Pyrifluquinazon_CONF69_gas

Title:	Pyrifluquinazon_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351740
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_CONF69_gas
F	3.658713	-0.693890	-0.017149
F	5.384186	0.941064	-1.128244
F	4.091091	2.648908	-0.959530
F	3.520247	0.974475	-2.190242
F	5.258273	0.722674	1.617483
F	3.317331	0.324498	2.449958
F	3.816240	2.309719	1.780994
O	-3.966594	0.636209	1.584188
O	-2.396636	3.120220	-1.174004
N	-2.408131	-0.885645	0.977323
N	-2.296917	1.268038	0.124863
N	-2.923431	-1.878751	1.792966
N	-4.398617	-3.228103	-2.353653
C	-0.323286	-0.071197	0.111693
C	-1.278845	-1.221781	0.131585
C	-0.880529	1.200797	0.106005
C	1.891603	0.868573	0.104010
C	3.388724	0.644521	0.132161
C	1.049515	-0.235827	0.118805
C	-0.047336	2.312023	0.125298
C	1.326658	2.139807	0.118036
C	-2.982175	0.340599	0.949312
C	4.114546	1.320346	-1.054461
C	3.966282	1.014220	1.517271
C	-2.992276	2.230467	-0.626853
C	-4.188401	-2.430256	1.313446
C	-3.982469	-3.137165	0.007527
C	-4.482348	2.066197	-0.778157
C	-3.165001	-4.258016	-0.090983
C	-4.566654	-2.670767	-1.162683
C	-2.984486	-4.853212	-1.325573
C	-3.624183	-4.297757	-2.427318
H	-1.611791	-1.468527	-0.883659
H	-0.818796	-2.114478	0.549429
H	1.449496	-1.239608	0.132580
H	-0.448136	3.311137	0.151002
H	1.938190	3.028897	0.133167
H	-3.027381	-1.512076	2.731255
H	-4.976781	-1.677404	1.216594
H	-4.517122	-3.139242	2.077529
H	-4.790912	2.684644	-1.616931
H	-5.007010	2.398704	0.114955
H	-4.782101	1.036752	-0.969171
H	-2.676636	-4.652797	0.792012
H	-5.210322	-1.795617	-1.129983
H	-2.362643	-5.730535	-1.440558
H	-3.501740	-4.737643	-3.410988

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	1.373511
F2	C23	1.327134
F3	C23	1.332156
F4	C23	1.327711
F5	C24	1.328263
F6	C24	1.329195
F7	C24	1.330556
O8	C22	1.208112
O9	C25	1.202423
N10	C22	1.354247
N10	N12	1.384582
N10	C15	1.450361
N11	C16	1.418109
N11	C22	1.417546
N11	C25	1.405301
N12	C26	1.460906
N12	H38	1.012740
N13	C32	1.322624
N13	C30	1.325620
C14	C15	1.495771
C14	C19	1.382655
C14	C16	1.388712
C15	H34	1.087725
C15	H33	1.096566
C16	C20	1.389031
C17	C19	1.388895
C17	C18	1.514055
C17	C21	1.391185
C18	C24	1.545568
C18	C23	1.546489
C19	H35	1.080625
C20	H36	1.076815
C20	C21	1.384764
C21	H37	1.079204
C25	C28	1.506716
C26	C27	1.499184
C26	H40	1.092951
C26	H39	1.094399
C27	C29	1.390779
C27	C30	1.388593
C28	H42	1.087879
C28	H41	1.086844
C28	H43	1.089080
C29	H44	1.083528
C29	C31	1.382410
C30	H45	1.086860
C31	H46	1.081483
C31	C32	1.389815
C32	H47	1.084481

Total SCF energy

	Value	Units
Total Energy	-1801.65583406	Eh
Nuclear Repulsion	3472.48834828	Eh
Electronic Energy	-5274.14418234	Eh
One Electron Energy	-9384.70823877	Eh
Two Electron Energy	4110.56405643	Eh
Potential Energy	-3596.70879385	Eh
Kinetic Energy	1795.05295979	Eh
Virial Ratio	2.00367837
Dispersion correction	-0.026764672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.98019	64.46479	-0.51540
y	-21.42392	19.92051	-1.50342
z	-3.03971	3.76320	0.72349
μ [Debye]			4.43858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65583406	Eh
Final Single Point Energy	-1801.68259873
Nuclear Repulsion	3472.48834828	Eh
Dispersion correction	-0.026764672	Eh

Report data

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