butafenacil_CONF683_water

Title:	butafenacil_CONF683_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364633
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_CONF683_water
Cl	3.304916	-2.811830	-0.095369
F	-6.932681	0.218651	0.430527
F	-6.190136	2.000890	-0.536806
F	-6.778791	0.305257	-1.703931
O	2.291025	1.272148	0.041506
O	4.736452	1.111799	1.062513
O	-2.129934	-0.151214	1.784404
O	-2.389913	-1.584049	-2.497260
O	5.550179	2.450358	-0.531652
O	3.504594	-0.051908	-1.291563
N	-2.258401	-0.834530	-0.362600
N	-4.046172	0.308860	0.646495
C	3.169726	2.399546	-0.149718
C	-0.912927	-1.304063	-0.277402
C	-4.770392	0.121953	-0.504766
C	-2.775607	-0.219780	0.761008
C	2.788665	3.389305	0.944844
C	2.966449	3.010467	-1.525402
C	1.443918	-0.843559	-0.390449
C	0.124482	-0.403958	-0.421116
C	-2.930512	-1.026257	-1.562226
C	-4.274999	-0.513870	-1.576661
C	4.621594	1.976844	0.074239
C	-0.657547	-2.648751	-0.074831
C	2.532701	0.144160	-0.607152
C	1.695144	-2.200886	-0.194232
C	-4.574865	0.967617	1.846433
C	0.650790	-3.096934	-0.027155
C	-6.182116	0.666728	-0.574808
C	6.047366	0.586668	1.349407
C	5.869278	-0.511854	2.338902
C	6.469324	-0.531729	3.521070
H	3.437266	4.262838	0.895946
H	1.761754	3.725778	0.801757
H	2.876344	2.952245	1.938918
H	3.508141	3.951679	-1.599452
H	3.300135	2.364352	-2.335017
H	1.908715	3.229405	-1.670342
H	-0.095864	0.643032	-0.582624
H	-4.847502	-0.654062	-2.479223
H	-1.471923	-3.349740	0.049517
H	-3.745533	1.357244	2.423730
H	-5.196756	1.814640	1.585337
H	-5.132943	0.268250	2.464713
H	0.855513	-4.144815	0.141607
H	6.689348	1.378394	1.739690
H	6.489334	0.204414	0.425897
H	5.235834	-1.338279	2.030993
H	6.353175	-1.367712	4.198187
H	7.114195	0.275506	3.848040

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	1.724643
F2	C29	1.332223
F3	C29	1.334727
F4	C29	1.327253
O5	C25	1.323451
O5	C13	1.442119
O6	C30	1.441030
O6	C23	1.318401
O7	C16	1.211996
O8	C21	1.215594
O9	C23	1.205649
O10	C25	1.204756
N11	C16	1.381273
N11	C14	1.427592
N11	C21	1.388379
N12	C16	1.380909
N12	C27	1.467422
N12	C15	1.372891
C13	C23	1.528645
C13	C17	1.524105
C13	C18	1.518898
C14	C24	1.383633
C14	C20	1.380963
C15	C29	1.514810
C15	C22	1.341135
C17	H35	1.089446
C17	H34	1.090062
C17	H33	1.089098
C18	H37	1.088250
C18	H38	1.089836
C18	H36	1.088482
C19	C26	1.394257
C19	C20	1.391079
C19	C25	1.485933
C20	H39	1.082047
C21	C22	1.438886
C22	H40	1.077976
C24	C28	1.383794
C24	H41	1.081691
C26	C28	1.386179
C27	H42	1.082992
C27	H43	1.082759
C27	H44	1.087582
C28	H45	1.080947
C30	H46	1.091463
C30	C31	1.489150
C30	H47	1.092852
C31	H48	1.085835
C31	C32	1.325885
C32	H49	1.082056
C32	H50	1.083696

Solvation input


CPCM Dielectric	-0.05919300Eh
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	-2093.80712150	Eh
Nuclear Repulsion	3502.75003343	Eh
Electronic Energy	-5596.55715493	Eh
One Electron Energy	-9842.61955414	Eh
Two Electron Energy	4246.06239921	Eh
Potential Energy	-4180.62906427	Eh
Kinetic Energy	2086.82194278	Eh
Virial Ratio	2.00334728
Dispersion correction	-0.027353572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.36328	-44.43554	-3.07227
y	15.95444	-15.06703	0.88741
z	15.00271	-12.92532	2.07739
μ [Debye]			9.69284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8071215	Eh
Final Single Point Energy	-2093.83447507
CPCM Dielectric	-0.059193	Eh
Nuclear Repulsion	3502.75003343	Eh
Dispersion correction	-0.027353572	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License