butafenacil_CONF244_octanol

Title:	butafenacil_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364924
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_CONF244_octanol
Cl	3.513176	-3.298000	-0.534327
F	-6.686371	0.161728	0.131538
F	-5.539834	1.843453	0.856189
F	-5.924875	1.617441	-1.239619
O	3.665414	-0.417214	0.526726
O	3.111586	2.083326	1.219634
O	-2.037874	-1.473458	1.776900
O	-1.879814	-0.658046	-2.671026
O	4.869114	2.833166	0.053476
O	2.919765	0.612717	-1.313684
N	-1.959916	-1.064055	-0.443267
N	-3.836277	-0.457766	0.837088
C	4.770828	0.500802	0.672662
C	-0.641631	-1.611261	-0.475686
C	-4.355603	0.160287	-0.272540
C	-2.577499	-1.024125	0.792108
C	5.848772	0.217479	-0.358347
C	5.296053	0.267758	2.084044
C	1.731879	-1.255083	-0.479849
C	0.438212	-0.749466	-0.487507
C	-2.483547	-0.552618	-1.624994
C	-3.748675	0.121965	-1.468008
C	4.256951	1.940589	0.577844
C	-0.449636	-2.981739	-0.494990
C	2.841332	-0.263357	-0.491329
C	1.920988	-2.632481	-0.487394
C	-4.489445	-0.496261	2.148723
C	0.836160	-3.495088	-0.507038
C	-5.641022	0.949326	-0.128621
C	2.450019	3.362934	1.182372
C	1.707296	3.541765	-0.100592
C	0.382414	3.528192	-0.173441
H	6.729851	0.823415	-0.152622
H	6.149374	-0.828159	-0.292842
H	5.531946	0.422449	-1.378986
H	6.108051	0.962527	2.296505
H	4.521861	0.405707	2.838262
H	5.690306	-0.744792	2.174292
H	0.279077	0.322457	-0.478872
H	-4.160592	0.606215	-2.339114
H	-1.296976	-3.654454	-0.502737
H	-4.247664	-1.436144	2.633242
H	-4.151239	0.322419	2.781074
H	-5.566822	-0.464687	2.051907
H	0.989443	-4.565133	-0.532956
H	3.174069	4.163457	1.344794
H	1.765461	3.346542	2.028918
H	2.297031	3.690616	-0.999032
H	-0.131046	3.665172	-1.116539
H	-0.239120	3.384543	0.703213

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	1.726320
F2	C29	1.334447
F3	C29	1.333999
F4	C29	1.327127
O5	C13	1.444296
O5	C25	1.318795
O6	C23	1.320655
O6	C30	1.440991
O7	C16	1.209508
O8	C21	1.212350
O9	C23	1.202663
O10	C25	1.204128
N11	C16	1.381722
N11	C14	1.427712
N11	C21	1.390049
N12	C15	1.372211
N12	C16	1.381053
N12	C27	1.465775
C13	C23	1.531681
C13	C17	1.518293
C13	C18	1.523867
C14	C20	1.381626
C14	C24	1.383996
C15	C22	1.341258
C15	C29	1.515123
C17	H34	1.089959
C17	H35	1.088161
C17	H33	1.088936
C18	H38	1.090338
C18	H37	1.089609
C18	H36	1.089580
C19	C25	1.488132
C19	C26	1.390340
C19	C20	1.388986
C20	H39	1.083705
C21	C22	1.442309
C22	H40	1.078424
C24	C28	1.384537
C24	H41	1.081938
C26	C28	1.386120
C27	H42	1.084710
C27	H44	1.082179
C27	H43	1.088342
C28	H45	1.081279
C30	H47	1.088820
C30	H46	1.091543
C30	C31	1.493189
C31	H48	1.084960
C31	C32	1.326953
C32	H50	1.084187
C32	H49	1.082515

Solvation input


CPCM Dielectric	-0.04742955Eh
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	-2093.81514727	Eh
Nuclear Repulsion	3572.37256417	Eh
Electronic Energy	-5666.18771144	Eh
One Electron Energy	-9981.99840575	Eh
Two Electron Energy	4315.81069431	Eh
Potential Energy	-4180.64985805	Eh
Kinetic Energy	2086.83471078	Eh
Virial Ratio	2.00334499
Dispersion correction	-0.028892882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.49949	-36.78642	-2.28693
y	11.34091	-11.84830	-0.50739
z	11.71995	-9.45982	2.26013
μ [Debye]			8.27381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81514727	Eh
Final Single Point Energy	-2093.84404015
CPCM Dielectric	-0.04742955	Eh
Nuclear Repulsion	3572.37256417	Eh
Dispersion correction	-0.028892882	Eh

Report data

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