butafenacil_CONF463_water

Title:	butafenacil_CONF463_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364685
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_CONF463_water
Cl	3.337470	-2.146615	-1.452637
F	-6.549649	0.326227	1.805352
F	-6.635767	1.400466	-0.041212
F	-7.141841	-0.681303	-0.008633
O	3.536138	-0.393959	0.821534
O	4.769906	1.355475	-0.739030
O	-2.470807	-2.518556	1.116309
O	-2.070084	1.060419	-1.620186
O	5.369959	2.608407	1.016209
O	2.206632	1.395871	0.708183
N	-2.284508	-0.741450	-0.258813
N	-4.335442	-1.256569	0.768825
C	4.629067	0.348843	1.395296
C	-0.921803	-1.095470	-0.500407
C	-4.863120	-0.117126	0.211388
C	-3.002692	-1.568758	0.583949
C	5.830538	-0.585804	1.300395
C	4.338421	0.709169	2.841965
C	1.425059	-0.664195	-0.156157
C	0.087283	-0.359812	0.085589
C	-2.775322	0.397063	-0.885228
C	-4.148920	0.699134	-0.577299
C	4.936663	1.585685	0.549895
C	-0.618853	-2.145823	-1.350441
C	2.423161	0.226457	0.494405
C	1.723004	-1.725669	-1.013572
C	-5.128234	-2.187322	1.579486
C	0.703364	-2.457860	-1.605366
C	-6.311145	0.231574	0.497591
C	5.049316	2.419504	-1.667343
C	4.025821	3.503891	-1.606348
C	4.340416	4.789392	-1.524415
H	5.657920	-1.476640	1.904458
H	6.026902	-0.894307	0.274201
H	6.718451	-0.086541	1.685852
H	4.034520	-0.186492	3.383075
H	5.239672	1.088190	3.320511
H	3.557562	1.458994	2.948513
H	-0.160947	0.458194	0.748669
H	-4.565843	1.594058	-1.010296
H	-1.406038	-2.716254	-1.825017
H	-5.996339	-2.532835	1.027151
H	-4.521417	-3.054076	1.804718
H	-5.429470	-1.736772	2.520335
H	0.942545	-3.267151	-2.280716
H	5.023906	1.927402	-2.639417
H	6.057508	2.806753	-1.509721
H	2.987762	3.195505	-1.681982
H	3.579616	5.558915	-1.536059
H	5.369191	5.121322	-1.447540

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	1.725246
F2	C29	1.332697
F3	C29	1.327402
F4	C29	1.334040
O5	C13	1.440643
O5	C25	1.315541
O6	C23	1.319899
O6	C30	1.439442
O7	C16	1.211786
O8	C21	1.215551
O9	C23	1.204639
O10	C25	1.208352
N11	C21	1.389067
N11	C16	1.382199
N11	C14	1.428518
N12	C27	1.466967
N12	C16	1.381254
N12	C15	1.373867
C13	C18	1.518934
C13	C17	1.525157
C13	C23	1.529410
C14	C24	1.384766
C14	C20	1.379434
C15	C29	1.516667
C15	C22	1.341040
C17	H34	1.089407
C17	H35	1.089142
C17	H33	1.090082
C18	H37	1.088539
C18	H36	1.089663
C18	H38	1.087810
C19	C26	1.396660
C19	C20	1.393103
C19	C25	1.487515
C20	H39	1.081863
C21	C22	1.439736
C22	H40	1.078054
C24	C28	1.382249
C24	H41	1.081792
C26	C28	1.387800
C27	H43	1.081767
C27	H44	1.085788
C27	H42	1.085384
C28	H45	1.080859
C30	C31	1.492366
C30	H46	1.089834
C30	H47	1.091447
C31	C32	1.325970
C31	H48	1.085536
C32	H50	1.083727
C32	H49	1.082182

Solvation input


CPCM Dielectric	-0.05833684Eh
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	-2093.80434873	Eh
Nuclear Repulsion	3500.23822560	Eh
Electronic Energy	-5594.04257432	Eh
One Electron Energy	-9838.45792328	Eh
Two Electron Energy	4244.41534896	Eh
Potential Energy	-4180.62407336	Eh
Kinetic Energy	2086.81972464	Eh
Virial Ratio	2.00334702
Dispersion correction	-0.027852717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.68137	-47.43048	-1.74911
y	8.67464	-10.78449	-2.10985
z	5.69671	-5.75088	-0.05417
μ [Debye]			6.96740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80434873	Eh
Final Single Point Energy	-2093.83220144
CPCM Dielectric	-0.05833684	Eh
Nuclear Repulsion	3500.2382256	Eh
Dispersion correction	-0.027852717	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License