butafenacil_CONF726_gas

Title:	butafenacil_CONF726_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364998
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_CONF726_gas
Cl	3.467076	-3.630820	-0.102109
F	-5.418399	2.147377	-1.393361
F	-6.451206	0.403634	-0.692032
F	-5.663460	1.842517	0.710720
O	3.484459	-0.026440	-0.685814
O	2.775510	2.189362	0.522683
O	-2.425218	-1.856617	1.608780
O	-1.100473	0.138788	-2.246879
O	4.869330	2.590211	1.207715
O	3.519214	-0.518191	1.503976
N	-1.765845	-0.892878	-0.329999
N	-3.890344	-0.442459	0.598235
C	4.495906	0.984999	-0.557922
C	-0.513632	-1.575740	-0.245431
C	-4.112709	0.460864	-0.412922
C	-2.672127	-1.115691	0.694412
C	4.495865	1.706814	-1.903742
C	5.861732	0.383215	-0.268861
C	1.858993	-1.479547	0.090415
C	0.625017	-0.851002	0.046580
C	-1.946928	-0.012965	-1.403454
C	-3.215796	0.685782	-1.382938
C	4.093108	1.994417	0.520370
C	-0.433311	-2.935577	-0.490675
C	3.059024	-0.648398	0.406787
C	1.934665	-2.842423	-0.144836
C	-4.842308	-0.706774	1.677675
C	0.793041	-3.574008	-0.432050
C	-5.424458	1.220393	-0.443759
C	2.234101	3.044058	1.515974
C	0.784345	3.264770	1.248063
C	0.111662	2.912227	0.160831
H	4.791860	1.019045	-2.695814
H	3.512033	2.105541	-2.147706
H	5.209552	2.529706	-1.887290
H	6.625116	1.158243	-0.306879
H	5.911856	-0.086495	0.709827
H	6.099225	-0.360690	-1.029547
H	0.555915	0.210991	0.242694
H	-3.394658	1.389139	-2.179164
H	-1.322972	-3.502649	-0.727501
H	-5.856232	-0.760335	1.297597
H	-4.599344	-1.666921	2.116427
H	-4.779741	0.049807	2.457512
H	0.865538	-4.636155	-0.617697
H	2.761088	4.003524	1.532920
H	2.373007	2.592771	2.503754
H	0.268149	3.787612	2.046759
H	-0.941661	3.139749	0.070075
H	0.567443	2.403246	-0.677945

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	1.723856
F2	C29	1.327057
F3	C29	1.335270
F4	C29	1.333035
O5	C13	1.436102
O5	C25	1.327254
O6	C30	1.417835
O6	C23	1.331943
O7	C16	1.202499
O8	C21	1.204525
O9	C23	1.195799
O10	C25	1.196893
N11	C16	1.385789
N11	C21	1.399766
N11	C14	1.428807
N12	C16	1.395186
N12	C27	1.463314
N12	C15	1.374000
C13	C18	1.520257
C13	C17	1.527170
C13	C23	1.530975
C14	C20	1.380955
C14	C24	1.384107
C15	C29	1.516087
C15	C22	1.340139
C17	H33	1.089962
C17	H35	1.089390
C17	H34	1.089232
C18	H38	1.090156
C18	H37	1.086724
C18	H36	1.088517
C19	C20	1.385528
C19	C26	1.385099
C19	C25	1.493645
C20	H39	1.082158
C21	C22	1.448687
C22	H40	1.077348
C24	H41	1.081274
C24	C28	1.383825
C26	C28	1.386006
C27	H44	1.088336
C27	H42	1.084145
C27	H43	1.083244
C28	H45	1.080684
C30	H47	1.094835
C30	C31	1.490732
C30	H46	1.094796
C31	C32	1.326221
C31	H48	1.085236
C32	H49	1.081431
C32	H50	1.081824

Total SCF energy

	Value	Units
Total Energy	-2093.78303248	Eh
Nuclear Repulsion	3604.99944373	Eh
Electronic Energy	-5698.78247621	Eh
One Electron Energy	-10046.56955899	Eh
Two Electron Energy	4347.78708279	Eh
Potential Energy	-4180.67407929	Eh
Kinetic Energy	2086.89104681	Eh
Virial Ratio	2.00330251
Dispersion correction	-0.030264699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.38994	-31.22561	-1.83568
y	13.36020	-13.07563	0.28456
z	2.39246	-2.80225	-0.40979
μ [Debye]			4.83517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78303248	Eh
Final Single Point Energy	-2093.81329718
Nuclear Repulsion	3604.99944373	Eh
Dispersion correction	-0.030264699	Eh

Report data

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