butafenacil_CONF440_water

Title:	butafenacil_CONF440_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364692
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_CONF440_water
Cl	3.163670	-3.426055	0.432809
F	-6.616150	0.572793	0.374439
F	-6.113865	1.817090	-1.317636
F	-6.755568	-0.204002	-1.616962
O	2.594731	0.670615	-1.004968
O	3.202004	2.143522	1.146622
O	-1.859975	0.381966	1.411383
O	-2.355161	-2.133388	-2.328592
O	5.345381	2.222902	0.501871
O	3.821969	-0.610163	0.343855
N	-2.101501	-0.883458	-0.449702
N	-3.776356	0.624649	0.221542
C	3.650118	1.648733	-1.118926
C	-0.815363	-1.461310	-0.220782
C	-4.598542	0.100121	-0.743692
C	-2.539764	0.060746	0.460998
C	2.984774	2.885467	-1.710199
C	4.753855	1.143339	-2.031792
C	1.587616	-1.261835	-0.164095
C	0.328504	-0.707094	-0.394198
C	-2.835159	-1.343953	-1.538495
C	-4.181039	-0.836604	-1.607443
C	4.182816	2.007812	0.270858
C	-0.728312	-2.787612	0.167213
C	2.791579	-0.395734	-0.244218
C	1.664463	-2.609093	0.202701
C	-4.136810	1.748650	1.091818
C	0.512617	-3.364164	0.359815
C	-6.033994	0.580086	-0.824602
C	3.545568	2.413007	2.519912
C	3.995223	1.168355	3.210312
C	5.161320	1.058270	3.832070
H	3.708500	3.696674	-1.781350
H	2.624112	2.670418	-2.716057
H	2.145229	3.227464	-1.106157
H	5.284946	0.284358	-1.627256
H	4.327729	0.864714	-2.995160
H	5.479494	1.934441	-2.213163
H	0.240521	0.328039	-0.693575
H	-4.825737	-1.249476	-2.366837
H	-1.621879	-3.378768	0.316551
H	-4.820253	2.421285	0.589534
H	-4.571515	1.406369	2.027855
H	-3.242375	2.322536	1.307262
H	0.582630	-4.405572	0.640334
H	2.619219	2.782731	2.958129
H	4.291903	3.205889	2.583467
H	3.294010	0.339807	3.211225
H	5.433984	0.153954	4.360482
H	5.877826	1.870806	3.853454

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	1.722788
F2	C29	1.332913
F3	C29	1.334032
F4	C29	1.327892
O5	C13	1.443448
O5	C25	1.324609
O6	C23	1.321882
O6	C30	1.441036
O7	C16	1.211828
O8	C21	1.215672
O9	C23	1.204653
O10	C25	1.205617
N11	C14	1.428450
N11	C21	1.391323
N11	C16	1.383102
N12	C16	1.380031
N12	C15	1.372150
N12	C27	1.466522
C13	C18	1.518876
C13	C23	1.531080
C13	C17	1.523745
C14	C24	1.384628
C14	C20	1.381067
C15	C29	1.515729
C15	C22	1.340831
C17	H33	1.089449
C17	H35	1.089341
C17	H34	1.089988
C18	H37	1.089630
C18	H36	1.087913
C18	H38	1.088710
C19	C26	1.398409
C19	C20	1.395008
C19	C25	1.485287
C20	H39	1.081142
C21	C22	1.439983
C22	H40	1.078322
C24	C28	1.381815
C24	H41	1.081771
C26	C28	1.386206
C27	H44	1.084332
C27	H42	1.082507
C27	H43	1.087332
C28	H45	1.080798
C30	H47	1.090742
C30	H46	1.089428
C30	C31	1.492649
C31	C32	1.326078
C31	H48	1.085446
C32	H50	1.083537
C32	H49	1.082290

Solvation input


CPCM Dielectric	-0.05973791Eh
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	-2093.80497846	Eh
Nuclear Repulsion	3532.68818346	Eh
Electronic Energy	-5626.49316192	Eh
One Electron Energy	-9902.93863091	Eh
Two Electron Energy	4276.44546899	Eh
Potential Energy	-4180.60587561	Eh
Kinetic Energy	2086.80089715	Eh
Virial Ratio	2.00335637
Dispersion correction	-0.027588250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.91056	-43.39056	-3.48000
y	20.52912	-18.87206	1.65706
z	8.03826	-7.90547	0.13280
μ [Debye]			9.80286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80497846	Eh
Final Single Point Energy	-2093.83256671
CPCM Dielectric	-0.05973791	Eh
Nuclear Repulsion	3532.68818346	Eh
Dispersion correction	-0.027588250	Eh

Report data

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