butafenacil_CONF547_water

Title:	butafenacil_CONF547_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364667
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_CONF547_water
Cl	3.442561	-3.639419	0.280020
F	-5.459322	2.158017	0.048881
F	-5.594821	1.595242	-2.013082
F	-6.454019	0.327901	-0.514122
O	3.249471	0.231585	-0.975747
O	2.713973	2.134107	0.706734
O	-2.013472	-0.967388	1.798217
O	-1.429242	-0.793770	-2.684857
O	4.888048	2.596961	1.025854
O	3.860223	-0.624826	1.003353
N	-1.737195	-0.886738	-0.440890
N	-3.687393	-0.045749	0.564568
C	4.209424	1.308213	-0.900809
C	-0.482073	-1.549439	-0.282035
C	-4.101689	0.376313	-0.674281
C	-2.454855	-0.647728	0.715161
C	3.849589	2.236382	-2.055095
C	5.632870	0.801463	-1.047090
C	1.905351	-1.435993	-0.077454
C	0.681373	-0.804648	-0.266006
C	-2.127818	-0.531465	-1.724825
C	-3.389036	0.158724	-1.789745
C	3.996948	2.072584	0.408251
C	-0.441742	-2.926773	-0.149880
C	3.121535	-0.590620	0.052303
C	1.939764	-2.818210	0.073578
C	-4.448638	0.177769	1.799323
C	0.774236	-3.565627	0.021216
C	-5.416276	1.120978	-0.786132
C	2.253724	2.673250	1.962093
C	1.351924	1.655334	2.574742
C	0.042912	1.823638	2.708583
H	4.001433	1.724040	-3.005188
H	2.814646	2.572572	-2.002631
H	4.496431	3.112544	-2.040329
H	6.312902	1.643875	-1.161111
H	5.970238	0.207212	-0.201726
H	5.710091	0.196886	-1.950289
H	0.634077	0.271337	-0.371100
H	-3.724144	0.488971	-2.759715
H	-1.354026	-3.507331	-0.177624
H	-4.146843	-0.560215	2.531863
H	-4.259221	1.168765	2.205047
H	-5.509513	0.035842	1.632690
H	0.810460	-4.641563	0.117493
H	1.725584	3.602147	1.745993
H	3.098931	2.897143	2.613162
H	1.823574	0.739173	2.916054
H	-0.578877	1.066839	3.167386
H	-0.454150	2.725554	2.371204

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	1.724935
F2	C29	1.332122
F3	C29	1.327483
F4	C29	1.334118
O5	C25	1.322602
O5	C13	1.444387
O6	C30	1.441676
O6	C23	1.318674
O7	C16	1.212440
O8	C21	1.215925
O9	C23	1.204352
O10	C25	1.204710
N11	C21	1.388270
N11	C14	1.428194
N11	C16	1.381527
N12	C16	1.379930
N12	C27	1.467676
N12	C15	1.372780
C13	C18	1.518022
C13	C23	1.530702
C13	C17	1.524256
C14	C24	1.384247
C14	C20	1.381513
C15	C22	1.341447
C15	C29	1.514984
C17	H34	1.089442
C17	H35	1.089166
C17	H33	1.090059
C18	H36	1.088624
C18	H37	1.087010
C18	H38	1.089608
C19	C25	1.486807
C19	C26	1.390870
C19	C20	1.390061
C20	H39	1.082139
C21	C22	1.439183
C22	H40	1.078055
C24	C28	1.384200
C24	H41	1.081702
C26	C28	1.385579
C27	H43	1.087458
C27	H44	1.083220
C27	H42	1.082735
C28	H45	1.080842
C30	H47	1.090135
C30	H46	1.090175
C30	C31	1.491555
C31	H48	1.085495
C31	C32	1.326556
C32	H49	1.081604
C32	H50	1.083673

Solvation input


CPCM Dielectric	-0.05702278Eh
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	-2093.80447450	Eh
Nuclear Repulsion	3612.13686348	Eh
Electronic Energy	-5705.94133798	Eh
One Electron Energy	-10061.25164308	Eh
Two Electron Energy	4355.31030510	Eh
Potential Energy	-4180.63231214	Eh
Kinetic Energy	2086.82783763	Eh
Virial Ratio	2.00334318
Dispersion correction	-0.030188230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.19564	-31.74410	-3.54846
y	14.43900	-13.60080	0.83820
z	7.46149	-7.76888	-0.30738
μ [Debye]			9.30056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8044745	Eh
Final Single Point Energy	-2093.83466273
CPCM Dielectric	-0.05702278	Eh
Nuclear Repulsion	3612.13686348	Eh
Dispersion correction	-0.030188230	Eh

Report data

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