Pyridalyl_CONF26_octanol

Title:	Pyridalyl_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352033
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_CONF26_octanol
Cl	-1.278276	1.877408	2.942265
Cl	-0.563922	2.860282	-2.301048
Cl	5.406286	1.442706	-1.165533
Cl	3.981302	0.515203	1.151745
F	0.459489	-4.087447	1.211524
F	-1.037074	-5.258087	0.212560
F	0.408153	-4.159160	-0.938002
O	-1.746278	3.304505	0.321580
O	-3.655404	0.345385	0.059633
O	1.647202	-1.033038	0.155247
N	-2.263545	-1.102673	-1.038583
C	-3.958340	2.622046	-0.613562
C	-3.150565	3.133347	0.564943
C	-3.659813	1.209184	-1.078766
C	-0.935642	2.228556	0.281996
C	-0.625640	1.450684	1.400051
C	-0.275657	1.895089	-0.897510
C	-2.886845	-0.739105	0.060624
C	0.844798	0.048947	0.125893
C	0.236808	0.375330	1.333649
C	0.606539	0.830092	-0.997149
C	-2.784873	-1.446324	1.267632
C	-1.271022	-2.917818	0.142927
C	-1.965596	-2.545947	1.299312
C	-1.464665	-2.163275	-0.996390
C	-0.363320	-4.098534	0.153654
C	2.402851	-1.368633	-0.984102
C	3.489875	-0.402177	-1.346608
C	4.182749	0.395043	-0.548318
H	-5.006152	2.695951	-0.307403
H	-3.843915	3.284764	-1.474511
H	-3.321476	2.506752	1.440226
H	-3.500561	4.133253	0.820095
H	-2.709600	1.153229	-1.604662
H	-4.428576	0.876173	-1.781428
H	0.450117	-0.209828	2.218309
H	1.069416	0.625739	-1.952319
H	-3.323767	-1.120656	2.146973
H	-1.858949	-3.102162	2.222246
H	-0.970122	-2.410141	-1.928040
H	1.759553	-1.506408	-1.858731
H	2.843954	-2.343449	-0.765295
H	3.749372	-0.387035	-2.398831

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	1.728135
Cl2	C17	1.727603
Cl3	C29	1.724991
Cl4	C29	1.716168
F5	C26	1.340234
F6	C26	1.342378
F7	C26	1.338118
O8	C13	1.435459
O8	C15	1.347725
O9	C18	1.329211
O9	C14	1.429028
O10	C19	1.347370
O10	C27	1.407745
N11	C25	1.328483
N11	C18	1.314892
C12	H31	1.092484
C12	H30	1.094123
C12	C14	1.517139
C12	C13	1.517499
C13	H33	1.089684
C13	H32	1.089932
C14	H35	1.093447
C14	H34	1.087475
C15	C16	1.396865
C15	C17	1.392126
C16	C20	1.380077
C17	C21	1.386512
C18	C22	1.402649
C19	C20	1.390990
C19	C21	1.388589
C20	H36	1.081912
C21	H37	1.080909
C22	C24	1.371637
C22	H38	1.081530
C23	C25	1.380172
C23	C24	1.399267
C23	C26	1.489338
C24	H39	1.082846
C25	H40	1.083276
C27	H42	1.092115
C27	C28	1.499023
C27	H41	1.094436
C28	H43	1.083855
C28	C29	1.323972

Solvation input


CPCM Dielectric	-0.02465531Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.26885870	Eh
Nuclear Repulsion	3796.34489521	Eh
Electronic Energy	-6911.61375391	Eh
One Electron Energy	-11850.25278439	Eh
Two Electron Energy	4938.63903047	Eh
Potential Energy	-6222.98580391	Eh
Kinetic Energy	3107.71694521	Eh
Virial Ratio	2.00243005
Dispersion correction	-0.032980340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.09458	27.04934	-1.04524
y	7.56140	-8.18532	-0.62392
z	-6.29594	5.58767	-0.70827
μ [Debye]			3.57974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.2688587	Eh
Final Single Point Energy	-3115.30183904
CPCM Dielectric	-0.02465531	Eh
Nuclear Repulsion	3796.34489521	Eh
Dispersion correction	-0.032980340	Eh

Report data

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