butafenacil_CONF489_water

Title:	butafenacil_CONF489_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364679
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_CONF489_water
Cl	3.388533	-3.519479	0.376349
F	-5.749727	1.984900	-0.213533
F	-5.915120	1.082974	-2.147128
F	-6.618176	0.019858	-0.426773
O	2.827946	0.559967	-0.992276
O	3.362819	2.080658	1.101657
O	-2.121356	-0.837446	1.852122
O	-1.563831	-0.985359	-2.633291
O	5.491639	2.333951	0.468009
O	4.023671	-0.656696	0.448981
N	-1.866813	-0.927032	-0.386943
N	-3.831992	-0.058961	0.564085
C	3.875826	1.538545	-1.136778
C	-0.590565	-1.535033	-0.190528
C	-4.287219	0.201684	-0.705417
C	-2.584310	-0.617927	0.753109
C	3.219192	2.726905	-1.830021
C	5.013712	0.988288	-1.979792
C	1.809113	-1.339080	-0.114644
C	0.551396	-0.768283	-0.300845
C	-2.274770	-0.689427	-1.692422
C	-3.575202	-0.083965	-1.805124
C	4.356112	2.002176	0.238044
C	-0.507542	-2.887503	0.090465
C	3.011892	-0.469829	-0.178241
C	1.884156	-2.703331	0.175694
C	-4.590060	0.286347	1.772567
C	0.732977	-3.470928	0.269957
C	-5.655941	0.829786	-0.870543
C	3.650124	2.458571	2.446522
C	2.480190	2.143405	3.311061
C	1.366987	1.513905	2.957927
H	3.944417	3.530578	-1.950351
H	2.874714	2.435810	-2.822278
H	2.370557	3.111532	-1.265373
H	5.731341	1.776659	-2.199614
H	5.546850	0.169743	-1.500751
H	4.617699	0.633500	-2.931126
H	0.460309	0.287712	-0.514945
H	-3.941071	0.120431	-2.798338
H	-1.402101	-3.490876	0.167827
H	-4.600357	1.360636	1.935334
H	-5.602198	-0.100230	1.720397
H	-4.113376	-0.179089	2.624878
H	0.803425	-4.528336	0.482600
H	3.877908	3.527277	2.489650
H	4.532630	1.926335	2.812994
H	2.606812	2.474830	4.336372
H	0.589332	1.332780	3.687626
H	1.176460	1.153455	1.955163

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	1.723227
F2	C29	1.332196
F3	C29	1.327007
F4	C29	1.333721
O5	C25	1.325507
O5	C13	1.441023
O6	C30	1.426192
O6	C23	1.318567
O7	C16	1.212578
O8	C21	1.215831
O9	C23	1.205147
O10	C25	1.204999
N11	C14	1.427254
N11	C21	1.388222
N11	C16	1.382052
N12	C27	1.467765
N12	C15	1.373609
N12	C16	1.380175
C13	C18	1.519289
C13	C17	1.524452
C13	C23	1.528321
C14	C20	1.379910
C14	C24	1.383844
C15	C29	1.514985
C15	C22	1.340865
C17	H33	1.089184
C17	H35	1.089471
C17	H34	1.089943
C18	H36	1.088504
C18	H37	1.087995
C18	H38	1.089834
C19	C25	1.485368
C19	C26	1.396821
C19	C20	1.393676
C20	H39	1.081324
C21	C22	1.438892
C22	H40	1.078013
C24	H41	1.081795
C24	C28	1.382566
C26	C28	1.386832
C27	H43	1.084706
C27	H42	1.086598
C27	H44	1.081801
C28	H45	1.080875
C30	H47	1.093798
C30	H46	1.093562
C30	C31	1.488457
C31	H48	1.084960
C31	C32	1.326723
C32	H50	1.082479
C32	H49	1.081672

Solvation input


CPCM Dielectric	-0.05838439Eh
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	-2093.80653339	Eh
Nuclear Repulsion	3568.07685915	Eh
Electronic Energy	-5661.88339254	Eh
One Electron Energy	-9973.25958911	Eh
Two Electron Energy	4311.37619657	Eh
Potential Energy	-4180.62739992	Eh
Kinetic Energy	2086.82086653	Eh
Virial Ratio	2.00334752
Dispersion correction	-0.028619795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.81730	-34.45651	-3.63920
y	17.09534	-16.02411	1.07123
z	8.26254	-8.00270	0.25985
μ [Debye]			9.66514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80653339	Eh
Final Single Point Energy	-2093.83515318
CPCM Dielectric	-0.05838439	Eh
Nuclear Repulsion	3568.07685915	Eh
Dispersion correction	-0.028619795	Eh

Report data

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