Pyridalyl_CONF50_gas

Title:	Pyridalyl_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352053
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_CONF50_gas
Cl	-0.562500	2.640911	-2.041670
Cl	-1.039887	2.582622	3.317662
Cl	2.417203	-2.592425	-2.596174
Cl	3.508230	0.008384	-3.184477
F	1.176043	-2.433810	1.798561
F	-0.099997	-4.127988	2.164066
F	0.782080	-3.832899	0.222005
O	-1.929006	3.102602	0.469180
O	-4.074520	-0.076991	-0.337250
O	3.001874	0.726097	1.067491
N	-1.814483	-0.485891	-0.314799
C	-4.136865	2.330039	-0.135770
C	-3.126695	2.521109	0.981649
C	-3.885967	1.145950	-1.051907
C	-0.746942	2.490212	0.631505
C	0.036394	2.216670	-0.485406
C	-0.193216	2.165939	1.871580
C	-3.038959	-0.824510	0.029598
C	1.794330	1.291219	0.851995
C	1.292297	1.635812	-0.396615
C	1.041855	1.558272	1.989719
C	-3.324442	-1.966735	0.789143
C	-0.970772	-2.391177	0.845647
C	-2.271695	-2.748154	1.200360
C	-0.806890	-1.250107	0.077957
C	0.215148	-3.199062	1.257881
C	3.776081	0.310637	-0.034389
C	3.203388	-0.914492	-0.675274
C	3.064740	-1.132208	-1.974792
H	-5.126212	2.222555	0.317997
H	-4.175622	3.238163	-0.742683
H	-2.926420	1.576598	1.492456
H	-3.535924	3.205602	1.727512
H	-2.898834	1.187360	-1.508394
H	-4.630176	1.138616	-1.849971
H	1.839024	1.462908	-1.311900
H	1.436841	1.313383	2.965771
H	-4.345040	-2.211899	1.046457
H	-2.465118	-3.628551	1.797714
H	0.177070	-0.921186	-0.238500
H	4.754243	0.071286	0.386905
H	3.928574	1.120547	-0.753654
H	2.900956	-1.706682	-0.002187

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	1.720643
Cl2	C17	1.726740
Cl3	C29	1.713958
Cl4	C29	1.720747
F5	C26	1.342112
F6	C26	1.335437
F7	C26	1.340224
O8	C15	1.341136
O8	C13	1.426611
O9	C14	1.428941
O9	C18	1.328815
O10	C19	1.350542
O10	C27	1.409306
N11	C18	1.316288
N11	C25	1.324208
C12	C14	1.518000
C12	H31	1.092948
C12	H30	1.093739
C12	C13	1.518412
C13	H32	1.092307
C13	H33	1.091930
C14	H34	1.088360
C14	H35	1.091241
C15	C16	1.391377
C15	C17	1.396263
C16	C20	1.386568
C17	C21	1.381527
C18	C22	1.401102
C19	C21	1.389947
C19	C20	1.389175
C20	H36	1.080071
C21	H37	1.081047
C22	C24	1.374042
C22	H38	1.080711
C23	C24	1.394867
C23	C25	1.385008
C23	C26	1.492991
C24	H39	1.081362
C25	H40	1.084671
C27	H41	1.091594
C27	H42	1.093869
C27	C28	1.496547
C28	H43	1.082625
C28	C29	1.324904

Total SCF energy

	Value	Units
Total Energy	-3115.25055653	Eh
Nuclear Repulsion	3782.58996311	Eh
Electronic Energy	-6897.84051963	Eh
One Electron Energy	-11822.33307138	Eh
Two Electron Energy	4924.49255174	Eh
Potential Energy	-6222.99588079	Eh
Kinetic Energy	3107.74532426	Eh
Virial Ratio	2.00241501
Dispersion correction	-0.031176171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74345	21.25429	-0.48916
y	13.74830	-13.90535	-0.15705
z	5.23226	-5.14205	0.09021
μ [Debye]			1.32584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25055653	Eh
Final Single Point Energy	-3115.2817327
Nuclear Repulsion	3782.58996311	Eh
Dispersion correction	-0.031176171	Eh

Report data

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