butafenacil_CONF589_octanol

Title:	butafenacil_CONF589_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364853
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_CONF589_octanol
Cl	3.249696	-3.038055	-1.701048
F	-5.717747	1.612280	1.643683
F	-6.409946	1.367616	-0.371621
F	-6.696979	-0.213649	1.038510
O	2.585185	-0.005580	1.226033
O	3.159511	2.433306	0.277127
O	-2.049879	-1.998726	1.535309
O	-2.116296	0.288571	-2.366266
O	5.302307	2.173370	0.870864
O	3.814633	-0.320560	-0.612259
N	-2.076856	-0.831538	-0.396444
N	-3.838419	-0.648470	1.150662
C	3.624980	0.757876	1.872348
C	-0.786079	-1.356518	-0.708543
C	-4.493383	0.163860	0.259152
C	-2.623543	-1.214954	0.813964
C	4.741804	-0.155643	2.346697
C	2.939410	1.432572	3.054532
C	1.608192	-1.213297	-0.504388
C	0.337111	-0.734546	-0.199729
C	-2.673788	0.011846	-1.325090
C	-3.973292	0.497494	-0.931676
C	4.147399	1.844764	0.929280
C	-0.667771	-2.469958	-1.520813
C	2.797151	-0.482492	0.009119
C	1.719702	-2.338084	-1.323226
C	-4.383444	-1.037975	2.454686
C	0.588470	-2.964130	-1.823451
C	-5.843979	0.732291	0.647496
C	3.493324	3.440577	-0.696058
C	3.956592	2.815285	-1.970037
C	5.144171	3.050454	-2.511171
H	4.322828	-0.954092	2.959921
H	5.302870	-0.605562	1.529921
H	5.441743	0.400429	2.968408
H	3.647125	2.075429	3.577665
H	2.090213	2.040696	2.743709
H	2.586165	0.680657	3.760938
H	0.221976	0.142159	0.423861
H	-4.490097	1.140509	-1.625980
H	-1.548628	-2.959417	-1.915006
H	-5.047561	-1.895742	2.363204
H	-3.561627	-1.305299	3.109072
H	-4.902650	-0.211157	2.925585
H	0.685784	-3.841172	-2.448142
H	4.230200	4.138339	-0.294500
H	2.559894	3.983324	-0.848291
H	3.251864	2.153845	-2.465339
H	5.432293	2.601777	-3.453402
H	5.869024	3.705577	-2.040913

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	1.724410
F2	C29	1.335179
F3	C29	1.327613
F4	C29	1.332405
O5	C13	1.442831
O5	C25	1.324105
O6	C30	1.439832
O6	C23	1.321971
O7	C16	1.209846
O8	C21	1.213022
O9	C23	1.202168
O10	C25	1.203163
N11	C16	1.382376
N11	C14	1.427976
N11	C21	1.389247
N12	C15	1.372461
N12	C27	1.466030
N12	C16	1.382097
C13	C18	1.524067
C13	C17	1.518822
C13	C23	1.530890
C14	C20	1.381049
C14	C24	1.383303
C15	C22	1.341595
C15	C29	1.515927
C17	H33	1.090461
C17	H35	1.088878
C17	H34	1.088276
C18	H37	1.089753
C18	H38	1.090490
C18	H36	1.089860
C19	C26	1.395735
C19	C20	1.392001
C19	C25	1.487074
C20	H39	1.082004
C21	C22	1.441991
C22	H40	1.078246
C24	C28	1.383451
C24	H41	1.082066
C26	C28	1.386306
C27	H43	1.084005
C27	H42	1.088662
C27	H44	1.083951
C28	H45	1.081162
C30	H47	1.090431
C30	H46	1.091378
C30	C31	1.492860
C31	C32	1.326075
C31	H48	1.086033
C32	H50	1.084316
C32	H49	1.082647

Solvation input


CPCM Dielectric	-0.04888059Eh
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	-2093.81596447	Eh
Nuclear Repulsion	3530.90021837	Eh
Electronic Energy	-5624.71618284	Eh
One Electron Energy	-9899.23335399	Eh
Two Electron Energy	4274.51717115	Eh
Potential Energy	-4180.63231360	Eh
Kinetic Energy	2086.81634914	Eh
Virial Ratio	2.00335421
Dispersion correction	-0.027603178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.00673	-41.26100	-3.25427
y	12.51670	-12.23429	0.28241
z	10.54801	-8.86230	1.68571
μ [Debye]			9.34318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81596447	Eh
Final Single Point Energy	-2093.84356764
CPCM Dielectric	-0.04888059	Eh
Nuclear Repulsion	3530.90021837	Eh
Dispersion correction	-0.027603178	Eh

Report data

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