butafenacil_CONF214_water

Title:	butafenacil_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364728
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_CONF214_water
Cl	3.212551	-1.800740	-1.661283
F	-7.083727	-1.167069	0.944784
F	-6.681370	0.896061	1.443391
F	-7.185279	0.345488	-0.565767
O	3.314859	-0.226227	0.749820
O	4.586407	1.675027	-0.598893
O	-2.238927	-1.802807	1.589986
O	-2.686210	0.309265	-2.387749
O	5.049074	2.786434	1.288566
O	1.964537	1.551722	0.710655
N	-2.457880	-0.719673	-0.379988
N	-4.246087	-0.840900	1.139457
C	4.371324	0.479059	1.429336
C	-1.083995	-0.986966	-0.657902
C	-5.047588	-0.252775	0.193546
C	-2.941192	-1.166532	0.834691
C	5.591941	-0.425513	1.297291
C	4.020900	0.700619	2.890299
C	1.240968	-0.466009	-0.300718
C	-0.107547	-0.218193	-0.058234
C	-3.199363	-0.053059	-1.346485
C	-4.583885	0.138631	-1.003117
C	4.683510	1.792948	0.714339
C	-0.739040	-2.002652	-1.532370
C	2.205437	0.402936	0.424847
C	1.581374	-1.477863	-1.201420
C	-4.703477	-1.252988	2.471364
C	0.594442	-2.236056	-1.814056
C	-6.513929	-0.043625	0.510602
C	4.907204	2.806700	-1.408280
C	6.367259	2.941226	-1.677308
C	7.323578	2.097255	-1.315400
H	6.458855	0.051875	1.752024
H	5.413268	-1.365196	1.820646
H	5.824683	-0.646697	0.256253
H	4.891487	1.069986	3.430142
H	3.207455	1.408807	3.033889
H	3.737878	-0.250436	3.341139
H	-0.391132	0.574812	0.621359
H	-5.217262	0.604523	-1.740844
H	-1.501210	-2.609493	-2.002635
H	-5.470888	-0.587283	2.843714
H	-5.069813	-2.276654	2.463774
H	-3.871659	-1.183083	3.162298
H	0.865377	-3.011802	-2.516149
H	4.511986	3.723717	-0.965804
H	4.370004	2.651483	-2.345238
H	6.619746	3.828427	-2.249122
H	8.354511	2.293641	-1.577003
H	7.138014	1.191478	-0.751428

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	1.725243
F2	C29	1.332408
F3	C29	1.334594
F4	C29	1.326910
O5	C13	1.440586
O5	C25	1.316158
O6	C23	1.322086
O6	C30	1.427831
O7	C16	1.211814
O8	C21	1.216074
O9	C23	1.204321
O10	C25	1.208068
N11	C21	1.388628
N11	C16	1.381564
N11	C14	1.426969
N12	C27	1.467310
N12	C16	1.379010
N12	C15	1.372240
C13	C18	1.518650
C13	C17	1.524989
C13	C23	1.528066
C14	C24	1.383946
C14	C20	1.379878
C15	C29	1.514736
C15	C22	1.341723
C17	H35	1.089427
C17	H33	1.089138
C17	H34	1.090334
C18	H37	1.088045
C18	H36	1.088937
C18	H38	1.089892
C19	C26	1.396778
C19	C20	1.392374
C19	C25	1.487182
C20	H39	1.082185
C21	C22	1.439287
C22	H40	1.078176
C24	C28	1.382750
C24	H41	1.081808
C26	C28	1.387161
C27	H43	1.087268
C27	H44	1.083604
C27	H42	1.082002
C28	H45	1.080797
C30	C31	1.490716
C30	H47	1.091131
C30	H46	1.092201
C31	C32	1.325824
C31	H48	1.085286
C32	H49	1.081585
C32	H50	1.083019

Solvation input


CPCM Dielectric	-0.05846132Eh
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	-2093.80601098	Eh
Nuclear Repulsion	3489.10485665	Eh
Electronic Energy	-5582.91086764	Eh
One Electron Energy	-9815.67073009	Eh
Two Electron Energy	4232.75986246	Eh
Potential Energy	-4180.63005315	Eh
Kinetic Energy	2086.82404217	Eh
Virial Ratio	2.00334574
Dispersion correction	-0.028049231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.89387	-54.40538	-1.51151
y	7.55321	-9.20751	-1.65430
z	8.66530	-8.30732	0.35798
μ [Debye]			5.76799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80601098	Eh
Final Single Point Energy	-2093.83406021
CPCM Dielectric	-0.05846132	Eh
Nuclear Repulsion	3489.10485665	Eh
Dispersion correction	-0.028049231	Eh

Report data

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