Pyrifluquinazon_CONF34_water

Title:	Pyrifluquinazon_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351665
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_CONF34_water
F	3.050908	0.235707	-2.068717
F	4.985009	1.492937	-0.987939
F	4.022299	1.753070	0.914854
F	3.279999	2.782173	-0.827976
F	2.584445	-1.864154	-0.558767
F	3.033198	-0.821663	1.269501
F	4.570823	-1.130221	-0.205563
O	-4.361732	-0.306422	0.524945
O	-2.580292	3.412039	0.876815
N	-3.002279	-0.460592	-1.284005
N	-2.696946	1.267521	0.206175
N	-3.455634	-1.714133	-1.682959
N	-2.937543	-3.055055	2.506616
C	-0.875793	0.617229	-1.178290
C	-1.966635	0.163312	-2.093770
C	-1.292699	1.180048	0.016220
C	1.408289	0.764752	-0.457082
C	2.864352	0.461292	-0.727665
C	0.469780	0.404638	-1.416728
C	-0.367477	1.530266	0.987191
C	0.979683	1.321157	0.746485
C	-3.434321	0.106774	-0.147161
C	3.807298	1.642364	-0.394533
C	3.279207	-0.858076	-0.035883
C	-3.283404	2.455747	0.623229
C	-2.571824	-2.793628	-1.226525
C	-2.225065	-2.748766	0.234057
C	-4.777985	2.528829	0.704305
C	-1.013503	-2.239143	0.679855
C	-3.142175	-3.150190	1.200521
C	-0.784591	-2.126095	2.043437
C	-1.779033	-2.538361	2.912466
H	-2.380876	0.999080	-2.665446
H	-1.600328	-0.569444	-2.808373
H	0.760415	-0.059515	-2.348984
H	-0.678601	1.929253	1.941236
H	1.672163	1.590420	1.530658
H	-4.391429	-1.839397	-1.315713
H	-1.657263	-2.760498	-1.821287
H	-3.079822	-3.723313	-1.483498
H	-5.058483	3.572781	0.819292
H	-5.147298	1.978439	1.568466
H	-5.268503	2.131499	-0.183001
H	-0.252229	-1.939590	-0.029930
H	-4.093299	-3.574056	0.892798
H	0.145976	-1.724303	2.421587
H	-1.637278	-2.454423	3.983601

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	1.372630
F2	C23	1.327201
F3	C23	1.331531
F4	C23	1.328564
F5	C24	1.329772
F6	C24	1.328862
F7	C24	1.330837
O8	C22	1.217600
O9	C25	1.213741
N10	C22	1.342005
N10	C15	1.455175
N10	N12	1.391424
N11	C22	1.419825
N11	C25	1.389154
N11	C16	1.419734
N12	H38	1.013051
N12	C26	1.467911
N13	C32	1.331853
N13	C30	1.325447
C14	C16	1.384713
C14	C19	1.382973
C14	C15	1.494684
C15	H34	1.087092
C15	H33	1.094037
C16	C20	1.386172
C17	C18	1.511761
C17	C21	1.393507
C17	C19	1.389749
C18	C23	1.547597
C18	C24	1.546415
C19	H35	1.081207
C20	C21	1.384379
C20	H36	1.079903
C21	H37	1.080258
C25	C28	1.498562
C26	C27	1.501850
C26	H40	1.090143
C26	H39	1.091449
C27	C30	1.391504
C27	C29	1.387924
C28	H41	1.087077
C28	H42	1.089080
C28	H43	1.088940
C29	H44	1.083081
C29	C31	1.387277
C30	H45	1.085814
C31	H46	1.081845
C31	C32	1.383506
C32	H47	1.083730

Solvation input


CPCM Dielectric	-0.04947946Eh
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	-1801.67363044	Eh
Nuclear Repulsion	3655.28076175	Eh
Electronic Energy	-5456.95439219	Eh
One Electron Energy	-9749.40829039	Eh
Two Electron Energy	4292.45389819	Eh
Potential Energy	-3596.68279977	Eh
Kinetic Energy	1795.00916932	Eh
Virial Ratio	2.00371277
Dispersion correction	-0.031557830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.38481	54.60644	0.22163
y	-8.20353	7.40387	-0.79967
z	2.73679	-4.77315	-2.03636
μ [Debye]			5.58928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67363044	Eh
Final Single Point Energy	-1801.70518827
CPCM Dielectric	-0.04947946	Eh
Nuclear Repulsion	3655.28076175	Eh
Dispersion correction	-0.031557830	Eh

Report data

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