butafenacil_CONF278_water

Title:	butafenacil_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364717
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_CONF278_water
Cl	3.254500	-2.200326	0.616839
F	-7.248935	-1.081349	-0.715531
F	-6.965315	0.931427	0.014446
F	-6.725976	0.496250	-2.067960
O	3.261554	0.341559	-0.858038
O	4.722425	1.134604	1.209038
O	-2.818058	-0.997991	1.977447
O	-2.017967	-0.564344	-2.456803
O	5.150930	3.103990	0.236387
O	2.009029	1.797577	0.288419
N	-2.427504	-0.805638	-0.239012
N	-4.604733	-0.608276	0.625602
C	4.308287	1.298104	-1.114246
C	-1.053474	-1.121708	-0.017000
C	-5.040228	-0.278735	-0.633880
C	-3.260499	-0.812113	0.864333
C	3.870607	2.314280	-2.154375
C	5.478779	0.468755	-1.633184
C	1.251896	-0.435983	0.029727
C	-0.098163	-0.128829	-0.107419
C	-2.820706	-0.536976	-1.543949
C	-4.218069	-0.230326	-1.692344
C	4.748869	1.969942	0.185538
C	-0.683754	-2.429749	0.245651
C	2.210148	0.688387	-0.143813
C	1.615476	-1.750904	0.319899
C	-5.483117	-0.682639	1.798880
C	0.650517	-2.739663	0.434915
C	-6.510255	0.022309	-0.846866
C	5.152379	1.611642	2.484737
C	6.631879	1.572948	2.661976
C	7.522002	1.070807	1.817038
H	4.719511	2.925201	-2.456656
H	3.513965	1.790659	-3.040963
H	3.083711	2.978458	-1.803413
H	5.763521	-0.316460	-0.933831
H	5.212471	0.007321	-2.584202
H	6.342319	1.110228	-1.802631
H	-0.396299	0.891591	-0.310406
H	-4.565873	0.024839	-2.680214
H	-1.429437	-3.211185	0.309186
H	-6.444095	-1.109607	1.537911
H	-5.035659	-1.347829	2.527404
H	-5.616869	0.296220	2.253813
H	0.938231	-3.755452	0.666587
H	4.674318	0.953765	3.212292
H	4.769507	2.617888	2.669660
H	6.963492	1.995553	3.605010
H	8.576198	1.088420	2.058584
H	7.256980	0.627202	0.865090

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	1.725269
F2	C29	1.334525
F3	C29	1.332454
F4	C29	1.327489
O5	C13	1.440927
O5	C25	1.317521
O6	C30	1.428227
O6	C23	1.321378
O7	C16	1.212158
O8	C21	1.215912
O9	C23	1.204285
O10	C25	1.207301
N11	C14	1.427287
N11	C16	1.382495
N11	C21	1.389118
N12	C15	1.372788
N12	C16	1.380401
N12	C27	1.467539
C13	C17	1.518567
C13	C23	1.528044
C13	C18	1.525506
C14	C24	1.384431
C14	C20	1.380798
C15	C22	1.341132
C15	C29	1.515576
C17	H33	1.088686
C17	H35	1.087893
C17	H34	1.089684
C18	H38	1.088991
C18	H36	1.089374
C18	H37	1.090081
C19	C26	1.394779
C19	C20	1.391335
C19	C25	1.487471
C20	H39	1.082287
C21	C22	1.438290
C22	H40	1.077944
C24	C28	1.382804
C24	H41	1.081999
C26	C28	1.386369
C27	H43	1.083256
C27	H42	1.083460
C27	H44	1.087667
C28	H45	1.080869
C30	C31	1.490581
C30	H47	1.092391
C30	H46	1.091183
C31	H48	1.085300
C31	C32	1.326041
C32	H50	1.083156
C32	H49	1.081658

Solvation input


CPCM Dielectric	-0.05840853Eh
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	-2093.80578379	Eh
Nuclear Repulsion	3485.99475234	Eh
Electronic Energy	-5579.80053613	Eh
One Electron Energy	-9809.52531527	Eh
Two Electron Energy	4229.72477914	Eh
Potential Energy	-4180.61904146	Eh
Kinetic Energy	2086.81325767	Eh
Virial Ratio	2.00335082
Dispersion correction	-0.028163376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.26548	-53.14984	-1.88436
y	10.01516	-11.73388	-1.71872
z	5.67731	-5.22292	0.45439
μ [Debye]			6.58483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80578379	Eh
Final Single Point Energy	-2093.83394717
CPCM Dielectric	-0.05840853	Eh
Nuclear Repulsion	3485.99475234	Eh
Dispersion correction	-0.028163376	Eh

Report data

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