Pyridalyl_CONF15_water

Title:	Pyridalyl_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352015
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_CONF15_water
Cl	-2.498893	2.057432	-3.178889
Cl	0.003230	2.752336	1.536793
Cl	5.371966	1.290780	-0.446573
Cl	3.950399	-0.228431	1.544338
F	-0.632949	-4.973827	1.199373
F	0.491253	-4.058719	-0.383969
F	1.137898	-3.844073	1.660073
O	-2.004274	3.380511	-0.633394
O	-3.143247	0.625449	1.192018
O	1.133811	-1.033947	-1.676151
N	-2.518377	-1.291171	0.101589
C	-4.216841	2.481709	0.125810
C	-3.017343	3.375030	0.385109
C	-3.965530	0.985965	0.080627
C	-1.233580	2.286717	-0.818420
C	-1.330937	1.561373	-2.009011
C	-0.261688	1.862590	0.080817
C	-2.381617	-0.464089	1.118352
C	0.410116	0.059481	-1.345261
C	-0.528557	0.474230	-2.285733
C	0.547142	0.760367	-0.155928
C	-1.463775	-0.667327	2.155577
C	-0.765566	-2.635953	0.998943
C	-0.649677	-1.771458	2.088908
C	-1.715820	-2.346325	0.038237
C	0.058499	-3.869657	0.872600
C	2.274794	-1.362674	-0.900378
C	3.358046	-0.348601	-1.081584
C	4.116159	0.161327	-0.123972
H	-4.927306	2.712204	0.924899
H	-4.708613	2.758738	-0.809456
H	-2.582627	3.153778	1.359800
H	-3.360140	4.407951	0.420499
H	-3.493629	0.690728	-0.853803
H	-4.915223	0.447679	0.138114
H	-0.634334	-0.063621	-3.218734
H	1.260904	0.477907	0.604164
H	-1.389451	0.035222	2.973897
H	0.073657	-1.945434	2.874227
H	-1.856847	-2.990077	-0.822050
H	2.617356	-2.320326	-1.293138
H	2.014079	-1.519297	0.148580
H	3.557308	-0.034658	-2.100032

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	1.725923
Cl2	C17	1.726759
Cl3	C29	1.719531
Cl4	C29	1.721234
F5	C26	1.343158
F6	C26	1.342381
F7	C26	1.336365
O8	C15	1.350774
O8	C13	1.436554
O9	C14	1.428745
O9	C18	1.331390
O10	C27	1.418354
O10	C19	1.352334
N11	C25	1.327201
N11	C18	1.317792
C12	C14	1.517382
C12	C13	1.517911
C12	H30	1.093815
C12	H31	1.092386
C13	H32	1.089933
C13	H33	1.088893
C14	H34	1.087665
C14	H35	1.093148
C15	C16	1.397537
C15	C17	1.390354
C16	C20	1.379228
C17	C21	1.387498
C18	C22	1.399848
C19	C21	1.387274
C19	C20	1.391981
C20	H36	1.082111
C21	H37	1.080268
C22	C24	1.373428
C22	H38	1.081086
C23	C24	1.395996
C23	C25	1.381963
C23	C26	1.488983
C24	H39	1.081760
C25	H40	1.083697
C27	H42	1.092161
C27	C28	1.494863
C27	H41	1.090278
C28	H43	1.084206
C28	C29	1.323549

Solvation input


CPCM Dielectric	-0.02555374Eh
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	-3115.25897845	Eh
Nuclear Repulsion	3797.85350166	Eh
Electronic Energy	-6913.11248011	Eh
One Electron Energy	-11852.58038018	Eh
Two Electron Energy	4939.46790007	Eh
Potential Energy	-6222.96589117	Eh
Kinetic Energy	3107.70691272	Eh
Virial Ratio	2.00243011
Dispersion correction	-0.033482221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.50987	27.14839	-0.36147
y	9.48211	-9.73211	-0.25000
z	-1.27717	1.91387	0.63670
μ [Debye]			1.96648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25897845	Eh
Final Single Point Energy	-3115.29246067
CPCM Dielectric	-0.02555374	Eh
Nuclear Repulsion	3797.85350166	Eh
Dispersion correction	-0.033482221	Eh

Report data

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