893997	-0.242364

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	C16	1.726704
Cl2	C17	1.729194
Cl3	C29	1.719901
Cl4	C29	1.720621
F5	C26	1.337732
F6	C26	1.337348
F7	C26	1.344740
O8	C15	1.349657
O8	C13	1.439126
O9	C14	1.428835
O9	C18	1.330973
O10	C27	1.419498
O10	C19	1.351061
N11	C25	1.329198
N11	C18	1.317946
C12	C14	1.515549
C12	H30	1.092171
C12	H31	1.093630
C12	C13	1.516259
C13	H32	1.089482
C13	H33	1.089268
C14	H34	1.092746
C14	H35	1.087459
C15	C16	1.397228
C15	C17	1.392281
C16	C20	1.380096
C17	C21	1.387281
C18	C22	1.400375
C19	C20	1.392154
C19	C21	1.388332
C20	H36	1.081865
C21	H37	1.079668
C22	H38	1.081183
C22	C24	1.372712
C23	C25	1.381682
C23	C26	1.491454
C23	C24	1.397155
C24	H39	1.081910
C25	H40	1.083501
C27	H42	1.092303
C27	C28	1.493937
C27	H41	1.091037
C28	H43	1.082789
C28	C29	1.323527

Solvation input


CPCM Dielectric	-0.02535055Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.25944458	Eh
Nuclear Repulsion	3795.61820987	Eh
Electronic Energy	-6910.87765445	Eh
One Electron Energy	-11848.06185896	Eh
Two Electron Energy	4937.18420451	Eh
Potential Energy	-6222.94338902	Eh
Kinetic Energy	3107.68394444	Eh
Virial Ratio	2.00243767
Dispersion correction	-0.032811961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.53969	22.78190	0.24221
y	12.65424	-12.59156	0.06268
z	1.36220	-2.10579	-0.74359
μ [Debye]			1.99416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25944458	Eh
Final Single Point Energy	-3115.29225654
CPCM Dielectric	-0.02535055	Eh
Nuclear Repulsion	3795.61820987	Eh
Dispersion correction	-0.032811961	Eh

Report data

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