butafenacil_CONF138_water

Title:	butafenacil_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/290747
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF138_water
Cl	3.443623	-3.293281	-0.364436
F	-5.767450	2.058434	-0.731137
F	-6.759226	0.182051	-0.435823
F	-5.910604	1.241274	1.244446
O	3.822494	-0.382191	-0.137543
O	3.416776	2.156287	-0.715798
O	-2.520114	-2.277967	1.330148
O	-1.442168	0.389055	-2.167857
O	4.772298	2.818036	0.939578
O	2.530927	0.404784	1.506796
N	-1.986093	-0.954987	-0.424280
N	-4.121823	-0.873181	0.550709
C	4.891179	0.536476	0.168298
C	-0.673675	-1.515489	-0.424803
C	-4.407356	0.212303	-0.238305
C	-2.857089	-1.421844	0.541318
C	5.849599	0.426641	-1.011414
C	5.591512	0.163925	1.462992
C	1.668287	-1.267910	0.071998
C	0.370690	-0.767377	0.079962
C	-2.261522	0.060586	-1.331976
C	-3.549911	0.678659	-1.158502
C	4.341688	1.963656	0.207555
C	-0.450272	-2.787806	-0.921327
C	2.717797	-0.345678	0.579349
C	1.884473	-2.557722	-0.411171
C	-5.053698	-1.469545	1.513793
C	0.829092	-3.314768	-0.896700
C	-5.726569	0.927328	-0.038310
C	2.777294	3.446484	-0.783237
C	1.783812	3.611635	0.318265
C	1.816831	4.614825	1.184887
H	6.661764	1.142983	-0.895634
H	6.284750	-0.572130	-1.044532
H	5.352348	0.622042	-1.960857
H	6.490458	0.766139	1.582300
H	4.971828	0.304082	2.345612
H	5.901106	-0.879895	1.418118
H	0.181683	0.225074	0.468991
H	-3.778562	1.529282	-1.780369
H	-1.265977	-3.376664	-1.318946
H	-4.892051	-2.541627	1.537641
H	-4.903944	-1.064662	2.511900
H	-6.080113	-1.320570	1.206731
H	1.003455	-4.318032	-1.259212
H	2.281330	3.444950	-1.753221
H	3.520932	4.244736	-0.782527
H	0.989541	2.872723	0.365752
H	1.058584	4.725569	1.948858
H	2.595141	5.368239	1.156446

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	1.724581
F2	C29	1.327057
F3	C29	1.334105
F4	C29	1.333377
O5	C13	1.442073
O5	C25	1.317430
O6	C30	1.441559
O6	C23	1.321041
O7	C16	1.211921
O8	C21	1.215701
O9	C23	1.204677
O10	C25	1.207589
N11	C14	1.427096
N11	C21	1.389662
N11	C16	1.381654
N12	C27	1.466824
N12	C16	1.378648
N12	C15	1.371987
C13	C23	1.529812
C13	C17	1.523927
C13	C18	1.518385
C14	C24	1.383920
C14	C20	1.380274
C15	C29	1.513797
C15	C22	1.341440
C17	H34	1.089953
C17	H35	1.089441
C17	H33	1.089111
C18	H38	1.089689
C18	H36	1.088577
C18	H37	1.087506
C19	C25	1.486401
C19	C26	1.394204
C19	C20	1.390811
C20	H39	1.082602
C21	C22	1.439463
C22	H40	1.078220
C24	C28	1.383860
C24	H41	1.081771
C26	C28	1.386610
C27	H43	1.087462
C27	H42	1.084462
C27	H44	1.081669
C28	H45	1.080905
C30	C31	1.492511
C30	H47	1.090965
C30	H46	1.089427
C31	C32	1.326090
C31	H48	1.085869
C32	H50	1.083609
C32	H49	1.082060

Solvation input


CPCM Dielectric	-0.05870292Eh
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	-2093.80546445	Eh
Nuclear Repulsion	3548.53881076	Eh
Electronic Energy	-5642.34427521	Eh
One Electron Energy	-9934.73268153	Eh
Two Electron Energy	4292.38840632	Eh
Potential Energy	-4180.63992410	Eh
Kinetic Energy	2086.83445965	Eh
Virial Ratio	2.00334047
Dispersion correction	-0.028367111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.41403	-39.63569	-2.22166
y	11.73571	-12.49379	-0.75808
z	4.13092	-5.12991	-0.99900
μ [Debye]			6.48456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80546445	Eh
CPCM Dielectric	-0.05870292	Eh
Nuclear Repulsion	3548.53881076	Eh
Dispersion correction	-0.028367111	Eh

Report data

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