Pyrifluquinazon_CONF62_gas

Title:	Pyrifluquinazon_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351745
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_CONF62_gas
F	3.762453	2.424606	-0.900393
F	5.111719	1.597531	1.355735
F	3.332496	0.620462	2.072432
F	3.318133	2.735895	1.687142
F	3.401385	-0.149524	-2.026582
F	3.921076	-0.974076	-0.106045
F	5.276118	0.353531	-1.115516
O	-4.058956	0.894457	1.150476
O	-2.575471	2.356405	-2.342342
N	-2.318529	-0.550168	1.123088
N	-2.392395	1.176934	-0.421003
N	-2.767210	-1.274523	2.214643
N	-3.990081	-3.594775	-1.489915
C	-0.291139	0.147031	0.049181
C	-1.126219	-1.027134	0.448117
C	-0.977699	1.267797	-0.399141
C	1.806455	1.278317	-0.261069
C	3.315866	1.335979	-0.195442
C	1.088573	0.153800	0.129727
C	-0.271388	2.408994	-0.751398
C	1.111325	2.403114	-0.686965
C	-3.018196	0.516978	0.667484
C	3.786637	1.569591	1.257917
C	3.995591	0.118055	-0.870662
C	-3.130859	1.718240	-1.487919
C	-3.963599	-2.071580	1.942097
C	-3.688992	-3.030119	0.823119
C	-4.606379	1.424645	-1.552395
C	-2.814826	-4.100325	0.973346
C	-4.244643	-2.834673	-0.434904
C	-2.546221	-4.908458	-0.116397
C	-3.156927	-4.610024	-1.328096
H	-1.387879	-1.632219	-0.428209
H	-0.599605	-1.674202	1.145847
H	1.581870	-0.736506	0.493894
H	-0.777781	3.303878	-1.072812
H	1.637347	3.300801	-0.974670
H	-2.929809	-0.641141	2.987936
H	-4.841544	-1.462346	1.708490
H	-4.182063	-2.614318	2.864796
H	-4.946369	1.695246	-2.548437
H	-5.156088	2.010871	-0.818978
H	-4.841053	0.376679	-1.372854
H	-2.347255	-4.290055	1.932230
H	-4.935949	-2.011100	-0.593392
H	-1.876095	-5.753573	-0.036607
H	-2.962556	-5.217773	-2.204849

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	1.371679
F2	C23	1.328981
F3	C23	1.330611
F4	C23	1.328155
F5	C24	1.326963
F6	C24	1.335268
F7	C24	1.324821
O8	C22	1.207871
O9	C25	1.202393
N10	C15	1.450753
N10	N12	1.384737
N10	C22	1.354957
N11	C22	1.418440
N11	C25	1.405934
N11	C16	1.417780
N12	H38	1.012716
N12	C26	1.463191
N13	C32	1.323277
N13	C30	1.324992
C14	C19	1.382078
C14	C15	1.495049
C14	C16	1.388695
C15	H34	1.087587
C15	H33	1.096604
C16	C20	1.387548
C17	C18	1.511937
C17	C21	1.389159
C17	C19	1.390185
C18	C23	1.545462
C18	C24	1.549609
C19	H35	1.081020
C20	C21	1.384226
C20	H36	1.077292
C21	H37	1.079498
C25	C28	1.505827
C26	H39	1.093858
C26	C27	1.498772
C26	H40	1.092550
C27	C29	1.389991
C27	C30	1.389089
C28	H42	1.087999
C28	H41	1.086700
C28	H43	1.088825
C29	C31	1.383028
C29	H44	1.083549
C30	H45	1.086874
C31	C32	1.389330
C31	H46	1.081506
C32	H47	1.084359

Total SCF energy

	Value	Units
Total Energy	-1801.65470896	Eh
Nuclear Repulsion	3504.71045623	Eh
Electronic Energy	-5306.36516518	Eh
One Electron Energy	-9449.16362693	Eh
Two Electron Energy	4142.79846175	Eh
Potential Energy	-3596.72350225	Eh
Kinetic Energy	1795.06879329	Eh
Virial Ratio	2.00366889
Dispersion correction	-0.027449368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.45899	62.02522	-0.43377
y	-20.55604	19.19445	-1.36159
z	0.12913	1.09205	1.22118
μ [Debye]			4.77788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65470896	Eh
Final Single Point Energy	-1801.68215832
Nuclear Repulsion	3504.71045623	Eh
Dispersion correction	-0.027449368	Eh

Report data

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