BUTAFENACIL_1

Title:	BUTAFENACIL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285713
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_1
Cl	-3.700056	-3.998783	-0.584351
F	6.269270	-0.081558	0.692686
F	5.721753	0.829438	-1.177595
F	5.170375	1.768713	0.694413
O	-2.703446	0.106905	0.224125
O	-3.066021	3.505335	-0.308116
O	0.638575	0.400121	-0.734602
O	2.647914	-3.318308	1.008442
O	-1.396517	2.132458	-0.615472
O	-4.229393	-1.359846	1.028792
N	1.622745	-1.503256	0.081511
N	2.872674	0.429365	-0.423596
C	-3.520101	1.262549	0.310898
C	0.368319	-2.196636	0.033337
C	4.003238	-0.187739	0.081542
C	1.646094	-0.195141	-0.375091
C	-3.867525	1.617923	1.757281
C	-4.746616	1.171184	-0.598002
C	-2.013176	-2.075448	0.338549
C	-0.737116	-1.572321	0.551443
C	2.749870	-2.194597	0.597160
C	3.979142	-1.425450	0.577724
C	-2.589212	2.334731	-0.235987
C	0.231132	-3.421582	-0.605650
C	-3.139811	-1.144653	0.605500
C	-2.155119	-3.313285	-0.281125
C	2.872544	1.795395	-0.958033
C	-1.023331	-3.989825	-0.724341
C	5.312225	0.591327	0.073980
C	-2.230364	4.650566	-0.752631
C	-1.401416	5.141852	0.381894
C	-0.078991	5.145527	0.344805
H	-4.384225	2.574588	1.796492
H	-4.522007	0.847698	2.156449
H	-2.968526	1.671543	2.371739
H	-5.270985	2.124117	-0.619284
H	-4.456370	0.898046	-1.612442
H	-5.414511	0.408908	-0.206677
H	-0.621753	-0.638579	1.075290
H	4.861442	-1.898057	0.975647
H	1.093589	-3.933581	-1.007203
H	3.831272	2.018461	-1.407895
H	2.103786	1.857958	-1.719374
H	2.661197	2.515882	-0.169281
H	-1.140951	-4.948206	-1.209904
H	-2.981991	5.368333	-1.068699
H	-1.637176	4.326008	-1.603789
H	-1.937670	5.539223	1.236502
H	0.505237	5.549943	1.160585
H	0.464744	4.762928	-0.511381
H	-1.033820	1.214353	-0.543644

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	1.717173
F2	C29	1.323445
F3	C29	1.338226
F4	C29	1.338393
O5	C13	1.417733
O5	C25	1.379224
O6	C30	1.485756
O6	C23	1.266042
O7	C16	1.224206
O8	C21	1.200947
O9	C23	1.267850
O9	H51	0.989760
O10	C25	1.188559
N11	C14	1.434113
N11	C21	1.419245
N11	C16	1.385711
N12	C27	1.466854
N12	C15	1.383531
N12	C16	1.377265
C13	C17	1.529385
C13	C18	1.529309
C13	C23	1.521582
C14	C24	1.388387
C14	C20	1.371200
C15	C29	1.523302
C15	C22	1.333681
C17	H35	1.090244
C17	H33	1.087991
C17	H34	1.086705
C18	H37	1.089925
C18	H36	1.087887
C18	H38	1.086409
C19	C25	1.485580
C19	C26	1.391540
C19	C20	1.388089
C20	H39	1.076847
C21	C22	1.450198
C22	H40	1.077104
C24	C28	1.382268
C24	H41	1.080380
C26	C28	1.391075
C27	H44	1.088990
C27	H43	1.083763
C27	H42	1.082263
C28	H45	1.080787
C30	C31	1.488511
C30	H47	1.087051
C30	H46	1.086293
C31	C32	1.322950
C31	H48	1.084356
C32	H50	1.084013
C32	H49	1.081837

Total SCF energy

	Value	Units
Total Energy	-2094.13211943	Eh
Nuclear Repulsion	3614.22073963	Eh
Electronic Energy	-5708.35285906	Eh
One Electron Energy	-10037.14625507	Eh
Two Electron Energy	4328.79339600	Eh
Potential Energy	-4181.23883186	Eh
Kinetic Energy	2087.10671242	Eh
Virial Ratio	2.00336610
Dispersion correction	-0.029595488	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48626	29.65186	-1.83441
y	32.34166	-27.78262	4.55904
z	-0.27383	-0.56611	-0.83994
μ [Debye]			12.67218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.13211943	Eh
Final Single Point Energy	-2094.16160773
Nuclear Repulsion	3614.22073963	Eh
Zero point vibrational energy	0.3813433	Eh
Dispersion correction	-0.029595488	Eh


Total enthalpy	-2093.74880692	Eh
Final Gibbs free energy	-2093.83781229	Eh

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