butafenacil_CONF349_octanol

Title:	butafenacil_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364902
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_CONF349_octanol
Cl	3.214241	-2.701767	0.378833
F	-6.796152	0.307103	-1.943826
F	-7.250452	-1.227951	-0.517585
F	-6.902026	0.800106	0.135908
O	3.437205	0.010150	-0.466585
O	4.779941	3.117090	0.411724
O	-2.687926	-1.202882	1.897414
O	-2.114761	-0.812444	-2.571900
O	4.524813	1.330031	1.732835
O	1.921234	1.471667	0.265845
N	-2.415789	-1.043101	-0.337921
N	-4.533636	-0.766801	0.644884
C	4.438983	1.027612	-0.654403
C	-1.046000	-1.413307	-0.179487
C	-5.032414	-0.450767	-0.594143
C	-3.183354	-1.010757	0.810648
C	4.122965	1.845041	-1.896588
C	5.744633	0.260801	-0.831659
C	1.278194	-0.790073	-0.012078
C	-0.066851	-0.443678	-0.136651
C	-2.867945	-0.766112	-1.622615
C	-4.268828	-0.432774	-1.697256
C	4.558101	1.835058	0.642226
C	-0.710960	-2.752842	-0.087734
C	2.238889	0.348023	-0.037824
C	1.604254	-2.143571	0.111288
C	-5.333353	-0.783473	1.872978
C	0.612716	-3.114023	0.073220
C	-6.508908	-0.136621	-0.726651
C	4.978472	3.977549	1.532624
C	6.370636	3.952463	2.065466
C	7.408551	3.305439	1.554444
H	4.962250	2.490581	-2.150609
H	3.968148	1.169264	-2.738229
H	3.236829	2.467510	-1.790231
H	5.955364	-0.379924	0.024160
H	5.697998	-0.358713	-1.727624
H	6.574796	0.956408	-0.950941
H	-0.343623	0.599534	-0.214065
H	-4.665817	-0.187498	-2.669417
H	-1.477230	-3.515798	-0.131965
H	-5.364068	0.201644	2.335579
H	-6.339776	-1.135339	1.682644
H	-4.886504	-1.482019	2.571498
H	0.875180	-4.158333	0.170076
H	4.260828	3.750262	2.324560
H	4.740177	4.978712	1.168322
H	6.500865	4.558848	2.956493
H	8.380275	3.370562	2.026079
H	7.348856	2.689027	0.665596

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	1.724883
F2	C29	1.326995
F3	C29	1.335888
F4	C29	1.332669
O5	C25	1.316797
O5	C13	1.440161
O6	C30	1.426962
O6	C23	1.321344
O7	C16	1.209719
O8	C21	1.212673
O9	C23	1.202326
O10	C25	1.206522
N11	C14	1.427752
N11	C16	1.381815
N11	C21	1.389823
N12	C27	1.465619
N12	C15	1.372532
N12	C16	1.382119
C13	C17	1.520224
C13	C18	1.524513
C13	C23	1.532124
C14	C24	1.383844
C14	C20	1.378676
C15	C29	1.515348
C15	C22	1.341732
C17	H35	1.088125
C17	H33	1.088875
C17	H34	1.090414
C18	H37	1.090287
C18	H38	1.089618
C18	H36	1.089662
C19	C26	1.397673
C19	C20	1.394509
C19	C25	1.489584
C20	H39	1.082075
C21	C22	1.441929
C22	H40	1.078359
C24	C28	1.381476
C24	H41	1.082233
C26	C28	1.387939
C27	H42	1.088760
C27	H43	1.083016
C27	H44	1.084237
C28	H45	1.081135
C30	C31	1.490862
C30	H46	1.092628
C30	H47	1.091709
C31	H48	1.085630
C31	C32	1.325538
C32	H49	1.082094
C32	H50	1.083318

Solvation input


CPCM Dielectric	-0.04886296Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81449405	Eh
Nuclear Repulsion	3451.91658181	Eh
Electronic Energy	-5545.73107586	Eh
One Electron Energy	-9741.88415548	Eh
Two Electron Energy	4196.15307962	Eh
Potential Energy	-4180.63251863	Eh
Kinetic Energy	2086.81802459	Eh
Virial Ratio	2.00335270
Dispersion correction	-0.027389183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.50607	-53.78063	-1.27456
y	19.26814	-19.04371	0.22443
z	5.00791	-5.44432	-0.43641
μ [Debye]			3.47151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81449405	Eh
Final Single Point Energy	-2093.84188323
CPCM Dielectric	-0.04886296	Eh
Nuclear Repulsion	3451.91658181	Eh
Dispersion correction	-0.027389183	Eh

Report data

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