butafenacil_CONF787_water

Title:	butafenacil_CONF787_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364605
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_CONF787_water
Cl	3.504359	-3.823044	0.144431
F	-5.094349	2.175092	-1.695365
F	-6.146352	0.918633	-0.316965
F	-4.812601	2.454758	0.409500
O	3.368029	0.065120	-0.826134
O	2.350035	1.939291	0.650549
O	-1.909989	-1.276574	1.710957
O	-1.364560	-0.749162	-2.749435
O	4.362100	2.598745	1.378972
O	3.722295	-0.776509	1.223413
N	-1.665809	-1.045107	-0.523538
N	-3.498900	-0.095941	0.598805
C	4.201126	1.225628	-0.607000
C	-0.423783	-1.742972	-0.424148
C	-3.829990	0.554831	-0.563166
C	-2.332286	-0.827915	0.667127
C	3.984789	2.093931	-1.841279
C	5.667447	0.863495	-0.459638
C	1.950942	-1.627367	-0.110446
C	0.730806	-0.995368	-0.300251
C	-2.017044	-0.504718	-1.753088
C	-3.161483	0.368082	-1.711110
C	3.666155	1.986357	0.610102
C	-0.374995	-3.125185	-0.417641
C	3.127937	-0.763260	0.176402
C	1.996119	-3.015425	-0.079209
C	-4.199199	0.079071	1.875225
C	0.844007	-3.765204	-0.255395
C	-4.984086	1.533414	-0.539566
C	1.631700	2.598464	1.712187
C	0.209135	2.673844	1.274035
C	-0.786969	2.050066	1.889207
H	2.932340	2.328340	-1.997884
H	4.533434	3.029184	-1.737164
H	4.363013	1.580752	-2.725706
H	5.896591	0.348827	0.469928
H	5.968206	0.228084	-1.292452
H	6.274107	1.766761	-0.505305
H	0.669883	0.084705	-0.311197
H	-3.433154	0.873777	-2.623897
H	-1.277991	-3.710017	-0.528949
H	-5.254409	0.260353	1.720149
H	-4.124133	-0.841769	2.441918
H	-3.762955	0.888761	2.456361
H	0.889961	-4.845121	-0.253952
H	2.042242	3.597570	1.870716
H	1.743185	2.022346	2.632317
H	0.007137	3.293958	0.406430
H	-1.808804	2.163077	1.549116
H	-0.624130	1.427438	2.760515

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	1.725413
F2	C29	1.326567
F3	C29	1.333555
F4	C29	1.333795
O5	C13	1.445285
O5	C25	1.322473
O6	C23	1.317582
O6	C30	1.441385
O7	C16	1.212110
O8	C21	1.215811
O9	C23	1.204375
O10	C25	1.204022
N11	C21	1.388229
N11	C14	1.428119
N11	C16	1.381683
N12	C16	1.378928
N12	C27	1.466389
N12	C15	1.372334
C13	C23	1.531744
C13	C17	1.524532
C13	C18	1.517548
C14	C24	1.383089
C14	C20	1.381064
C15	C22	1.341474
C15	C29	1.513314
C17	H35	1.090237
C17	H33	1.089551
C17	H34	1.089289
C18	H37	1.089854
C18	H36	1.086960
C18	H38	1.089041
C19	C25	1.488046
C19	C26	1.389144
C19	C20	1.387148
C20	H39	1.081845
C21	C22	1.439890
C22	H40	1.078292
C24	H41	1.081582
C24	C28	1.386331
C26	C28	1.385847
C27	H43	1.083846
C27	H42	1.081841
C27	H44	1.087946
C28	H45	1.080895
C30	H46	1.091737
C30	H47	1.091320
C30	C31	1.490420
C31	C32	1.326559
C31	H48	1.085395
C32	H50	1.083217
C32	H49	1.082857

Solvation input


CPCM Dielectric	-0.05928971Eh
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	-2093.80427749	Eh
Nuclear Repulsion	3656.20015279	Eh
Electronic Energy	-5750.00443028	Eh
One Electron Energy	-10148.82936024	Eh
Two Electron Energy	4398.82492995	Eh
Potential Energy	-4180.64151661	Eh
Kinetic Energy	2086.83723912	Eh
Virial Ratio	2.00333856
Dispersion correction	-0.031661483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.36533	-27.63305	-3.26772
y	13.79506	-12.78461	1.01045
z	5.59210	-6.11727	-0.52516
μ [Debye]			8.79579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80427749	Eh
Final Single Point Energy	-2093.83593898
CPCM Dielectric	-0.05928971	Eh
Nuclear Repulsion	3656.20015279	Eh
Dispersion correction	-0.031661483	Eh

Report data

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