butafenacil_CONF597_gas

Title:	butafenacil_CONF597_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365022
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_CONF597_gas
Cl	3.312989	-3.427306	-1.415555
F	-5.967344	1.850348	-0.408015
F	-6.706895	-0.123932	-0.023041
F	-5.911823	1.072669	1.588871
O	2.704076	0.016697	1.118361
O	3.361438	2.151332	-0.295868
O	-2.314642	-2.404734	1.217395
O	-1.541332	0.665319	-2.028853
O	5.421813	2.201204	0.580117
O	4.011111	-0.703500	-0.548361
N	-1.935532	-0.893053	-0.421689
N	-3.974816	-0.916836	0.763859
C	3.736665	0.858410	1.648090
C	-0.658735	-1.488971	-0.656739
C	-4.375790	0.180142	0.039200
C	-2.710897	-1.471318	0.570167
C	4.842588	0.036577	2.292830
C	3.035148	1.728827	2.688693
C	1.740415	-1.423487	-0.431490
C	0.484040	-0.871716	-0.193117
C	-2.287956	0.216773	-1.198105
C	-3.604123	0.746234	-0.898733
C	4.297436	1.787166	0.568758
C	-0.572100	-2.679627	-1.355520
C	2.954288	-0.686405	0.015559
C	1.817711	-2.630027	-1.127950
C	-4.779442	-1.525960	1.823343
C	0.663472	-3.254728	-1.578790
C	-5.753317	0.751841	0.303936
C	3.747967	3.022070	-1.367563
C	3.837278	4.446957	-0.928177
C	3.000302	5.385551	-1.347494
H	5.540699	0.692791	2.808511
H	4.411287	-0.641314	3.029873
H	5.406660	-0.544540	1.568116
H	3.745694	2.423631	3.134579
H	2.221084	2.304584	2.249296
H	2.628261	1.105591	3.485251
H	0.403964	0.059390	0.349495
H	-3.926083	1.603278	-1.466962
H	-1.466971	-3.165551	-1.720206
H	-5.808097	-1.658086	1.507149
H	-4.366957	-2.503761	2.037910
H	-4.746596	-0.933957	2.735706
H	0.737771	-4.194086	-2.107583
H	2.971293	2.898504	-2.121235
H	4.695801	2.682562	-1.790448
H	4.641937	4.699639	-0.247301
H	3.099029	6.414917	-1.030795
H	2.188460	5.165265	-2.030159

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	1.718786
F2	C29	1.326424
F3	C29	1.335366
F4	C29	1.333834
O5	C13	1.433643
O5	C25	1.331590
O6	C30	1.433918
O6	C23	1.325250
O7	C16	1.202991
O8	C21	1.203654
O9	C23	1.198240
O10	C25	1.197987
N11	C21	1.399549
N11	C16	1.385410
N11	C14	1.428488
N12	C15	1.374508
N12	C16	1.393721
N12	C27	1.463202
C13	C18	1.527287
C13	C17	1.521238
C13	C23	1.530363
C14	C24	1.383280
C14	C20	1.379088
C15	C29	1.514763
C15	C22	1.340018
C17	H34	1.090316
C17	H33	1.088073
C17	H35	1.086777
C18	H38	1.090176
C18	H36	1.089239
C18	H37	1.089617
C19	C26	1.395267
C19	C20	1.392749
C19	C25	1.488835
C20	H39	1.080647
C21	C22	1.449913
C22	H40	1.077528
C24	C28	1.381025
C24	H41	1.081625
C26	C28	1.387723
C27	H44	1.088096
C27	H42	1.084236
C27	H43	1.082718
C28	H45	1.080526
C30	H47	1.092010
C30	H46	1.089272
C30	C31	1.493767
C31	H48	1.083936
C31	C32	1.325637
C32	H49	1.081499
C32	H50	1.083349

Total SCF energy

	Value	Units
Total Energy	-2093.78498020	Eh
Nuclear Repulsion	3509.62633225	Eh
Electronic Energy	-5603.41131246	Eh
One Electron Energy	-9856.23203708	Eh
Two Electron Energy	4252.82072462	Eh
Potential Energy	-4180.69295564	Eh
Kinetic Energy	2086.90797544	Eh
Virial Ratio	2.00329531
Dispersion correction	-0.026738139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.81309	-36.08452	-2.27144
y	17.65668	-17.47457	0.18211
z	11.27884	-10.46356	0.81528
μ [Debye]			6.15161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7849802	Eh
Final Single Point Energy	-2093.81171834
Nuclear Repulsion	3509.62633225	Eh
Dispersion correction	-0.026738139	Eh

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