butafenacil_CONF9_gas

Title:	butafenacil_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364981
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_CONF9_gas
Cl	3.446254	-3.106704	-0.162461
F	-6.549857	0.365700	-1.657690
F	-6.680417	0.191106	0.474238
F	-5.952597	2.013778	-0.425574
O	3.909447	-0.302683	-0.241092
O	3.700701	1.843004	1.259045
O	-1.811822	-0.058262	1.731841
O	-2.243184	-1.698949	-2.470233
O	5.020149	3.043696	-0.094305
O	2.481039	1.057436	-1.284576
N	-2.025966	-0.871457	-0.365675
N	-3.776254	0.336982	0.648383
C	4.981272	0.646899	-0.327512
C	-0.696108	-1.384517	-0.291311
C	-4.531208	0.132400	-0.483028
C	-2.489150	-0.188241	0.745258
C	5.480912	0.797549	-1.756675
C	6.074109	0.069430	0.568857
C	1.683092	-1.019417	-0.484011
C	0.371629	-0.552881	-0.543201
C	-2.733250	-1.094829	-1.552052
C	-4.072818	-0.543654	-1.544978
C	4.556856	1.997016	0.256832
C	-0.482176	-2.717117	0.009774
C	2.726675	0.017492	-0.733894
C	1.889417	-2.370040	-0.192461
C	-4.241701	1.118009	1.794726
C	0.807790	-3.207740	0.048149
C	-5.941738	0.683290	-0.521925
C	3.181805	3.008709	1.879814
C	1.948777	2.666479	2.645584
C	1.342266	1.489518	2.694836
H	4.752554	1.276679	-2.405703
H	6.387452	1.399646	-1.771876
H	5.723660	-0.184722	-2.162673
H	6.405344	-0.893288	0.179379
H	6.932316	0.739659	0.591056
H	5.721047	-0.077289	1.588916
H	0.202106	0.487469	-0.784317
H	-4.671161	-0.704175	-2.426450
H	-1.317455	-3.375791	0.205172
H	-4.445118	2.146918	1.510153
H	-5.126590	0.676360	2.243838
H	-3.452847	1.120313	2.536016
H	0.983681	-4.251734	0.263916
H	2.954652	3.771530	1.128880
H	3.937492	3.441039	2.544756
H	1.528863	3.507167	3.189220
H	0.431715	1.357653	3.260791
H	1.710697	0.615961	2.175773

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	1.722590
F2	C29	1.326889
F3	C29	1.334254
F4	C29	1.334016
O5	C13	1.434567
O5	C25	1.320725
O6	C30	1.418970
O6	C23	1.327084
O7	C16	1.203750
O8	C21	1.203404
O9	C23	1.197279
O10	C25	1.202111
N11	C14	1.427334
N11	C21	1.399155
N11	C16	1.384014
N12	C27	1.463129
N12	C15	1.375464
N12	C16	1.393514
C13	C17	1.521461
C13	C18	1.526840
C13	C23	1.531144
C14	C24	1.382838
C14	C20	1.376637
C15	C29	1.514790
C15	C22	1.339742
C17	H33	1.086880
C17	H34	1.088378
C17	H35	1.090237
C18	H37	1.089137
C18	H36	1.090062
C18	H38	1.089357
C19	C25	1.492209
C19	C26	1.397052
C19	C20	1.393232
C20	H39	1.081297
C21	C22	1.448546
C22	H40	1.077392
C24	C28	1.380651
C24	H41	1.081537
C26	C28	1.389083
C27	H44	1.082500
C27	H42	1.086745
C27	H43	1.086179
C28	H45	1.080471
C30	H46	1.094256
C30	H47	1.095500
C30	C31	1.491269
C31	C32	1.324960
C31	H48	1.085645
C32	H50	1.080865
C32	H49	1.080184

Total SCF energy

	Value	Units
Total Energy	-2093.78437430	Eh
Nuclear Repulsion	3566.33031891	Eh
Electronic Energy	-5660.11469321	Eh
One Electron Energy	-9969.62623897	Eh
Two Electron Energy	4309.51154576	Eh
Potential Energy	-4180.69601416	Eh
Kinetic Energy	2086.91163986	Eh
Virial Ratio	2.00329326
Dispersion correction	-0.029422743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.14897	-41.24706	-1.09809
y	12.23788	-12.48366	-0.24578
z	13.13670	-11.88869	1.24801
μ [Debye]			4.27124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7843743	Eh
Final Single Point Energy	-2093.81379705
Nuclear Repulsion	3566.33031891	Eh
Dispersion correction	-0.029422743	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License