butafenacil_CONF817_water

Title:	butafenacil_CONF817_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364594
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_CONF817_water
Cl	3.195181	-3.163011	-0.152854
F	-6.888902	0.116128	-1.519912
F	-6.960608	0.056445	0.619612
F	-6.228315	1.815389	-0.395664
O	2.185455	1.003948	-0.046389
O	5.468717	2.275674	-0.085297
O	-2.131379	-0.407506	1.805723
O	-2.545230	-1.819463	-2.472175
O	4.516154	0.851557	1.354093
O	3.513652	-0.394269	-1.180324
N	-2.327999	-1.066688	-0.345298
N	-4.067037	0.098066	0.724388
C	3.112537	2.099028	-0.153434
C	-0.990098	-1.563302	-0.295811
C	-4.835505	-0.083339	-0.399138
C	-2.804031	-0.454814	0.798289
C	2.552600	3.172549	0.774343
C	3.193455	2.619043	-1.580621
C	1.377400	-1.139937	-0.419000
C	0.062595	-0.681784	-0.439239
C	-3.045526	-1.254469	-1.519032
C	-4.385795	-0.729502	-1.485504
C	4.442615	1.642126	0.447285
C	-0.757125	-2.914643	-0.112437
C	2.484487	-0.163105	-0.599525
C	1.604108	-2.506129	-0.243500
C	-4.538497	0.764191	1.944035
C	0.543267	-3.384563	-0.083105
C	-6.241961	0.480671	-0.419468
C	6.770190	2.064269	0.500964
C	6.913055	2.814023	1.782842
C	7.253611	2.239699	2.928654
H	2.413425	2.795464	1.787154
H	3.232575	4.022211	0.815305
H	1.593577	3.528281	0.397751
H	3.711078	3.576315	-1.601127
H	3.703512	1.944132	-2.263358
H	2.183903	2.790418	-1.953981
H	-0.143633	0.369605	-0.586807
H	-4.992986	-0.869259	-2.365362
H	-1.581120	-3.603798	0.013735
H	-3.684992	1.185367	2.462940
H	-5.197429	1.591558	1.709035
H	-5.041635	0.060770	2.605638
H	0.730948	-4.437870	0.070468
H	7.461381	2.448152	-0.248635
H	6.963142	0.997961	0.628365
H	6.755366	3.886851	1.734271
H	7.390464	2.820588	3.831266
H	7.419036	1.171534	3.005717

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	1.723724
F2	C29	1.327555
F3	C29	1.332707
F4	C29	1.335000
O5	C25	1.325667
O5	C13	1.438798
O6	C30	1.442992
O6	C23	1.318299
O7	C16	1.212280
O8	C21	1.215729
O9	C23	1.205283
O10	C25	1.204137
N11	C16	1.381589
N11	C14	1.427954
N11	C21	1.388437
N12	C16	1.380696
N12	C27	1.467493
N12	C15	1.373230
C13	C23	1.529291
C13	C17	1.525368
C13	C18	1.521127
C14	C24	1.383483
C14	C20	1.380510
C15	C29	1.515467
C15	C22	1.341625
C17	H35	1.089996
C17	H34	1.089022
C17	H33	1.089655
C18	H36	1.088450
C18	H38	1.089937
C18	H37	1.087103
C19	C20	1.392489
C19	C25	1.487425
C19	C26	1.395950
C20	H39	1.081538
C21	C22	1.439804
C22	H40	1.078129
C24	C28	1.383006
C24	H41	1.081583
C26	C28	1.386635
C27	H42	1.084031
C27	H43	1.083491
C27	H44	1.088884
C28	H45	1.080863
C30	H47	1.091089
C30	H46	1.089500
C30	C31	1.491896
C31	C32	1.326164
C31	H48	1.085442
C32	H49	1.082067
C32	H50	1.083642

Solvation input


CPCM Dielectric	-0.06262695Eh
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	-2093.80604549	Eh
Nuclear Repulsion	3465.61645711	Eh
Electronic Energy	-5559.42250260	Eh
One Electron Energy	-9769.42820214	Eh
Two Electron Energy	4210.00569954	Eh
Potential Energy	-4180.61044751	Eh
Kinetic Energy	2086.80440202	Eh
Virial Ratio	2.00335520
Dispersion correction	-0.026636202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.20879	-47.31848	-2.10969
y	25.28004	-22.81921	2.46083
z	11.02246	-10.34235	0.68011
μ [Debye]			8.41833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80604549	Eh
Final Single Point Energy	-2093.83268169
CPCM Dielectric	-0.06262695	Eh
Nuclear Repulsion	3465.61645711	Eh
Dispersion correction	-0.026636202	Eh

Report data

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