butafenacil_CONF625_gas

Title:	butafenacil_CONF625_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365013
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF625_gas
Cl	3.390635	-3.944801	0.031031
F	-5.122421	2.501571	-0.649468
F	-6.048380	0.860505	-1.670026
F	-6.059387	0.909302	0.473106
O	3.192553	0.167606	-0.928489
O	2.382852	1.521319	1.108508
O	-1.326884	-0.136223	1.601064
O	-2.115866	-1.842334	-2.532461
O	4.398946	2.432631	1.486938
O	3.966592	-1.033281	0.802874
N	-1.697023	-0.975759	-0.471908
N	-3.193831	0.561191	0.513075
C	3.986707	1.319738	-0.613999
C	-0.467443	-1.697774	-0.388094
C	-4.013987	0.422626	-0.581514
C	-2.022662	-0.184303	0.619392
C	3.525558	2.388103	-1.603746
C	5.478348	1.065125	-0.767776
C	1.935323	-1.670001	-0.250549
C	0.725713	-1.004508	-0.408250
C	-2.467284	-1.125554	-1.631485
C	-3.699641	-0.363213	-1.619961
C	3.647001	1.811121	0.797715
C	-0.468843	-3.076640	-0.276336
C	3.160767	-0.846395	-0.062339
C	1.927121	-3.056826	-0.128538
C	-3.506044	1.410608	1.663684
C	0.730826	-3.756744	-0.167361
C	-5.324178	1.181980	-0.606199
C	1.898591	1.870459	2.396578
C	1.303361	3.238070	2.448667
C	1.112207	4.057088	1.425775
H	3.766074	2.082450	-2.622034
H	2.450222	2.556337	-1.545426
H	4.035069	3.329707	-1.403997
H	5.861574	0.368234	-0.028373
H	5.677513	0.666336	-1.762711
H	6.025362	2.000626	-0.665880
H	0.719388	0.071694	-0.503690
H	-4.343687	-0.466959	-2.477503
H	-1.399645	-3.626771	-0.274034
H	-2.581014	1.636670	2.179905
H	-3.946092	2.348372	1.346511
H	-4.174018	0.907196	2.359924
H	0.738734	-4.834921	-0.095541
H	2.690498	1.775398	3.143442
H	1.134634	1.124707	2.628245
H	0.996777	3.545924	3.443393
H	0.667853	5.031413	1.571374
H	1.396349	3.806415	0.412622

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.719254
F2	C29	1.335627
F3	C29	1.326478
F4	C29	1.334086
O5	C25	1.333951
O5	C13	1.434222
O6	C30	1.419694
O6	C23	1.333660
O7	C16	1.204200
O8	C21	1.203755
O9	C23	1.194456
O10	C25	1.197027
N11	C14	1.428355
N11	C21	1.400128
N11	C16	1.386859
N12	C27	1.463860
N12	C15	1.374766
N12	C16	1.392373
C13	C18	1.521009
C13	C17	1.527633
C13	C23	1.532904
C14	C24	1.383388
C14	C20	1.380089
C15	C29	1.514539
C15	C22	1.339675
C17	H33	1.090038
C17	H34	1.089978
C17	H35	1.089091
C18	H37	1.090227
C18	H36	1.085926
C18	H38	1.088471
C19	C25	1.488443
C19	C26	1.392206
C19	C20	1.389571
C20	H39	1.080444
C21	C22	1.449138
C22	H40	1.077468
C24	C28	1.383338
C24	H41	1.081222
C26	C28	1.386548
C27	H42	1.083175
C27	H43	1.083348
C27	H44	1.088284
C28	H45	1.080595
C30	H46	1.092684
C30	C31	1.492438
C30	H47	1.092450
C31	H48	1.085471
C31	C32	1.324250
C32	H50	1.081690
C32	H49	1.080721

Total SCF energy

	Value	Units
Total Energy	-2093.78217868	Eh
Nuclear Repulsion	3615.79481965	Eh
Electronic Energy	-5709.57699833	Eh
One Electron Energy	-10068.16266624	Eh
Two Electron Energy	4358.58566791	Eh
Potential Energy	-4180.68052758	Eh
Kinetic Energy	2086.89834889	Eh
Virial Ratio	2.00329859
Dispersion correction	-0.029661048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.98924	-31.86880	-1.87956
y	22.30600	-21.38168	0.92432
z	7.04782	-6.98548	0.06234
μ [Debye]			5.32626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78217868	Eh
Final Single Point Energy	-2093.81183973
Nuclear Repulsion	3615.79481965	Eh
Dispersion correction	-0.029661048	Eh

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