butafenacil_CONF24_water

Title:	butafenacil_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364723
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_CONF24_water
Cl	3.442322	-3.280117	-0.120102
F	-6.550111	0.456412	0.538519
F	-5.801468	2.078961	-0.672969
F	-6.505111	0.282642	-1.595676
O	3.898788	-0.403387	0.040774
O	3.409692	1.958739	1.059949
O	-1.654665	0.136492	1.648330
O	-2.285968	-1.977551	-2.302559
O	4.863412	2.948944	-0.322725
O	2.705001	0.731158	-1.466015
N	-1.965071	-0.893207	-0.336518
N	-3.634573	0.486134	0.581061
C	4.976305	0.557078	-0.002963
C	-0.651327	-1.445262	-0.243588
C	-4.443128	0.159125	-0.480294
C	-2.377230	-0.072264	0.697060
C	5.769247	0.440153	-1.292387
C	5.855563	0.222477	1.196409
C	1.734866	-1.169999	-0.446819
C	0.443519	-0.652839	-0.522690
C	-2.729108	-1.240270	-1.442975
C	-4.045852	-0.661952	-1.463445
C	4.404698	1.962391	0.195825
C	-0.482936	-2.777659	0.092987
C	2.830486	-0.197194	-0.702673
C	1.894346	-2.519498	-0.131122
C	-4.068168	1.347573	1.688795
C	0.790503	-3.316811	0.131774
C	-5.837916	0.751585	-0.548411
C	2.658918	3.169076	1.272771
C	1.388383	2.773502	1.942655
C	0.993494	3.261484	3.110786
H	5.202556	0.722832	-2.176978
H	6.654253	1.073267	-1.240651
H	6.111802	-0.587464	-1.412204
H	6.286713	-0.771060	1.074473
H	6.675399	0.936716	1.262037
H	5.300701	0.250092	2.133276
H	0.298630	0.386275	-0.788158
H	-4.682356	-0.912529	-2.296551
H	-1.335569	-3.405121	0.315871
H	-4.697729	0.801212	2.387189
H	-3.192423	1.700950	2.217854
H	-4.587217	2.223822	1.318542
H	0.921137	-4.363617	0.366791
H	2.454087	3.641479	0.308933
H	3.238986	3.863741	1.882782
H	0.758519	2.068350	1.407182
H	0.047426	2.973864	3.550245
H	1.598882	3.965568	3.669684

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	1.724788
F2	C29	1.332579
F3	C29	1.333705
F4	C29	1.327336
O5	C13	1.444108
O5	C25	1.317763
O6	C23	1.317862
O6	C30	1.440094
O7	C16	1.212680
O8	C21	1.216076
O9	C23	1.205238
O10	C25	1.208418
N11	C14	1.428049
N11	C21	1.388687
N11	C16	1.382789
N12	C15	1.373743
N12	C27	1.468726
N12	C16	1.380643
C13	C18	1.524318
C13	C17	1.518237
C13	C23	1.530084
C14	C24	1.384529
C14	C20	1.380043
C15	C29	1.516932
C15	C22	1.341112
C17	H33	1.087910
C17	H35	1.089815
C17	H34	1.089379
C18	H38	1.089199
C18	H36	1.089897
C18	H37	1.089300
C19	C25	1.487345
C19	C26	1.395079
C19	C20	1.393122
C20	H39	1.082231
C21	C22	1.438293
C22	H40	1.077957
C24	H41	1.081836
C24	C28	1.383415
C26	C28	1.386828
C27	H44	1.083657
C27	H43	1.082455
C27	H42	1.087479
C28	H45	1.080787
C30	H47	1.091399
C30	C31	1.489793
C30	H46	1.092751
C31	C32	1.326120
C31	H48	1.086600
C32	H50	1.083788
C32	H49	1.082079

Solvation input


CPCM Dielectric	-0.05622527Eh
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	-2093.80547012	Eh
Nuclear Repulsion	3558.53722191	Eh
Electronic Energy	-5652.34269203	Eh
One Electron Energy	-9954.17265901	Eh
Two Electron Energy	4301.82996698	Eh
Potential Energy	-4180.60444566	Eh
Kinetic Energy	2086.79897554	Eh
Virial Ratio	2.00335753
Dispersion correction	-0.028619457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.44548	-40.46418	-2.01870
y	15.30050	-15.36409	-0.06359
z	14.98176	-12.79878	2.18298
μ [Debye]			7.55926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80547012	Eh
Final Single Point Energy	-2093.83408958
CPCM Dielectric	-0.05622527	Eh
Nuclear Repulsion	3558.53722191	Eh
Dispersion correction	-0.028619457	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License