BUTAFENACIL_6

Title:	BUTAFENACIL_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285709
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H19ClF3N2O6
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

51
BUTAFENACIL_6
Cl	3.043395	-4.254214	-0.947293
F	-4.822392	2.825469	-0.351333
F	-6.098606	1.148720	-0.786225
F	-5.678593	1.698019	1.266749
O	2.677770	-0.244501	0.560633
O	3.672483	3.071054	0.570820
O	-3.215868	-2.720412	0.436603
O	-0.436059	0.801048	-0.443352
O	1.809216	2.101132	-0.018855
O	3.897592	-2.067729	1.122823
N	-1.807135	-0.999326	-0.040494
N	-4.129890	-0.645469	0.311362
C	3.687531	0.717150	0.817481
C	-0.705082	-1.910994	-0.153634
C	-3.940620	0.678736	0.036284
C	-3.068559	-1.543446	0.249098
C	4.892780	0.538906	-0.108887
C	4.067986	0.777903	2.296269
C	1.636779	-2.262710	0.258871
C	0.449191	-1.590375	0.513643
C	-1.562860	0.358907	-0.250967
C	-2.732553	1.195369	-0.235338
C	2.989772	2.013059	0.429085
C	-0.727501	-3.007038	-1.006203
C	2.882720	-1.596393	0.720776
C	1.615315	-3.376052	-0.574822
C	-5.438429	-1.242004	0.618796
C	0.420570	-3.756129	-1.178870
C	-5.156397	1.601888	0.040738
C	3.145688	4.390606	0.133411
C	3.375669	4.561800	-1.326976
C	2.381993	4.684471	-2.192030
H	5.589967	1.363929	0.019674
H	5.394533	-0.390517	0.145460
H	4.575682	0.495968	-1.150997
H	4.741096	1.612821	2.479039
H	3.181615	0.890419	2.920672
H	4.572256	-0.146606	2.564197
H	0.454941	-0.755559	1.193412
H	-2.599657	2.242396	-0.444906
H	-1.631266	-3.280223	-1.531197
H	-5.952642	-1.522734	-0.297874
H	-5.262091	-2.130794	1.213261
H	-6.041801	-0.543457	1.185193
H	0.412620	-4.618670	-1.830070
H	3.729547	5.078013	0.738761
H	2.095213	4.443838	0.407093
H	4.408977	4.613381	-1.651381
H	2.570380	4.845662	-3.244998
H	1.345641	4.641735	-1.877530
H	1.254953	1.281017	-0.106677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.717357
F2	C29	1.327565
F3	C29	1.333037
F4	C29	1.336051
O5	C13	1.417872
O5	C25	1.376685
O6	C30	1.486626
O6	C23	1.267098
O7	C16	1.200878
O8	C21	1.225635
O9	C23	1.265749
O9	H51	0.993735
O10	C25	1.189018
N11	C14	1.434733
N11	C16	1.403966
N11	C21	1.395982
N12	C27	1.470593
N12	C16	1.391640
N12	C15	1.365654
C13	C17	1.530540
C13	C18	1.528153
C13	C23	1.522202
C14	C24	1.388772
C14	C20	1.371277
C15	C29	1.526546
C15	C22	1.341683
C17	H35	1.090132
C17	H33	1.087778
C17	H34	1.086405
C18	H37	1.090042
C18	H36	1.087920
C18	H38	1.086642
C19	C25	1.486507
C19	C26	1.391055
C19	C20	1.388275
C20	H39	1.076586
C21	C22	1.438087
C22	H40	1.076032
C24	C28	1.381672
C24	H41	1.080296
C26	C28	1.391671
C27	H42	1.087892
C27	H43	1.083712
C27	H44	1.082973
C28	H45	1.080787
C30	C31	1.488264
C30	H47	1.086846
C30	H46	1.086217
C31	C32	1.323162
C31	H48	1.084262
C32	H50	1.083864
C32	H49	1.081764

Total SCF energy

	Value	Units
Total Energy	-2094.13736416	Eh
Nuclear Repulsion	3582.54879031	Eh
Electronic Energy	-5676.68615447	Eh
One Electron Energy	-9974.45495448	Eh
Two Electron Energy	4297.76880001	Eh
Potential Energy	-4181.24755602	Eh
Kinetic Energy	2087.11019186	Eh
Virial Ratio	2.00336694
Dispersion correction	-0.028762358	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.81459	-31.87711	1.93748
y	17.98106	-14.55213	3.42894
z	1.92760	-1.98219	-0.05458
μ [Debye]			10.01172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.13736416	Eh
Final Single Point Energy	-2094.16613127
Nuclear Repulsion	3582.54879031	Eh
Zero point vibrational energy	0.38120413	Eh
Dispersion correction	-0.028762358	Eh


Total enthalpy	-2093.75346062	Eh
Final Gibbs free energy	-2093.8424646	Eh

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