Pyrifluquinazon_CONF75_gas

Title:	Pyrifluquinazon_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351738
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_CONF75_gas
F	3.802571	2.583267	-0.039491
F	3.584218	-0.550996	1.499177
F	3.208035	1.385289	2.368109
F	5.131854	0.941604	1.527244
F	3.521347	1.226198	-2.309278
F	3.526323	-0.673735	-1.297665
F	5.248249	0.608023	-1.191574
O	-3.991031	0.723540	1.572903
O	-2.679227	3.127813	-1.374542
N	-2.318271	-0.706257	1.051788
N	-2.402833	1.375281	0.032626
N	-2.715424	-1.663919	1.968610
N	-2.470506	-4.828214	-0.856076
C	-0.325152	0.206475	0.082491
C	-1.181707	-1.012509	0.204717
C	-0.985343	1.425363	-0.011328
C	1.804670	1.318499	-0.015292
C	3.317600	1.301881	0.023897
C	1.055065	0.151418	0.089303
C	-0.245515	2.597135	-0.094749
C	1.138562	2.533337	-0.104187
C	-2.995046	0.460642	0.941427
C	3.828237	0.754206	1.376879
C	3.920241	0.595173	-1.211645
C	-3.188451	2.229786	-0.757885
C	-3.929931	-2.378622	1.586545
C	-3.701596	-3.130095	0.308356
C	-4.664040	1.940425	-0.860606
C	-4.369183	-2.807623	-0.862584
C	-2.759694	-4.155136	0.243909
C	-4.078612	-3.507381	-2.024243
C	-3.119990	-4.505783	-1.967384
H	-1.512877	-1.357667	-0.782023
H	-0.643287	-1.833604	0.672352
H	1.520812	-0.818907	0.180069
H	-0.724797	3.560023	-0.145176
H	1.688140	3.460195	-0.167869
H	-2.824533	-1.229146	2.876497
H	-4.803174	-1.725654	1.491327
H	-4.138290	-3.075017	2.402665
H	-4.888444	0.879165	-0.955352
H	-5.033688	2.461177	-1.740169
H	-5.196458	2.308499	0.013747
H	-5.109162	-2.015425	-0.866322
H	-2.209292	-4.434986	1.137416
H	-4.580019	-3.282065	-2.955366
H	-2.863161	-5.072507	-2.855290

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	1.371556
F2	C23	1.333437
F3	C23	1.328704
F4	C23	1.325573
F5	C24	1.327444
F6	C24	1.331427
F7	C24	1.328222
O8	C22	1.208248
O9	C25	1.202509
N10	C15	1.450206
N10	N12	1.383983
N10	C22	1.353461
N11	C22	1.418873
N11	C25	1.404380
N11	C16	1.419055
N12	H38	1.012517
N12	C26	1.460069
N13	C30	1.321602
N13	C32	1.326950
C14	C19	1.381331
C14	C15	1.494840
C14	C16	1.389368
C15	H34	1.087555
C15	H33	1.096569
C16	C20	1.388292
C17	C18	1.513529
C17	C21	1.388320
C17	C19	1.391016
C18	C23	1.546369
C18	C24	1.545696
C19	H35	1.080134
C20	C21	1.385579
C20	H36	1.076758
C21	H37	1.079424
C25	C28	1.507197
C26	H39	1.094526
C26	C27	1.500205
C26	H40	1.092900
C27	C29	1.385915
C27	C30	1.393572
C28	H43	1.087861
C28	H42	1.086947
C28	H41	1.088856
C29	C31	1.386919
C29	H44	1.084048
C30	H45	1.086100
C31	C32	1.385278
C31	H46	1.081280
C32	H47	1.084211

Total SCF energy

	Value	Units
Total Energy	-1801.65504971	Eh
Nuclear Repulsion	3494.17248414	Eh
Electronic Energy	-5295.82753385	Eh
One Electron Energy	-9427.98340243	Eh
Two Electron Energy	4132.15586858	Eh
Potential Energy	-3596.72303347	Eh
Kinetic Energy	1795.06798376	Eh
Virial Ratio	2.00366954
Dispersion correction	-0.026924797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.86862	63.54133	-1.32730
y	-16.52529	15.82395	-0.70134
z	-2.19057	2.35207	0.16150
μ [Debye]			3.83775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65504971	Eh
Final Single Point Energy	-1801.68197451
Nuclear Repulsion	3494.17248414	Eh
Dispersion correction	-0.026924797	Eh

Report data

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