Pyridalyl_CONF23_octanol

Title:	Pyridalyl_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352035
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_CONF23_octanol
Cl	0.004273	3.202656	1.112949
Cl	-2.390340	1.138740	-3.241573
Cl	5.684690	1.477117	-0.153618
Cl	4.228624	0.283450	2.025788
F	-0.407761	-3.854396	-1.229284
F	0.769419	-3.999310	0.569154
F	-1.151417	-4.958818	0.454080
O	-2.071047	3.054648	-1.043918
O	-2.999679	0.749997	1.862836
O	1.513904	-1.127948	-1.117567
N	-2.906897	-1.037606	0.428999
C	-4.029350	1.841948	-0.088456
C	-3.099264	3.057514	-0.040341
C	-4.223634	1.177291	1.260475
C	-1.178621	2.044094	-1.013774
C	-0.159190	1.956353	-0.071829
C	-1.201354	1.048850	-1.994571
C	-2.405125	-0.362560	1.443249
C	0.692483	-0.062192	-1.036856
C	0.769663	0.925935	-0.064216
C	-0.290294	0.013154	-2.020091
C	-1.255228	-0.763920	2.134875
C	-1.126442	-2.611750	0.626488
C	-0.617013	-1.906260	1.717874
C	-2.276580	-2.133070	0.025541
C	-0.478600	-3.849149	0.108930
C	2.610377	-1.241112	-0.229730
C	3.684772	-0.253029	-0.557410
C	4.423513	0.408804	0.319416
H	-5.018858	2.143588	-0.439168
H	-3.680503	1.099638	-0.804311
H	-2.649235	3.166045	0.948632
H	-3.652358	3.975359	-0.232674
H	-4.918697	0.339711	1.173482
H	-4.642941	1.882025	1.979463
H	1.522486	0.918035	0.710357
H	-0.340710	-0.744943	-2.790699
H	-0.884269	-0.184888	2.969411
H	0.272023	-2.236313	2.238222
H	-2.722308	-2.644973	-0.820438
H	2.997806	-2.248557	-0.390906
H	2.288150	-1.183422	0.813080
H	3.900678	-0.108176	-1.610330

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	1.727336
Cl2	C17	1.725335
Cl3	C29	1.719192
Cl4	C29	1.722034
F5	C26	1.340098
F6	C26	1.338621
F7	C26	1.342824
O8	C15	1.348537
O8	C13	1.436804
O9	C18	1.329410
O9	C14	1.429505
O10	C27	1.415385
O10	C19	1.347992
N11	C25	1.326695
N11	C18	1.317636
C12	H31	1.088654
C12	C13	1.531331
C12	C14	1.516288
C12	H30	1.092297
C13	H32	1.091958
C13	H33	1.088735
C14	H35	1.090602
C14	H34	1.091889
C15	C17	1.397494
C15	C16	1.390755
C16	C20	1.387295
C17	C21	1.379619
C18	C22	1.400607
C19	C20	1.388661
C19	C21	1.392221
C20	H36	1.080170
C21	H37	1.082169
C22	H38	1.081360
C22	C24	1.373371
C23	C25	1.383145
C23	C26	1.489537
C23	C24	1.395836
C24	H39	1.081703
C25	H40	1.084619
C27	C28	1.495997
C27	H41	1.091341
C27	H42	1.092983
C28	H43	1.084545
C28	C29	1.323852

Solvation input


CPCM Dielectric	-0.02331702Eh
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	-3115.26996863	Eh
Nuclear Repulsion	3770.01817914	Eh
Electronic Energy	-6885.28814777	Eh
One Electron Energy	-11797.00224881	Eh
Two Electron Energy	4911.71410104	Eh
Potential Energy	-6222.96716341	Eh
Kinetic Energy	3107.69719478	Eh
Virial Ratio	2.00243678
Dispersion correction	-0.032604198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03412	25.83188	-0.20224
y	7.66192	-7.98047	-0.31855
z	4.06378	-2.96219	1.10159
μ [Debye]			2.95971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.26996863	Eh
Final Single Point Energy	-3115.30257283
CPCM Dielectric	-0.02331702	Eh
Nuclear Repulsion	3770.01817914	Eh
Dispersion correction	-0.032604198	Eh

Report data

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