Pyridalyl_CONF25_octanol

Title:	Pyridalyl_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352034
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_octanol
Cl	-0.985772	0.984578	-2.392832
Cl	-1.184905	4.311254	1.833988
Cl	4.935348	0.038069	-2.377991
Cl	3.067963	-2.046387	-1.699308
F	1.139362	-3.727660	0.958160
F	-0.683239	-4.836417	0.719512
F	0.164051	-3.799788	-0.959506
O	-2.047871	3.224952	-0.814991
O	-3.153272	0.723544	1.558611
O	2.044705	0.515402	1.682025
N	-2.604454	-0.982896	0.132468
C	-4.057016	1.769511	-0.507932
C	-3.396236	3.137392	-0.332857
C	-4.315580	1.005606	0.776413
C	-1.078909	2.529080	-0.190321
C	-0.464301	1.447841	-0.814624
C	-0.561541	2.901932	1.052421
C	-2.403337	-0.333346	1.260243
C	1.053381	1.131915	1.006857
C	0.591317	0.750406	-0.244733
C	0.479088	2.223700	1.652360
C	-1.433144	-0.713171	2.196568
C	-0.846500	-2.488139	0.706387
C	-0.655187	-1.808712	1.911554
C	-1.838431	-2.029898	-0.143082
C	-0.057553	-3.704637	0.357286
C	2.772675	-0.527488	1.060007
C	3.655418	-0.012622	-0.031375
C	3.852383	-0.595711	-1.203525
H	-5.044823	1.926233	-0.950302
H	-3.509855	1.158478	-1.225232
H	-3.454520	3.465401	0.707969
H	-3.922150	3.884491	-0.925185
H	-4.854927	0.081411	0.557769
H	-4.943474	1.603215	1.439015
H	1.007650	-0.085105	-0.787697
H	0.856863	2.538325	2.616324
H	-1.311837	-0.161800	3.118699
H	0.092824	-2.128120	2.625529
H	-2.041662	-2.522056	-1.087461
H	2.110468	-1.325348	0.720786
H	3.394271	-0.945334	1.854267
H	4.208263	0.895804	0.181150

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	1.725481
Cl2	C17	1.727894
Cl3	C29	1.718680
Cl4	C29	1.722085
F5	C26	1.339472
F6	C26	1.342988
F7	C26	1.338695
O8	C13	1.434646
O8	C15	1.346602
O9	C14	1.429109
O9	C18	1.329828
O10	C19	1.348578
O10	C27	1.415792
N11	C25	1.326247
N11	C18	1.316905
C12	C14	1.516558
C12	C13	1.529176
C12	H30	1.093625
C12	H31	1.089617
C13	H32	1.092843
C13	H33	1.088850
C14	H35	1.091068
C14	H34	1.092171
C15	C16	1.391609
C15	C17	1.396816
C16	C20	1.387631
C17	C21	1.379433
C18	C22	1.400802
C19	C21	1.392293
C19	C20	1.387635
C20	H36	1.079917
C21	H37	1.082095
C22	H38	1.081227
C22	C24	1.373557
C23	C25	1.384019
C23	C26	1.491367
C23	C24	1.396656
C24	H39	1.082267
C25	H40	1.084147
C27	H42	1.091708
C27	H41	1.090949
C27	C28	1.495138
C28	H43	1.084455
C28	C29	1.323905

Solvation input


CPCM Dielectric	-0.02254758Eh
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	-3115.26858141	Eh
Nuclear Repulsion	3810.61712318	Eh
Electronic Energy	-6925.88570459	Eh
One Electron Energy	-11878.45086766	Eh
Two Electron Energy	4952.56516307	Eh
Potential Energy	-6222.96890784	Eh
Kinetic Energy	3107.70032643	Eh
Virial Ratio	2.00243532
Dispersion correction	-0.033193302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.89800	24.41327	-0.48473
y	14.92954	-14.94573	-0.01619
z	13.88143	-12.37028	1.51116
μ [Debye]			4.03403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.26858141	Eh
Final Single Point Energy	-3115.30177472
CPCM Dielectric	-0.02254758	Eh
Nuclear Repulsion	3810.61712318	Eh
Dispersion correction	-0.033193302	Eh

Report data

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