butafenacil_CONF228_octanol

Title:	butafenacil_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364927
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_CONF228_octanol
Cl	3.367855	-3.526630	0.687621
F	-6.334263	0.743990	0.087107
F	-5.459496	2.268035	-1.168015
F	-6.180961	0.448230	-2.029153
O	3.011069	0.281191	-1.092467
O	2.716243	2.219216	0.650254
O	-1.630325	0.197468	1.602063
O	-2.027769	-2.037429	-2.312598
O	4.925576	2.609601	0.678516
O	3.882272	-0.531727	0.801849
N	-1.831265	-0.912331	-0.352871
N	-3.459083	0.643879	0.326146
C	3.963160	1.362802	-1.151692
C	-0.574351	-1.541305	-0.101272
C	-4.195299	0.308216	-0.783640
C	-2.270862	-0.007790	0.595899
C	3.437859	2.293387	-2.238785
C	5.351805	0.859098	-1.503207
C	1.823471	-1.397950	-0.006818
C	0.589238	-0.818278	-0.278606
C	-2.499786	-1.244563	-1.526101
C	-3.770557	-0.583813	-1.690069
C	3.948515	2.116138	0.182578
C	-0.526439	-2.860908	0.311420
C	3.030057	-0.531805	-0.047130
C	1.866440	-2.729690	0.402132
C	-3.872809	1.676755	1.280692
C	0.698703	-3.461674	0.546013
C	-5.553629	0.952295	-0.973617
C	2.483002	2.730994	1.977481
C	1.913493	1.628545	2.805822
C	2.486741	1.179275	3.913847
H	3.450131	1.785697	-3.203763
H	2.419914	2.626561	-2.037205
H	4.076644	3.172625	-2.315875
H	6.019574	1.701123	-1.679049
H	5.792581	0.237090	-0.727428
H	5.305404	0.280611	-2.426053
H	0.534337	0.213575	-0.599768
H	-4.352848	-0.846367	-2.558803
H	-1.437862	-3.426984	0.451404
H	-3.045612	1.880508	1.948545
H	-4.109426	2.602993	0.766936
H	-4.716764	1.349809	1.882213
H	0.741070	-4.498561	0.849396
H	1.771692	3.550674	1.864312
H	3.398545	3.130074	2.412778
H	0.976326	1.199128	2.464253
H	2.034494	0.389364	4.499888
H	3.420775	1.586202	4.283570

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	1.723620
F2	C29	1.333385
F3	C29	1.333350
F4	C29	1.327322
O5	C13	1.442174
O5	C25	1.324406
O6	C23	1.322059
O6	C30	1.441475
O7	C16	1.210283
O8	C21	1.212441
O9	C23	1.201711
O10	C25	1.202928
N11	C14	1.427846
N11	C21	1.390600
N11	C16	1.382608
N12	C27	1.466001
N12	C15	1.373430
N12	C16	1.381777
C13	C18	1.518425
C13	C23	1.532320
C13	C17	1.524369
C14	C24	1.383460
C14	C20	1.381360
C15	C29	1.515252
C15	C22	1.340796
C17	H33	1.090450
C17	H34	1.089886
C17	H35	1.089518
C18	H38	1.090158
C18	H37	1.087663
C18	H36	1.088964
C19	C26	1.393778
C19	C25	1.485827
C19	C20	1.390403
C20	H39	1.082072
C21	C22	1.441643
C22	H40	1.078284
C24	C28	1.384531
C24	H41	1.082003
C26	C28	1.385681
C27	H42	1.082496
C27	H43	1.085288
C27	H44	1.086730
C28	H45	1.081190
C30	H46	1.091167
C30	C31	1.491939
C30	H47	1.089480
C31	C32	1.325962
C31	H48	1.085979
C32	H50	1.083838
C32	H49	1.082558

Solvation input


CPCM Dielectric	-0.04652215Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81319109	Eh
Nuclear Repulsion	3594.93970440	Eh
Electronic Energy	-5688.75289549	Eh
One Electron Energy	-10027.03830956	Eh
Two Electron Energy	4338.28541407	Eh
Potential Energy	-4180.65453408	Eh
Kinetic Energy	2086.84134299	Eh
Virial Ratio	2.00334086
Dispersion correction	-0.029189541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.15820	-36.27340	-3.11520
y	17.53536	-16.21739	1.31797
z	7.56539	-7.84748	-0.28210
μ [Debye]			8.62756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81319109	Eh
Final Single Point Energy	-2093.84238063
CPCM Dielectric	-0.04652215	Eh
Nuclear Repulsion	3594.9397044	Eh
Dispersion correction	-0.029189541	Eh

Report data

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