Pyrifluquinazon_CONF26_water

Title:	Pyrifluquinazon_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351671
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15F7N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Pyrifluquinazon_CONF26_water
F	3.558738	1.079635	-1.447121
F	3.431114	1.161969	2.040194
F	3.129151	2.843553	0.724631
F	4.940662	1.698610	0.611030
F	2.921059	-1.460054	-1.159591
F	2.674382	-1.295419	0.973001
F	4.610043	-0.997393	0.083189
O	-4.343240	-0.418164	-0.157440
O	-2.732950	2.799543	-2.177531
N	-2.778030	0.122181	1.392472
N	-2.697950	1.118640	-0.681229
N	-3.164758	-0.848274	2.309325
N	-3.130570	-3.846320	-0.979593
C	-0.710623	1.034676	0.622481
C	-1.672144	0.990753	1.765535
C	-1.279472	1.090028	-0.640554
C	1.471280	0.890977	-0.362609
C	2.968229	0.710223	-0.263745
C	0.659374	0.927250	0.766512
C	-0.483017	1.029797	-1.772174
C	0.891028	0.935360	-1.626362
C	-3.355728	0.206810	0.184460
C	3.630033	1.615497	0.803386
C	3.306878	-0.786823	-0.080030
C	-3.366629	2.060120	-1.453446
C	-2.332179	-2.053027	2.227362
C	-2.167951	-2.616149	0.844696
C	-4.856759	2.156079	-1.329604
C	-1.043187	-2.349647	0.076107
C	-3.175550	-3.376232	0.258779
C	-0.983207	-2.826177	-1.225518
C	-2.052444	-3.560780	-1.706859
H	-1.202672	0.584174	2.657861
H	-2.038774	1.991001	2.014922
H	1.055463	0.858276	1.770072
H	-0.911150	1.020969	-2.763208
H	1.493458	0.880823	-2.521220
H	-4.138565	-1.071020	2.140479
H	-2.794769	-2.781165	2.893904
H	-1.352285	-1.820254	2.647865
H	-5.342935	1.343065	-1.867160
H	-5.171762	3.095226	-1.777301
H	-5.198168	2.129231	-0.296312
H	-0.216533	-1.786196	0.492138
H	-4.066113	-3.616996	0.831488
H	-0.122734	-2.633553	-1.851904
H	-2.037662	-3.945875	-2.719663

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C18	1.373151
F2	C23	1.332273
F3	C23	1.328611
F4	C23	1.327274
F5	C24	1.329492
F6	C24	1.329509
F7	C24	1.330120
O8	C22	1.217649
O9	C25	1.213505
N10	C15	1.454846
N10	C22	1.341712
N10	N12	1.389950
N11	C16	1.419349
N11	C22	1.418987
N11	C25	1.389185
N12	H38	1.013126
N12	C26	1.466743
N13	C32	1.331467
N13	C30	1.325357
C14	C16	1.386330
C14	C19	1.381730
C14	C15	1.494331
C15	H34	1.094124
C15	H33	1.087178
C16	C20	1.385111
C17	C21	1.391307
C17	C19	1.391194
C17	C18	1.511060
C18	C24	1.545827
C18	C23	1.547990
C19	H35	1.081100
C20	C21	1.384983
C20	H36	1.079594
C21	H37	1.080124
C25	C28	1.498343
C26	C27	1.501946
C26	H39	1.090162
C26	H40	1.091420
C27	C30	1.391503
C27	C29	1.388109
C28	H42	1.087040
C28	H41	1.089186
C28	H43	1.088565
C29	H44	1.083474
C29	C31	1.387410
C30	H45	1.085848
C31	H46	1.081609
C31	C32	1.383690
C32	H47	1.083646

Solvation input


CPCM Dielectric	-0.04969426Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1801.67380181	Eh
Nuclear Repulsion	3653.66125179	Eh
Electronic Energy	-5455.33505359	Eh
One Electron Energy	-9746.04989792	Eh
Two Electron Energy	4290.71484432	Eh
Potential Energy	-3596.69326285	Eh
Kinetic Energy	1795.01946104	Eh
Virial Ratio	2.00370711
Dispersion correction	-0.031239031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.55713	54.01017	0.45304
y	-8.09670	8.20712	0.11043
z	-0.04301	2.39480	2.35180
μ [Debye]			6.09416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67380181	Eh
Final Single Point Energy	-1801.70504084
CPCM Dielectric	-0.04969426	Eh
Nuclear Repulsion	3653.66125179	Eh
Dispersion correction	-0.031239031	Eh

Report data

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