butafenacil_CONF751_octanol

Title:	butafenacil_CONF751_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364804
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_CONF751_octanol
Cl	3.355600	-3.844522	0.458621
F	-6.064514	0.627063	-1.993271
F	-6.233272	0.823832	0.134034
F	-5.189296	2.321987	-1.022452
O	2.990014	0.124486	-0.980138
O	2.559316	1.799368	0.965675
O	-1.635578	-0.228086	1.693549
O	-2.060897	-2.095593	-2.407533
O	4.694144	2.473646	1.003979
O	3.880894	-0.870464	0.816790
N	-1.828342	-1.127541	-0.370466
N	-3.400599	0.430776	0.426689
C	3.880863	1.253914	-0.910006
C	-0.580121	-1.791464	-0.175527
C	-4.122130	0.243714	-0.725530
C	-2.253193	-0.303319	0.655865
C	3.329394	2.250698	-1.925123
C	5.308052	0.870001	-1.258197
C	1.819750	-1.661690	-0.065840
C	0.586428	-1.060962	-0.291925
C	-2.500719	-1.338282	-1.568408
C	-3.728114	-0.593367	-1.696918
C	3.782201	1.896828	0.474689
C	-0.537539	-3.140679	0.126535
C	3.023897	-0.790981	-0.023201
C	1.856977	-3.022812	0.232045
C	-3.801978	1.324014	1.518424
C	0.686698	-3.761026	0.311807
C	-5.414930	1.011787	-0.901779
C	2.274928	2.412136	2.235718
C	2.052727	3.879453	2.086748
C	2.722046	4.794505	2.773653
H	2.286762	2.499902	-1.726602
H	3.911160	3.171414	-1.898975
H	3.401253	1.838186	-2.932203
H	5.780647	0.239996	-0.508115
H	5.318328	0.341157	-2.211453
H	5.914989	1.766083	-1.376744
H	0.531854	-0.007265	-0.531388
H	-4.298876	-0.734694	-2.600779
H	-1.450099	-3.714150	0.220287
H	-4.423448	0.803124	2.243515
H	-2.912075	1.686324	2.019079
H	-4.323564	2.194763	1.144048
H	0.725592	-4.819475	0.528974
H	3.063938	2.189372	2.956022
H	1.362188	1.916464	2.568093
H	1.273337	4.179533	1.392613
H	2.504902	5.849486	2.666656
H	3.505870	4.526281	3.472484

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	1.724069
F2	C29	1.327150
F3	C29	1.333386
F4	C29	1.334952
O5	C13	1.440187
O5	C25	1.324748
O6	C23	1.321368
O6	C30	1.438531
O7	C16	1.209916
O8	C21	1.212887
O9	C23	1.201876
O10	C25	1.202641
N11	C14	1.427183
N11	C21	1.389808
N11	C16	1.383183
N12	C27	1.466583
N12	C15	1.372300
N12	C16	1.381288
C13	C18	1.518386
C13	C23	1.529854
C13	C17	1.525831
C14	C24	1.383270
C14	C20	1.381310
C15	C29	1.514045
C15	C22	1.341472
C17	H35	1.090660
C17	H33	1.090227
C17	H34	1.089428
C18	H37	1.090174
C18	H38	1.088756
C18	H36	1.087601
C19	C25	1.486581
C19	C26	1.393834
C19	C20	1.390349
C20	H39	1.081942
C21	C22	1.441496
C22	H40	1.078289
C24	C28	1.384887
C24	H41	1.081861
C26	C28	1.385956
C27	H43	1.083444
C27	H44	1.081856
C27	H42	1.087800
C28	H45	1.081198
C30	H47	1.090531
C30	C31	1.491504
C30	H46	1.091329
C31	C32	1.325574
C31	H48	1.085965
C32	H50	1.083831
C32	H49	1.082398

Solvation input


CPCM Dielectric	-0.04756856Eh
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	-2093.81494441	Eh
Nuclear Repulsion	3560.85055743	Eh
Electronic Energy	-5654.66550184	Eh
One Electron Energy	-9958.54499592	Eh
Two Electron Energy	4303.87949408	Eh
Potential Energy	-4180.65717999	Eh
Kinetic Energy	2086.84223558	Eh
Virial Ratio	2.00334127
Dispersion correction	-0.027826409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.53357	-35.60361	-3.07004
y	24.16131	-22.62390	1.53741
z	7.27662	-7.48136	-0.20474
μ [Debye]			8.74272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81494441	Eh
Final Single Point Energy	-2093.84277082
CPCM Dielectric	-0.04756856	Eh
Nuclear Repulsion	3560.85055743	Eh
Dispersion correction	-0.027826409	Eh

Report data

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