butafenacil_CONF748_octanol

Title:	butafenacil_CONF748_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364805
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_CONF748_octanol
Cl	3.463875	-3.548023	0.488207
F	-6.451279	0.455218	-0.472976
F	-5.359061	2.313703	-0.353460
F	-5.620863	1.334011	-2.237969
O	3.069644	0.297948	-1.081011
O	2.796486	2.138813	0.729648
O	-1.984948	-0.651053	1.870061
O	-1.558031	-1.270701	-2.588279
O	4.977891	2.630434	0.708730
O	3.925732	-0.535959	0.813375
N	-1.778733	-0.950225	-0.355465
N	-3.653482	0.148549	0.542493
C	4.019746	1.383452	-1.129830
C	-0.514531	-1.576908	-0.136439
C	-4.106228	0.350988	-0.738608
C	-2.447421	-0.490276	0.763056
C	3.485471	2.331241	-2.197237
C	5.406595	0.886183	-1.496519
C	1.880492	-1.401602	-0.033659
C	0.635488	-0.818957	-0.242728
C	-2.209370	-0.819706	-1.670178
C	-3.450579	-0.102304	-1.817191
C	4.011689	2.109601	0.217808
C	-0.443976	-2.927861	0.153277
C	3.081305	-0.524801	-0.043496
C	1.945625	-2.760197	0.266017
C	-4.371366	0.619057	1.731087
C	0.791007	-3.522704	0.348085
C	-5.396792	1.120782	-0.947060
C	2.633395	2.530070	2.107154
C	1.279598	2.049615	2.511058
C	1.093793	0.934189	3.204349
H	4.125392	3.210293	-2.266691
H	3.486595	1.838906	-3.170227
H	2.470408	2.663137	-1.979076
H	5.854799	0.260158	-0.727894
H	5.353301	0.313053	-2.422428
H	6.071004	1.730820	-1.673096
H	0.560274	0.237002	-0.467544
H	-3.811799	0.055513	-2.820707
H	-1.344927	-3.522916	0.223151
H	-5.420733	0.348514	1.683248
H	-3.954082	0.130818	2.602768
H	-4.261661	1.693334	1.859297
H	0.851959	-4.580456	0.563677
H	2.725984	3.614590	2.191710
H	3.411603	2.066021	2.716121
H	0.427504	2.635573	2.182233
H	0.101963	0.593394	3.471255
H	1.925606	0.327344	3.544012

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	1.724854
F2	C29	1.334044
F3	C29	1.332984
F4	C29	1.327449
O5	C13	1.443397
O5	C25	1.324194
O6	C30	1.441251
O6	C23	1.318921
O7	C16	1.210451
O8	C21	1.212662
O9	C23	1.202422
O10	C25	1.203083
N11	C14	1.427904
N11	C21	1.389588
N11	C16	1.381950
N12	C27	1.466114
N12	C15	1.373747
N12	C16	1.382508
C13	C18	1.518251
C13	C23	1.530845
C13	C17	1.524176
C14	C24	1.383469
C14	C20	1.381423
C15	C29	1.517099
C15	C22	1.341153
C17	H34	1.090461
C17	H35	1.090001
C17	H33	1.089521
C18	H38	1.089050
C18	H37	1.090241
C18	H36	1.087924
C19	C26	1.392777
C19	C25	1.486886
C19	C20	1.390403
C20	H39	1.082242
C21	C22	1.441138
C22	H40	1.078161
C24	H41	1.081982
C24	C28	1.384547
C26	C28	1.386108
C27	H43	1.082742
C27	H44	1.087448
C27	H42	1.084736
C28	H45	1.081219
C30	H46	1.091745
C30	C31	1.492227
C30	H47	1.091691
C31	C32	1.326405
C31	H48	1.085144
C32	H50	1.084225
C32	H49	1.082177

Solvation input


CPCM Dielectric	-0.04610981Eh
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	-2093.81419122	Eh
Nuclear Repulsion	3610.07731668	Eh
Electronic Energy	-5703.89150790	Eh
One Electron Energy	-10057.25594602	Eh
Two Electron Energy	4353.36443811	Eh
Potential Energy	-4180.64844871	Eh
Kinetic Energy	2086.83425749	Eh
Virial Ratio	2.00334475
Dispersion correction	-0.029949310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.01189	-32.32304	-3.31115
y	14.07073	-13.26527	0.80546
z	7.77542	-7.87741	-0.10200
μ [Debye]			8.66560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81419122	Eh
Final Single Point Energy	-2093.84414053
CPCM Dielectric	-0.04610981	Eh
Nuclear Repulsion	3610.07731668	Eh
Dispersion correction	-0.029949310	Eh

Report data

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