butafenacil_CONF54_octanol

Title:	butafenacil_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364865
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_CONF54_octanol
Cl	3.382367	-3.345461	-1.342786
F	-6.557497	0.186115	0.149368
F	-5.707000	1.266540	1.815351
F	-5.719930	2.134875	-0.142628
O	2.920047	-0.097616	1.323192
O	2.752165	2.176296	0.068200
O	-2.194851	-2.241112	1.388014
O	-1.390176	0.790425	-1.871409
O	4.934157	2.595041	0.357631
O	4.010246	-0.475606	-0.593460
N	-1.820803	-0.756962	-0.271013
N	-3.846925	-0.751794	0.920233
C	3.846115	0.929636	1.732627
C	-0.561085	-1.380159	-0.518232
C	-4.213683	0.372873	0.225290
C	-2.597878	-1.310083	0.729491
C	5.207093	0.354709	2.084114
C	3.203359	1.576152	2.954398
C	1.831672	-1.372681	-0.291100
C	0.590842	-0.804073	-0.021141
C	-2.148984	0.361385	-1.027593
C	-3.431057	0.936090	-0.707117
C	3.934037	1.983217	0.624312
C	-0.501947	-2.540545	-1.269419
C	3.051231	-0.628847	0.116464
C	1.883804	-2.549802	-1.035867
C	-4.675255	-1.381028	1.952843
C	0.722809	-3.137070	-1.513219
C	-5.562491	0.995372	0.518373
C	2.626806	3.072338	-1.053541
C	3.021602	2.387379	-2.320846
C	2.132882	1.927395	-3.191783
H	5.082793	-0.464729	2.792565
H	5.755733	-0.015287	1.221287
H	5.816357	1.115660	2.570122
H	3.147114	0.857446	3.772657
H	3.808255	2.417838	3.290615
H	2.197940	1.940187	2.744012
H	0.523699	0.107050	0.558295
H	-3.725687	1.820745	-1.248664
H	-1.405894	-2.986048	-1.663702
H	-4.537841	-0.897814	2.917213
H	-5.721402	-1.369269	1.675537
H	-4.387326	-2.420824	2.043554
H	0.770599	-4.054958	-2.082433
H	3.211574	3.976651	-0.879281
H	1.572468	3.343043	-1.070698
H	4.082758	2.265746	-2.510475
H	2.441359	1.433131	-4.104187
H	1.065920	2.024581	-3.027568

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	1.724228
F2	C29	1.334578
F3	C29	1.332879
F4	C29	1.326716
O5	C13	1.442389
O5	C25	1.324994
O6	C23	1.320364
O6	C30	1.441149
O7	C16	1.209503
O8	C21	1.213215
O9	C23	1.202367
O10	C25	1.202990
N11	C21	1.389538
N11	C16	1.382316
N11	C14	1.427018
N12	C15	1.371981
N12	C16	1.381372
N12	C27	1.465725
C13	C17	1.518666
C13	C23	1.531707
C13	C18	1.524415
C14	C20	1.380547
C14	C24	1.383573
C15	C29	1.514162
C15	C22	1.341305
C17	H33	1.090336
C17	H35	1.089244
C17	H34	1.087370
C18	H37	1.089668
C18	H38	1.089794
C18	H36	1.090527
C19	C25	1.485504
C19	C26	1.393919
C19	C20	1.391349
C20	H39	1.081850
C21	C22	1.441077
C22	H40	1.078283
C24	H41	1.082152
C24	C28	1.383946
C26	C28	1.385878
C27	H42	1.087377
C27	H43	1.082340
C27	H44	1.082731
C28	H45	1.081114
C30	H47	1.088671
C30	C31	1.493685
C30	H46	1.090918
C31	H48	1.084807
C31	C32	1.326627
C32	H49	1.082560
C32	H50	1.083891

Solvation input


CPCM Dielectric	-0.04618667Eh
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	-2093.81424389	Eh
Nuclear Repulsion	3594.22165388	Eh
Electronic Energy	-5688.03589777	Eh
One Electron Energy	-10025.91532194	Eh
Two Electron Energy	4337.87942417	Eh
Potential Energy	-4180.66857980	Eh
Kinetic Energy	2086.85433591	Eh
Virial Ratio	2.00333512
Dispersion correction	-0.029276460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.85455	-34.47152	-3.61697
y	10.29746	-10.30644	-0.00898
z	6.97154	-5.56085	1.41068
μ [Debye]			9.86812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81424389	Eh
Final Single Point Energy	-2093.84352035
CPCM Dielectric	-0.04618667	Eh
Nuclear Repulsion	3594.22165388	Eh
Dispersion correction	-0.029276460	Eh

Report data

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