butafenacil_CONF336_gas

Title:	butafenacil_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365063
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_CONF336_gas
Cl	3.304707	-3.414435	0.685464
F	-6.439798	0.624458	0.415407
F	-5.922725	1.860052	-1.280095
F	-6.587026	-0.155266	-1.577019
O	2.802670	0.499213	-1.144718
O	3.039510	2.190554	0.863948
O	-1.617558	0.579001	1.348899
O	-2.252696	-2.266014	-2.133928
O	5.217445	2.503076	0.429208
O	3.970495	-0.585951	0.421806
N	-1.929093	-0.868932	-0.367102
N	-3.589013	0.699266	0.230844
C	3.807708	1.517639	-1.261821
C	-0.650373	-1.453558	-0.111948
C	-4.428609	0.127567	-0.695002
C	-2.326175	0.161827	0.470759
C	3.158054	2.616347	-2.099000
C	5.059261	0.990897	-1.946504
C	1.755900	-1.296302	-0.083855
C	0.506621	-0.740631	-0.350485
C	-2.689531	-1.405822	-1.414040
C	-4.030881	-0.862949	-1.504180
C	4.133922	2.100608	0.117006
C	-0.580443	-2.747138	0.374934
C	2.972936	-0.453427	-0.228799
C	1.815993	-2.607127	0.392969
C	-3.951128	1.843056	1.068195
C	0.650551	-3.326788	0.610707
C	-5.858093	0.621274	-0.785212
C	3.181722	2.659029	2.211086
C	3.610351	1.558112	3.124108
C	2.860168	1.115977	4.122760
H	2.238534	2.980974	-1.642614
H	3.843812	3.455532	-2.209498
H	2.923935	2.240724	-3.095239
H	5.580337	0.249284	-1.347346
H	4.792137	0.545810	-2.905184
H	5.750814	1.809261	-2.138059
H	0.445050	0.270164	-0.726178
H	-4.688480	-1.309439	-2.231665
H	-1.483388	-3.311010	0.565662
H	-4.466886	1.529968	1.973965
H	-3.041513	2.356602	1.356449
H	-4.568586	2.543371	0.518175
H	0.711153	-4.343535	0.971304
H	2.195663	3.029508	2.489546
H	3.886989	3.492398	2.242500
H	4.587136	1.124883	2.941953
H	3.200561	0.326596	4.778443
H	1.874978	1.519786	4.322645

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	1.718595
F2	C29	1.334120
F3	C29	1.335536
F4	C29	1.327146
O5	C13	1.435620
O5	C25	1.332449
O6	C23	1.328063
O6	C30	1.433344
O7	C16	1.203039
O8	C21	1.203742
O9	C23	1.197277
O10	C25	1.198321
N11	C14	1.428991
N11	C21	1.400927
N11	C16	1.386416
N12	C16	1.393255
N12	C15	1.374392
N12	C27	1.463058
C13	C18	1.520734
C13	C23	1.532133
C13	C17	1.526459
C14	C24	1.383941
C14	C20	1.379783
C15	C29	1.515028
C15	C22	1.339432
C17	H34	1.089360
C17	H33	1.089384
C17	H35	1.090136
C18	H37	1.090195
C18	H36	1.086508
C18	H38	1.088420
C19	C26	1.396150
C19	C20	1.393040
C19	C25	1.487489
C20	H39	1.080112
C21	C22	1.449847
C22	H40	1.077508
C24	C28	1.380916
C24	H41	1.081498
C26	C28	1.386931
C27	H43	1.083614
C27	H44	1.083613
C27	H42	1.088324
C28	H45	1.080499
C30	C31	1.493101
C30	H47	1.092196
C30	H46	1.089544
C31	H48	1.083963
C31	C32	1.324977
C32	H49	1.081161
C32	H50	1.083335

Total SCF energy

	Value	Units
Total Energy	-2093.78350835	Eh
Nuclear Repulsion	3556.78617417	Eh
Electronic Energy	-5650.56968252	Eh
One Electron Energy	-9950.64908941	Eh
Two Electron Energy	4300.07940689	Eh
Potential Energy	-4180.67897821	Eh
Kinetic Energy	2086.89546986	Eh
Virial Ratio	2.00330061
Dispersion correction	-0.027745172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.82689	-37.88944	-2.06255
y	20.07125	-19.12961	0.94164
z	6.76902	-6.67731	0.09170
μ [Debye]			5.76781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78350835	Eh
Final Single Point Energy	-2093.81125352
Nuclear Repulsion	3556.78617417	Eh
Dispersion correction	-0.027745172	Eh

Report data

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