Pyrifluquinazon_CONF23_water

Title:	Pyrifluquinazon_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351674
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_CONF23_water
F	3.238685	-0.983838	1.270827
F	4.835968	-0.882621	-0.766798
F	3.774556	0.711849	-1.736927
F	2.830230	-1.206424	-1.452435
F	5.167434	0.921600	1.291576
F	3.390175	1.444400	2.377303
F	3.809682	2.381362	0.483676
O	-4.339498	-0.061639	-0.149564
O	-2.321580	3.516415	0.122125
N	-2.808159	-0.748580	1.374514
N	-2.517160	1.281138	0.315333
N	-3.357819	-2.011838	1.554767
N	-1.798533	-1.599910	-2.660085
C	-0.618565	0.207144	1.273333
C	-1.634122	-0.424163	2.168709
C	-1.110248	1.087817	0.323392
C	1.602699	0.485126	0.400678
C	3.071023	0.120592	0.470679
C	0.729821	-0.099822	1.310520
C	-0.251351	1.665985	-0.598975
C	1.101717	1.375941	-0.546198
C	-3.309034	0.112434	0.473199
C	3.643977	-0.312854	-0.898607
C	3.882970	1.239372	1.159012
C	-3.058848	2.560559	0.242421
C	-2.732133	-3.019083	0.692219
C	-2.794504	-2.702155	-0.772528
C	-4.544815	2.722866	0.354327
C	-3.925706	-2.984719	-1.530252
C	-1.758971	-2.020112	-1.399513
C	-3.977385	-2.564668	-2.846940
C	-2.895440	-1.864391	-3.359546
H	-1.252145	-1.344176	2.603781
H	-1.901987	0.241934	2.994677
H	1.073711	-0.806190	2.053007
H	-0.616998	2.320454	-1.375495
H	1.736801	1.850428	-1.278995
H	-4.354773	-1.957251	1.382273
H	-3.239435	-3.959545	0.907483
H	-1.695004	-3.138943	1.011258
H	-4.755712	3.777499	0.511414
H	-4.972294	2.155017	1.178588
H	-5.040160	2.409236	-0.563214
H	-4.758204	-3.520271	-1.089307
H	-0.845929	-1.805784	-0.852164
H	-4.839760	-2.764881	-3.467887
H	-2.914865	-1.508669	-4.383032

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	1.374086
F2	C23	1.327724
F3	C23	1.330356
F4	C23	1.329427
F5	C24	1.329812
F6	C24	1.330081
F7	C24	1.328755
O8	C22	1.216549
O9	C25	1.213135
N10	C22	1.343350
N10	N12	1.389402
N10	C15	1.454082
N11	C25	1.391280
N11	C22	1.420512
N11	C16	1.420155
N12	H38	1.013238
N12	C26	1.466293
N13	C30	1.329352
N13	C32	1.327554
C14	C16	1.385541
C14	C19	1.383386
C14	C15	1.493855
C15	H33	1.087023
C15	H34	1.094377
C16	C20	1.386630
C17	C21	1.393237
C17	C18	1.514517
C17	C19	1.389925
C18	C23	1.546317
C18	C24	1.544257
C19	H35	1.080973
C20	C21	1.384812
C20	H36	1.079357
C21	H37	1.079565
C25	C28	1.498988
C26	H39	1.090029
C26	C27	1.499939
C26	H40	1.091691
C27	C30	1.389468
C27	C29	1.390542
C28	H41	1.086924
C28	H42	1.088392
C28	H43	1.088858
C29	H44	1.083652
C29	C31	1.383033
C30	H45	1.085897
C31	H46	1.081365
C31	C32	1.386996
C32	H47	1.083715

Solvation input


CPCM Dielectric	-0.04821711Eh
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	-1801.67503639	Eh
Nuclear Repulsion	3596.82075324	Eh
Electronic Energy	-5398.49578962	Eh
One Electron Energy	-9634.26970231	Eh
Two Electron Energy	4235.77391269	Eh
Potential Energy	-3596.68075370	Eh
Kinetic Energy	1795.00571731	Eh
Virial Ratio	2.00371549
Dispersion correction	-0.029467890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.19726	59.51162	-1.68564
y	-9.67013	7.62301	-2.04713
z	-1.67205	3.14846	1.47642
μ [Debye]			7.71465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67503639	Eh
Final Single Point Energy	-1801.70450428
CPCM Dielectric	-0.04821711	Eh
Nuclear Repulsion	3596.82075324	Eh
Dispersion correction	-0.029467890	Eh

Report data

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