Pyridalyl_CONF16_water

Title:	Pyridalyl_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352014
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_CONF16_water
Cl	-2.157636	1.447616	3.020420
Cl	0.076133	3.125644	-1.574767
Cl	5.782392	1.454391	-0.023061
Cl	4.365851	0.230072	-2.210408
F	0.496147	-3.520005	-1.215892
F	0.337533	-3.928106	0.892965
F	-0.933949	-4.952280	-0.495171
O	-1.829319	3.241566	0.632981
O	-4.225354	0.193738	0.147749
O	1.576457	-1.082877	0.900813
N	-2.553942	-0.831478	-1.050719
C	-3.369807	2.185575	-1.021132
C	-3.199248	2.987542	0.269322
C	-4.447162	1.122572	-0.918222
C	-0.999080	2.177023	0.694178
C	-1.030201	1.242288	1.730180
C	-0.025081	1.988156	-0.281246
C	-3.280664	-0.739702	0.043364
C	0.790524	0.007165	0.778691
C	-0.158095	0.174728	1.783458
C	0.870563	0.929091	-0.257157
C	-3.132826	-1.604881	1.136892
C	-1.393545	-2.683894	-0.096711
C	-2.180339	-2.588074	1.055104
C	-1.621129	-1.777752	-1.112552
C	-0.374240	-3.760896	-0.229398
C	2.691996	-1.244374	0.041701
C	3.768719	-0.260310	0.370121
C	4.526799	0.382743	-0.503778
H	-3.645022	2.846531	-1.845083
H	-2.438980	1.707611	-1.321843
H	-3.708843	2.502526	1.103387
H	-3.636146	3.979344	0.168148
H	-4.552413	0.596258	-1.868205
H	-5.410946	1.572788	-0.681062
H	-0.206713	-0.531876	2.601136
H	1.591130	0.842345	-1.057492
H	-3.754021	-1.494889	2.014552
H	-2.049205	-3.272484	1.883411
H	-1.044562	-1.801838	-2.028781
H	2.396922	-1.216297	-1.009687
H	3.057288	-2.252008	0.244976
H	3.965061	-0.096682	1.423902

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	1.725685
Cl2	C17	1.725491
Cl3	C29	1.719312
Cl4	C29	1.720988
F5	C26	1.337450
F6	C26	1.339507
F7	C26	1.342872
O8	C13	1.439959
O8	C15	1.351404
O9	C18	1.332158
O9	C14	1.431162
O10	C27	1.417244
O10	C19	1.349369
N11	C25	1.330187
N11	C18	1.316649
C12	H30	1.091559
C12	H31	1.088722
C12	C14	1.516990
C12	C13	1.528893
C13	H33	1.088479
C13	H32	1.091143
C14	H34	1.091124
C14	H35	1.089871
C15	C16	1.395707
C15	C17	1.391329
C16	C20	1.379526
C17	C21	1.387219
C18	C22	1.402210
C19	C21	1.389005
C19	C20	1.391945
C20	H36	1.081781
C21	H37	1.080406
C22	C24	1.371346
C22	H38	1.080865
C23	C25	1.380152
C23	C24	1.398179
C23	C26	1.488799
C24	H39	1.082454
C25	H40	1.082814
C27	H42	1.090910
C27	H41	1.092371
C27	C28	1.495184
C28	H43	1.084333
C28	C29	1.323594

Solvation input


CPCM Dielectric	-0.02599092Eh
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	-3115.25765102	Eh
Nuclear Repulsion	3753.30147647	Eh
Electronic Energy	-6868.55912749	Eh
One Electron Energy	-11763.90705287	Eh
Two Electron Energy	4895.34792538	Eh
Potential Energy	-6222.95777777	Eh
Kinetic Energy	3107.70012675	Eh
Virial Ratio	2.00243187
Dispersion correction	-0.032133183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.11283	28.25914	-0.85370
y	6.31221	-7.04338	-0.73117
z	1.38061	-1.30023	0.08038
μ [Debye]			2.86432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25765102	Eh
Final Single Point Energy	-3115.2897842
CPCM Dielectric	-0.02599092	Eh
Nuclear Repulsion	3753.30147647	Eh
Dispersion correction	-0.032133183	Eh

Report data

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