Pyrifluquinazon_CONF82_gas

Title:	Pyrifluquinazon_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351734
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_CONF82_gas
F	3.765052	2.638962	0.120628
F	5.153005	0.976597	1.522367
F	3.756232	-0.643232	1.317114
F	3.208027	1.123105	2.418396
F	3.476133	1.476522	-2.260879
F	3.489927	-0.501689	-1.408283
F	5.220781	0.764923	-1.229671
O	-4.044430	0.782027	1.443900
O	-2.639040	2.897570	-1.716748
N	-2.336506	-0.656702	1.087508
N	-2.413671	1.335999	-0.094147
N	-2.756842	-1.556067	2.051268
N	-2.399879	-4.834042	-0.629719
C	-0.322798	0.207237	0.119743
C	-1.170323	-1.010124	0.300514
C	-0.995682	1.403334	-0.091482
C	1.793679	1.343754	0.027993
C	3.306727	1.347701	0.073398
C	1.056922	0.175457	0.185597
C	-0.269932	2.577791	-0.233961
C	1.114302	2.537224	-0.183008
C	-3.025171	0.487538	0.865967
C	3.870669	0.685272	1.354451
C	3.892066	0.754422	-1.227799
C	-3.174043	2.092532	-1.000783
C	-3.950727	-2.309155	1.677479
C	-3.681822	-3.109849	0.437406
C	-4.653973	1.819567	-1.087247
C	-4.321268	-2.839662	-0.762148
C	-2.726506	-4.124302	0.436625
C	-3.991073	-3.577684	-1.888921
C	-3.022654	-4.561230	-1.769195
H	-1.465277	-1.427879	-0.669405
H	-0.639638	-1.789187	0.842523
H	1.533510	-0.778364	0.361673
H	-0.760853	3.525707	-0.380361
H	1.652836	3.465535	-0.300588
H	-2.899100	-1.065299	2.925228
H	-4.833235	-1.677733	1.535349
H	-4.163271	-2.972969	2.519242
H	-4.893450	0.757150	-1.098298
H	-5.013197	2.272961	-2.007486
H	-5.184885	2.260757	-0.246146
H	-5.069737	-2.057212	-0.814651
H	-2.196346	-4.362985	1.354134
H	-4.469123	-3.393136	-2.841117
H	-2.734363	-5.156285	-2.628569

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	1.371002
F2	C23	1.325689
F3	C23	1.333946
F4	C23	1.327694
F5	C24	1.327284
F6	C24	1.331204
F7	C24	1.328758
O8	C22	1.208147
O9	C25	1.202880
N10	C15	1.450603
N10	N12	1.383609
N10	C22	1.353745
N11	C22	1.419731
N11	C25	1.404456
N11	C16	1.419589
N12	H38	1.012372
N12	C26	1.460213
N13	C30	1.321933
N13	C32	1.326906
C14	C15	1.494304
C14	C19	1.381656
C14	C16	1.388538
C15	H34	1.087354
C15	H33	1.096476
C16	C20	1.387935
C17	C18	1.513734
C17	C21	1.389405
C17	C19	1.390168
C18	C24	1.545223
C18	C23	1.548528
C19	H35	1.080700
C20	C21	1.385765
C20	H36	1.077488
C21	H37	1.079632
C25	C28	1.507375
C26	H39	1.094402
C26	C27	1.500401
C26	H40	1.092881
C27	C29	1.385937
C27	C30	1.393465
C28	H43	1.088103
C28	H42	1.086944
C28	H41	1.089129
C29	C31	1.386839
C29	H44	1.084062
C30	H45	1.086215
C31	C32	1.385472
C31	H46	1.081326
C32	H47	1.084309

Total SCF energy

	Value	Units
Total Energy	-1801.65481597	Eh
Nuclear Repulsion	3497.87817560	Eh
Electronic Energy	-5299.53299157	Eh
One Electron Energy	-9435.40824452	Eh
Two Electron Energy	4135.87525295	Eh
Potential Energy	-3596.71363281	Eh
Kinetic Energy	1795.05881685	Eh
Virial Ratio	2.00367453
Dispersion correction	-0.027106754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.79639	63.45505	-1.34134
y	-17.08120	16.41507	-0.66612
z	-1.85822	2.10526	0.24705
μ [Debye]			3.85813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65481597	Eh
Final Single Point Energy	-1801.68192272
Nuclear Repulsion	3497.8781756	Eh
Dispersion correction	-0.027106754	Eh

Report data

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