butafenacil_CONF797_water

Title:	butafenacil_CONF797_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364603
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_CONF797_water
Cl	3.445268	-3.767201	0.236402
F	-5.334675	1.928452	-1.946940
F	-6.319252	0.619352	-0.567978
F	-5.165553	2.297891	0.155993
O	3.380451	0.091986	-0.834396
O	2.501477	2.017663	0.675680
O	-1.996676	-1.134641	1.688238
O	-1.346869	-0.724570	-2.772554
O	4.564995	2.539984	1.367286
O	3.717611	-0.724247	1.226808
N	-1.693706	-0.956879	-0.544718
N	-3.620916	-0.096477	0.487482
C	4.274260	1.211480	-0.636373
C	-0.452152	-1.648158	-0.400009
C	-3.970648	0.470373	-0.712460
C	-2.412060	-0.747174	0.617246
C	4.065181	2.098445	-1.858181
C	5.723078	0.771610	-0.537684
C	1.923024	-1.556542	-0.084054
C	0.712423	-0.911653	-0.299359
C	-2.041305	-0.485824	-1.803520
C	-3.247968	0.300049	-1.829688
C	3.816682	1.985766	0.603414
C	-0.421606	-3.030401	-0.339977
C	3.119975	-0.713426	0.181201
C	1.948649	-2.943526	-0.005731
C	-4.393963	0.043648	1.726581
C	0.786285	-3.682830	-0.153547
C	-5.211536	1.336129	-0.766550
C	1.860055	2.664556	1.793099
C	0.401843	2.685840	1.482713
C	-0.494585	1.959477	2.137367
H	3.019276	2.372217	-1.991623
H	4.648700	3.012547	-1.756018
H	4.407444	1.581809	-2.754896
H	5.947656	0.217991	0.370339
H	5.969907	0.146812	-1.395705
H	6.374488	1.643494	-0.573046
H	0.670400	0.168189	-0.351686
H	-3.529956	0.744556	-2.770713
H	-1.333300	-3.605307	-0.431453
H	-5.453466	0.114548	1.519153
H	-4.256717	-0.849170	2.325445
H	-4.067994	0.908990	2.299574
H	0.816409	-4.762544	-0.113405
H	2.252978	3.676669	1.906837
H	2.069124	2.100794	2.704019
H	0.089173	3.337714	0.673299
H	-1.547674	2.014123	1.893779
H	-0.213480	1.301403	2.950759

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	1.725380
F2	C29	1.326397
F3	C29	1.334254
F4	C29	1.333486
O5	C13	1.446159
O5	C25	1.322109
O6	C23	1.317575
O6	C30	1.441707
O7	C16	1.212311
O8	C21	1.215840
O9	C23	1.204421
O10	C25	1.204400
N11	C21	1.388272
N11	C14	1.428378
N11	C16	1.382089
N12	C16	1.378977
N12	C27	1.467175
N12	C15	1.372404
C13	C23	1.531655
C13	C17	1.524216
C13	C18	1.517333
C14	C24	1.383883
C14	C20	1.381595
C15	C22	1.341445
C15	C29	1.514022
C17	H35	1.090025
C17	H33	1.089346
C17	H34	1.089272
C18	H37	1.089723
C18	H36	1.086938
C18	H38	1.088929
C19	C25	1.487917
C19	C26	1.389430
C19	C20	1.388450
C20	H39	1.081926
C21	C22	1.440249
C22	H40	1.078254
C24	H41	1.081698
C24	C28	1.385431
C26	C28	1.385464
C27	H43	1.083789
C27	H42	1.081943
C27	H44	1.087839
C28	H45	1.080880
C30	H46	1.091649
C30	H47	1.091473
C30	C31	1.491031
C31	H48	1.085289
C31	C32	1.326559
C32	H50	1.083369
C32	H49	1.082274

Solvation input


CPCM Dielectric	-0.05925181Eh
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	-2093.80537905	Eh
Nuclear Repulsion	3632.44301651	Eh
Electronic Energy	-5726.24839555	Eh
One Electron Energy	-10101.58223839	Eh
Two Electron Energy	4375.33384284	Eh
Potential Energy	-4180.62971639	Eh
Kinetic Energy	2086.82433735	Eh
Virial Ratio	2.00334529
Dispersion correction	-0.030847604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.26588	-29.62721	-3.36133
y	14.14831	-13.24656	0.90175
z	6.70252	-7.27629	-0.57377
μ [Debye]			8.96534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80537905	Eh
Final Single Point Energy	-2093.83622665
CPCM Dielectric	-0.05925181	Eh
Nuclear Repulsion	3632.44301651	Eh
Dispersion correction	-0.030847604	Eh

Report data

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