Pyridalyl_CONF25_water

Title:	Pyridalyl_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352009
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_CONF25_water
Cl	-0.981409	0.963211	-2.374564
Cl	-1.188634	4.328926	1.822102
Cl	4.874194	-0.043424	-2.395048
Cl	2.979226	-2.076925	-1.646489
F	1.155234	-3.721824	0.931815
F	-0.670673	-4.817273	0.657055
F	0.199219	-3.760082	-0.997001
O	-2.051710	3.221981	-0.816542
O	-3.168557	0.705882	1.563047
O	2.056996	0.544304	1.701101
N	-2.624943	-1.004104	0.132443
C	-4.056827	1.760669	-0.505136
C	-3.398234	3.128307	-0.322229
C	-4.327303	0.998709	0.777615
C	-1.077348	2.530962	-0.187466
C	-0.461240	1.444907	-0.801446
C	-0.561785	2.914861	1.052370
C	-2.407952	-0.342868	1.251055
C	1.058523	1.150530	1.021376
C	0.596287	0.755449	-0.225810
C	0.479825	2.244191	1.659147
C	-1.414018	-0.700770	2.170099
C	-0.825245	-2.471709	0.678820
C	-0.623245	-1.785065	1.877384
C	-1.839094	-2.034453	-0.154224
C	-0.034235	-3.683097	0.319783
C	2.772777	-0.517772	1.093805
C	3.647022	-0.036248	-0.019045
C	3.811781	-0.642425	-1.184406
H	-5.039779	1.916647	-0.957246
H	-3.501415	1.151031	-1.216880
H	-3.444974	3.444967	0.722181
H	-3.930802	3.880372	-0.901283
H	-4.875709	0.080597	0.559972
H	-4.949483	1.603600	1.438141
H	1.010508	-0.086892	-0.759660
H	0.854677	2.567791	2.621017
H	-1.282508	-0.140940	3.085408
H	0.143235	-2.087947	2.578491
H	-2.050319	-2.535292	-1.091902
H	2.100699	-1.317702	0.781162
H	3.400983	-0.920679	1.889753
H	4.221827	0.863460	0.168727

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	1.725487
Cl2	C17	1.727717
Cl3	C29	1.718481
Cl4	C29	1.721760
F5	C26	1.338252
F6	C26	1.343563
F7	C26	1.339533
O8	C13	1.437445
O8	C15	1.350046
O9	C14	1.430155
O9	C18	1.332567
O10	C19	1.351475
O10	C27	1.417447
N11	C25	1.327161
N11	C18	1.317426
C12	C14	1.516308
C12	C13	1.528932
C12	H30	1.093127
C12	H31	1.089367
C13	H32	1.092360
C13	H33	1.088363
C14	H35	1.090548
C14	H34	1.091351
C15	C16	1.391429
C15	C17	1.396559
C16	C20	1.387470
C17	C21	1.379467
C18	C22	1.400229
C19	C21	1.392026
C19	C20	1.387524
C20	H36	1.079867
C21	H37	1.081862
C22	H38	1.080970
C22	C24	1.373572
C23	C25	1.383129
C23	C26	1.490659
C23	C24	1.396008
C24	H39	1.082026
C25	H40	1.083834
C27	H42	1.091105
C27	H41	1.090561
C27	C28	1.494859
C28	H43	1.084036
C28	C29	1.323882

Solvation input


CPCM Dielectric	-0.02672598Eh
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	-3115.25614438	Eh
Nuclear Repulsion	3820.20247265	Eh
Electronic Energy	-6935.45861703	Eh
One Electron Energy	-11897.62096337	Eh
Two Electron Energy	4962.16234634	Eh
Potential Energy	-6222.95287799	Eh
Kinetic Energy	3107.69673361	Eh
Virial Ratio	2.00243248
Dispersion correction	-0.033410788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.65138	24.22571	-0.42567
y	15.08335	-15.11853	-0.03518
z	14.01615	-12.41071	1.60545
μ [Debye]			4.22267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25614438	Eh
Final Single Point Energy	-3115.28955517
CPCM Dielectric	-0.02672598	Eh
Nuclear Repulsion	3820.20247265	Eh
Dispersion correction	-0.033410788	Eh

Report data

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