butafenacil_CONF459_water

Title:	butafenacil_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364686
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_CONF459_water
Cl	3.293369	-3.091052	-0.510944
F	-6.566749	0.978558	-1.239357
F	-6.993819	-0.523365	0.223216
F	-6.318398	1.432582	0.840105
O	3.652230	-0.246395	0.007382
O	3.608554	2.420448	-0.077992
O	-2.461767	-1.923712	1.694237
O	-1.922550	0.088873	-2.320415
O	4.890484	2.532053	1.754346
O	2.342766	0.411542	1.691995
N	-2.189513	-0.888237	-0.293839
N	-4.199760	-0.688363	0.906601
C	4.797823	0.465578	0.516411
C	-0.857691	-1.399809	-0.354330
C	-4.726430	0.006903	-0.153658
C	-2.926956	-1.215809	0.826843
C	5.799546	0.470946	-0.632284
C	5.376784	-0.244247	1.727830
C	1.488669	-1.132765	0.113203
C	0.179495	-0.663675	0.180842
C	-2.646795	-0.143381	-1.371599
C	-4.014390	0.290673	-1.255087
C	4.424839	1.913845	0.831839
C	-0.615507	-2.624850	-0.951237
C	2.533948	-0.255301	0.703417
C	1.723544	-2.376707	-0.473511
C	-4.936687	-1.007366	2.134388
C	0.675749	-3.117565	-0.999628
C	-6.165917	0.475985	-0.078308
C	3.200373	3.781726	0.063476
C	4.199190	4.760698	-0.453237
C	5.339164	4.487786	-1.073058
H	6.684174	1.040567	-0.350414
H	6.114189	-0.548944	-0.853803
H	5.380984	0.909807	-1.537240
H	6.331307	0.204016	1.998264
H	4.727673	-0.207529	2.600140
H	5.564054	-1.288173	1.477915
H	-0.023886	0.293796	0.642457
H	-4.431031	0.839425	-2.084228
H	-1.428196	-3.204269	-1.368377
H	-5.649091	-0.229946	2.376747
H	-5.444815	-1.965259	2.049760
H	-4.236579	-1.051765	2.960425
H	0.865239	-4.084876	-1.443255
H	2.950197	4.002896	1.103798
H	2.273979	3.863351	-0.507106
H	3.905833	5.794053	-0.297439
H	5.981278	5.288451	-1.414847
H	5.686514	3.480376	-1.267659

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	1.725120
F2	C29	1.327133
F3	C29	1.332306
F4	C29	1.334845
O5	C25	1.317231
O5	C13	1.441665
O6	C23	1.323163
O6	C30	1.428182
O7	C16	1.212394
O8	C21	1.216028
O9	C23	1.204170
O10	C25	1.207691
N11	C14	1.427976
N11	C16	1.380961
N11	C21	1.387618
N12	C15	1.372926
N12	C16	1.380069
N12	C27	1.467067
C13	C17	1.524132
C13	C18	1.518744
C13	C23	1.528427
C14	C24	1.384080
C14	C20	1.379876
C15	C29	1.515862
C15	C22	1.341891
C17	H33	1.089259
C17	H35	1.089375
C17	H34	1.090067
C18	H36	1.088664
C18	H38	1.089637
C18	H37	1.087942
C19	C26	1.395275
C19	C20	1.392321
C19	C25	1.486911
C20	H39	1.082221
C21	C22	1.439546
C22	H40	1.078051
C24	C28	1.382914
C24	H41	1.081756
C26	C28	1.386919
C27	H44	1.083725
C27	H43	1.087619
C27	H42	1.081961
C28	H45	1.080926
C30	H46	1.092600
C30	C31	1.490977
C30	H47	1.091069
C31	H48	1.085428
C31	C32	1.325971
C32	H49	1.081755
C32	H50	1.083234

Solvation input


CPCM Dielectric	-0.05940678Eh
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	-2093.80671375	Eh
Nuclear Repulsion	3490.06986333	Eh
Electronic Energy	-5583.87657707	Eh
One Electron Energy	-9817.46510280	Eh
Two Electron Energy	4233.58852573	Eh
Potential Energy	-4180.61538722	Eh
Kinetic Energy	2086.80867347	Eh
Virial Ratio	2.00335347
Dispersion correction	-0.027841279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.15212	-49.19202	-2.03991
y	14.77282	-15.21420	-0.44138
z	3.99796	-4.76526	-0.76730
μ [Debye]			5.65216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80671375	Eh
Final Single Point Energy	-2093.83455503
CPCM Dielectric	-0.05940678	Eh
Nuclear Repulsion	3490.06986333	Eh
Dispersion correction	-0.027841279	Eh

Report data

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