butafenacil_CONF7_water

Title:	butafenacil_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364628
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_CONF7_water
Cl	3.414238	-3.174884	0.652947
F	-6.122950	1.156865	-1.325855
F	-6.776295	-0.052815	0.342430
F	-5.989699	1.913649	0.671196
O	3.882134	-0.374290	0.023514
O	3.701595	2.240571	0.208713
O	-2.405299	-2.113477	-1.507658
O	-1.497769	0.629050	1.973922
O	5.101650	2.541988	-1.508888
O	2.624284	0.301985	-1.693268
N	-1.971955	-0.771730	0.257035
N	-4.095917	-0.801639	-0.745925
C	5.021596	0.391445	-0.414743
C	-0.664270	-1.336382	0.343838
C	-4.458682	0.241939	0.067752
C	-2.802612	-1.280566	-0.722088
C	5.663736	-0.237157	-1.638609
C	5.982739	0.372022	0.768006
C	1.694297	-1.187511	-0.104959
C	0.406225	-0.671007	-0.216452
C	-2.299774	0.242731	1.144968
C	-3.628287	0.769774	0.979999
C	4.602369	1.840009	-0.666235
C	-0.478883	-2.538038	1.004912
C	2.778188	-0.359445	-0.694604
C	1.872827	-2.407911	0.547131
C	-4.972005	-1.417422	-1.749138
C	0.789925	-3.080726	1.092817
C	-5.851724	0.819136	-0.065793
C	3.170972	3.560215	0.105447
C	1.918189	3.652815	0.904084
C	1.287234	2.663610	1.523423
H	5.044882	-0.174122	-2.530948
H	6.613389	0.251193	-1.850822
H	5.873714	-1.286874	-1.434875
H	6.859276	0.978221	0.543566
H	5.519788	0.759182	1.675139
H	6.318715	-0.647657	0.956464
H	0.248142	0.270541	-0.726474
H	-3.919658	1.587961	1.618666
H	-1.318559	-3.058867	1.445324
H	-4.723141	-2.469255	-1.831441
H	-6.009636	-1.369425	-1.447437
H	-4.846972	-0.946574	-2.721653
H	0.934767	-4.030546	1.587970
H	2.960983	3.810044	-0.938378
H	3.908159	4.282352	0.467426
H	1.508176	4.656597	0.942117
H	0.373495	2.861321	2.067044
H	1.640046	1.640397	1.529728

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	1.724933
F2	C29	1.332434
F3	C29	1.334832
F4	C29	1.326706
O5	C13	1.441108
O5	C25	1.317046
O6	C23	1.318096
O6	C30	1.426073
O7	C16	1.211907
O8	C21	1.216396
O9	C23	1.205039
O10	C25	1.207686
N11	C21	1.387451
N11	C16	1.381154
N11	C14	1.427027
N12	C16	1.379339
N12	C27	1.467363
N12	C15	1.372124
C13	C23	1.528835
C13	C17	1.518332
C13	C18	1.524162
C14	C24	1.383967
C14	C20	1.379351
C15	C29	1.513789
C15	C22	1.341775
C17	H34	1.088743
C17	H35	1.089727
C17	H33	1.087760
C18	H38	1.090019
C18	H36	1.089113
C18	H37	1.089544
C19	C26	1.395160
C19	C25	1.485999
C19	C20	1.392242
C20	H39	1.082416
C21	C22	1.438727
C22	H40	1.078064
C24	C28	1.382791
C24	H41	1.081795
C26	C28	1.386770
C27	H42	1.084002
C27	H43	1.081668
C27	H44	1.087712
C28	H45	1.080886
C30	H47	1.093597
C30	H46	1.093655
C30	C31	1.488577
C31	C32	1.326730
C31	H48	1.084959
C32	H50	1.082350
C32	H49	1.081449

Solvation input


CPCM Dielectric	-0.05655193Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80708552	Eh
Nuclear Repulsion	3564.71106285	Eh
Electronic Energy	-5658.51814837	Eh
One Electron Energy	-9966.92602878	Eh
Two Electron Energy	4308.40788041	Eh
Potential Energy	-4180.64371080	Eh
Kinetic Energy	2086.83662528	Eh
Virial Ratio	2.00334020
Dispersion correction	-0.029654898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.17088	-40.33653	-2.16565
y	8.66769	-9.34925	-0.68156
z	-1.13237	2.10237	0.97000
μ [Debye]			6.27544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80708552	Eh
Final Single Point Energy	-2093.83674042
CPCM Dielectric	-0.05655193	Eh
Nuclear Repulsion	3564.71106285	Eh
Dispersion correction	-0.029654898	Eh

Report data

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