butafenacil_CONF98_octanol

Title:	butafenacil_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364770
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_CONF98_octanol
Cl	3.344133	-3.526811	0.614525
F	-6.471738	0.528412	-0.076293
F	-5.505017	2.335980	-0.755726
F	-6.040096	0.812453	-2.157419
O	2.995526	0.339348	-1.165977
O	2.701040	2.120194	0.710273
O	-1.626818	0.213890	1.606469
O	-2.002644	-1.865580	-2.393818
O	4.893146	2.579007	0.731239
O	3.951705	-0.600465	0.623705
N	-1.834082	-0.850638	-0.374081
N	-3.533911	0.568457	0.423866
C	3.929323	1.439644	-1.173994
C	-0.574706	-1.484106	-0.144708
C	-4.222531	0.349246	-0.743107
C	-2.290625	-0.003424	0.618308
C	3.362883	2.432998	-2.182145
C	5.320727	0.995931	-1.589060
C	1.828471	-1.376448	-0.101556
C	0.595757	-0.783023	-0.359925
C	-2.490172	-1.122513	-1.568404
C	-3.757580	-0.451060	-1.714398
C	3.923203	2.095954	0.210496
C	-0.538764	-2.794574	0.297335
C	3.050889	-0.534906	-0.170996
C	1.856618	-2.700544	0.337190
C	-3.984275	1.475520	1.484085
C	0.680522	-3.409337	0.522202
C	-5.571029	1.016579	-0.932687
C	2.497459	2.555949	2.069472
C	2.818342	1.448050	3.020342
C	1.889086	0.639080	3.512803
H	3.367377	1.995872	-3.181183
H	2.342453	2.728496	-1.938911
H	3.981759	3.329430	-2.207715
H	5.956349	1.867242	-1.741354
H	5.804774	0.349858	-0.860522
H	5.263666	0.464353	-2.539305
H	0.547795	0.242321	-0.701443
H	-4.304667	-0.626092	-2.626924
H	-1.456162	-3.342406	0.468269
H	-3.554536	1.153097	2.424875
H	-3.663932	2.496603	1.285576
H	-5.059854	1.439362	1.603744
H	0.711850	-4.438790	0.851077
H	1.441551	2.816413	2.116680
H	3.083568	3.453500	2.270886
H	3.861482	1.299743	3.278957
H	2.145176	-0.172560	4.181936
H	0.839649	0.752201	3.264489

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	1.724045
F2	C29	1.335288
F3	C29	1.332851
F4	C29	1.327275
O5	C13	1.443154
O5	C25	1.325659
O6	C23	1.320624
O6	C30	1.441787
O7	C16	1.210094
O8	C21	1.212906
O9	C23	1.202208
O10	C25	1.203045
N11	C14	1.428258
N11	C21	1.389524
N11	C16	1.382403
N12	C27	1.466170
N12	C15	1.372617
N12	C16	1.382250
C13	C23	1.532186
C13	C17	1.524459
C13	C18	1.518277
C14	C24	1.383481
C14	C20	1.381238
C15	C29	1.516483
C15	C22	1.341669
C17	H33	1.090494
C17	H34	1.089844
C17	H35	1.089611
C18	H38	1.090320
C18	H37	1.087419
C18	H36	1.089216
C19	C26	1.395178
C19	C25	1.485705
C19	C20	1.392297
C20	H39	1.081788
C21	C22	1.441696
C22	H40	1.078260
C24	C28	1.383892
C24	H41	1.082108
C26	C28	1.385575
C27	H43	1.088410
C27	H44	1.082818
C27	H42	1.083383
C28	H45	1.081163
C30	H46	1.088582
C30	C31	1.494844
C30	H47	1.090729
C31	C32	1.326826
C31	H48	1.084904
C32	H49	1.082627
C32	H50	1.084331

Solvation input


CPCM Dielectric	-0.04608607Eh
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	-2093.81350711	Eh
Nuclear Repulsion	3604.25218901	Eh
Electronic Energy	-5698.06569612	Eh
One Electron Energy	-10045.80832139	Eh
Two Electron Energy	4347.74262526	Eh
Potential Energy	-4180.63964944	Eh
Kinetic Energy	2086.82614233	Eh
Virial Ratio	2.00334832
Dispersion correction	-0.029604478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.40550	-35.67695	-3.27144
y	16.22925	-15.05290	1.17634
z	7.79412	-7.85388	-0.05976
μ [Debye]			8.83790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81350711	Eh
Final Single Point Energy	-2093.84311159
CPCM Dielectric	-0.04608607	Eh
Nuclear Repulsion	3604.25218901	Eh
Dispersion correction	-0.029604478	Eh

Report data

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