butafenacil_CONF602_gas

Title:	butafenacil_CONF602_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365019
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_CONF602_gas
Cl	3.460314	-2.817104	0.261180
F	-6.875175	-0.543965	-1.320824
F	-6.759666	0.143362	0.704765
F	-6.319462	1.489256	-0.925225
O	3.816101	-0.179551	-0.613526
O	4.172488	1.858900	1.069111
O	-1.880721	0.400111	1.515789
O	-2.442387	-2.373734	-2.033914
O	4.960714	3.151467	-0.577353
O	2.197272	1.290642	-1.033828
N	-2.140776	-0.972138	-0.267486
N	-3.904195	0.406219	0.483829
C	4.847992	0.770420	-0.919695
C	-0.779979	-1.387536	-0.142736
C	-4.727779	-0.183752	-0.444546
C	-2.589885	-0.028007	0.643691
C	4.929533	1.022731	-2.416928
C	6.132025	0.123257	-0.406313
C	1.579885	-0.887750	-0.351132
C	0.239220	-0.518620	-0.463511
C	-2.909682	-1.560008	-1.279514
C	-4.289093	-1.115835	-1.301522
C	4.639839	2.078593	-0.152456
C	-0.483397	-2.667140	0.292763
C	2.553090	0.189228	-0.703985
C	1.867266	-2.186617	0.080729
C	-4.337275	1.453096	1.409797
C	0.834851	-3.061713	0.396144
C	-6.184577	0.231885	-0.495514
C	3.900885	3.010350	1.873223
C	3.332057	2.534157	3.164803
C	3.812669	2.887295	4.348059
H	5.806302	1.625465	-2.645648
H	5.028364	0.072440	-2.942067
H	4.057777	1.547801	-2.799059
H	6.975043	0.796131	-0.559340
H	6.064680	-0.113133	0.654686
H	6.332418	-0.798786	-0.952152
H	0.010916	0.481045	-0.805752
H	-4.935796	-1.576423	-2.029906
H	-1.272608	-3.360256	0.549832
H	-3.462930	2.005044	1.733186
H	-5.007864	2.149021	0.919582
H	-4.820759	1.033645	2.289979
H	1.073184	-4.061666	0.729051
H	3.187095	3.651852	1.348241
H	4.812590	3.590858	2.032563
H	2.456499	1.896378	3.101084
H	3.350826	2.558090	5.268328
H	4.685481	3.521515	4.444786

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	1.722753
F2	C29	1.326652
F3	C29	1.333879
F4	C29	1.335600
O5	C25	1.318855
O5	C13	1.435613
O6	C23	1.326238
O6	C30	1.430455
O7	C16	1.202811
O8	C21	1.204007
O9	C23	1.197730
O10	C25	1.203543
N11	C14	1.428246
N11	C21	1.400360
N11	C16	1.386840
N12	C16	1.393384
N12	C15	1.374131
N12	C27	1.463191
C13	C17	1.520532
C13	C18	1.526801
C13	C23	1.530784
C14	C20	1.377199
C14	C24	1.383838
C15	C29	1.515788
C15	C22	1.340012
C17	H33	1.088267
C17	H34	1.090225
C17	H35	1.087052
C18	H37	1.089098
C18	H36	1.089429
C18	H38	1.090074
C19	C26	1.398623
C19	C20	1.395087
C19	C25	1.493826
C20	H39	1.081010
C21	C22	1.449327
C22	H40	1.077455
C24	C28	1.379911
C24	H41	1.081364
C26	C28	1.389662
C27	H42	1.083377
C27	H43	1.083657
C27	H44	1.088309
C28	H45	1.080526
C30	H47	1.092513
C30	H46	1.093905
C30	C31	1.489464
C31	H48	1.085092
C31	C32	1.325062
C32	H49	1.081004
C32	H50	1.083232

Total SCF energy

	Value	Units
Total Energy	-2093.78463399	Eh
Nuclear Repulsion	3495.21147256	Eh
Electronic Energy	-5588.99610655	Eh
One Electron Energy	-9827.46548696	Eh
Two Electron Energy	4238.46938041	Eh
Potential Energy	-4180.67474415	Eh
Kinetic Energy	2086.89011016	Eh
Virial Ratio	2.00330373
Dispersion correction	-0.026834823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.77577	-46.68546	-0.90968
y	16.84431	-17.06185	-0.21754
z	10.63677	-9.59181	1.04496
μ [Debye]			3.56468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78463399	Eh
Final Single Point Energy	-2093.81146882
Nuclear Repulsion	3495.21147256	Eh
Dispersion correction	-0.026834823	Eh

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