butafenacil_CONF105_gas

Title:	butafenacil_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365129
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_CONF105_gas
Cl	3.488553	-3.382274	-0.566348
F	-5.664904	2.115684	0.291047
F	-6.156379	1.132779	-1.549091
F	-6.547005	0.143585	0.310951
O	3.792481	-0.238262	-0.452789
O	3.063619	2.266681	-0.010286
O	-1.812882	-0.799246	1.839315
O	-1.920821	-0.892470	-2.698199
O	4.789135	2.570638	1.393963
O	2.949882	-0.127175	1.617967
N	-1.869282	-0.883170	-0.422120
N	-3.657453	0.044632	0.812353
C	4.830943	0.703804	-0.136348
C	-0.577984	-1.494251	-0.432079
C	-4.302921	0.306608	-0.371953
C	-2.402962	-0.565117	0.817913
C	5.398756	1.127513	-1.487735
C	5.904996	0.066806	0.729865
C	1.784033	-1.353104	-0.034987
C	0.520189	-0.784187	0.011873
C	-2.464029	-0.612454	-1.660813
C	-3.768488	0.009157	-1.563431
C	4.230660	1.940857	0.543809
C	-0.428553	-2.787463	-0.903734
C	2.909671	-0.530764	0.489237
C	1.931958	-2.642564	-0.524637
C	-4.180483	0.443507	2.119311
C	0.827899	-3.364299	-0.948779
C	-5.680502	0.933408	-0.326676
C	2.300775	3.328153	0.573338
C	1.361408	2.783684	1.599558
C	0.041224	2.836950	1.482775
H	5.841700	0.269052	-1.992540
H	4.628717	1.545766	-2.134351
H	6.178555	1.875457	-1.348044
H	5.538700	-0.195953	1.719090
H	6.278197	-0.833726	0.242005
H	6.739810	0.753577	0.855919
H	0.407655	0.222359	0.394167
H	-4.280436	0.211630	-2.489369
H	-1.287924	-3.350236	-1.240747
H	-4.131594	1.522606	2.250125
H	-5.201041	0.102129	2.257224
H	-3.566202	-0.020400	2.880768
H	0.950748	-4.374351	-1.312562
H	1.752831	3.785091	-0.250812
H	2.964558	4.078756	1.006631
H	1.810260	2.322970	2.472352
H	-0.607901	2.437928	2.250487
H	-0.439497	3.289198	0.622952

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	1.723920
F2	C29	1.334017
F3	C29	1.326841
F4	C29	1.334622
O5	C13	1.437368
O5	C25	1.323754
O6	C23	1.332354
O6	C30	1.431527
O7	C16	1.202611
O8	C21	1.204016
O9	C23	1.196361
O10	C25	1.199388
N11	C16	1.386959
N11	C21	1.400490
N11	C14	1.428625
N12	C16	1.394838
N12	C27	1.463148
N12	C15	1.373987
C13	C18	1.519764
C13	C23	1.534032
C13	C17	1.525840
C14	C24	1.384625
C14	C20	1.381039
C15	C29	1.514152
C15	C22	1.339297
C17	H34	1.089040
C17	H35	1.089505
C17	H33	1.089946
C18	H38	1.088328
C18	H36	1.087098
C18	H37	1.090066
C19	C25	1.489334
C19	C26	1.387208
C19	C20	1.386782
C20	H39	1.082565
C21	C22	1.448274
C22	H40	1.077241
C24	C28	1.383272
C24	H41	1.081115
C26	C28	1.385548
C27	H43	1.084941
C27	H42	1.088098
C27	H44	1.082759
C28	H45	1.080572
C30	H47	1.091676
C30	C31	1.493983
C30	H46	1.090073
C31	H48	1.084202
C31	C32	1.326409
C32	H49	1.081649
C32	H50	1.083936

Total SCF energy

	Value	Units
Total Energy	-2093.78298101	Eh
Nuclear Repulsion	3596.75027245	Eh
Electronic Energy	-5690.53325346	Eh
One Electron Energy	-10030.24048604	Eh
Two Electron Energy	4339.70723257	Eh
Potential Energy	-4180.69868318	Eh
Kinetic Energy	2086.91570217	Eh
Virial Ratio	2.00329064
Dispersion correction	-0.030008453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.75490	-36.09697	-1.34207
y	14.36258	-14.05170	0.31087
z	7.45546	-7.80663	-0.35117
μ [Debye]			3.61357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78298101	Eh
Final Single Point Energy	-2093.81298946
Nuclear Repulsion	3596.75027245	Eh
Dispersion correction	-0.030008453	Eh

Report data

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