BUTAFENACIL_3

Title:	BUTAFENACIL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285712
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_3
Cl	-2.253556	4.055796	-0.474393
F	6.118082	-2.628037	-1.087794
F	7.148813	-0.922840	-0.277174
F	6.241848	-2.378605	1.045159
O	-2.317839	-0.333911	-0.280509
O	-5.305094	-2.211243	-0.488521
O	3.398091	1.857375	1.470896
O	1.633965	-0.864280	-1.729644
O	-5.153356	-0.013248	-0.187880
O	-3.351523	1.530873	0.422815
N	2.518899	0.542130	-0.162222
N	4.660923	0.112328	0.747828
C	-3.206817	-1.396118	0.229595
C	1.358079	1.373017	-0.203624
C	4.792948	-0.935396	-0.132269
C	3.524380	0.906791	0.740224
C	-3.150296	-1.412490	1.752143
C	-2.628914	-2.652489	-0.389604
C	-1.043163	1.608282	-0.120903
C	0.109736	0.815579	-0.060837
C	2.573134	-0.571345	-1.028900
C	3.827948	-1.289853	-0.988225
C	-4.657876	-1.131177	-0.195929
C	1.474013	2.739489	-0.421437
C	-2.316475	0.927413	0.029461
C	-0.915298	2.993971	-0.328337
C	5.710750	0.517409	1.692837
C	0.348689	3.539216	-0.477411
C	6.095966	-1.726944	-0.114672
C	-6.754090	-2.112541	-0.723017
C	-7.481638	-2.161406	0.577218
C	-8.210711	-1.153405	1.027738
H	-3.763363	-2.233887	2.121284
H	-2.123906	-1.578749	2.075865
H	-3.523097	-0.488936	2.193066
H	-3.185382	-3.523139	-0.052710
H	-2.669677	-2.608017	-1.476064
H	-1.589892	-2.756836	-0.082918
H	0.013485	-0.246737	0.094290
H	3.945416	-2.117174	-1.667034
H	2.450215	3.186357	-0.544282
H	6.434737	1.166973	1.205414
H	5.233211	1.060431	2.499709
H	6.209264	-0.357070	2.093328
H	0.445435	4.600977	-0.652750
H	-6.957968	-2.978212	-1.347709
H	-6.953333	-1.197543	-1.275511
H	-7.405773	-3.086520	1.138649
H	-8.754916	-1.224578	1.960127
H	-8.300241	-0.226556	0.473183
H	-4.205937	0.959396	0.237181

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	1.714567
F2	C29	1.326433
F3	C29	1.334720
F4	C29	1.338339
O5	C13	1.476066
O5	C25	1.298854
O6	C30	1.471163
O6	C23	1.292689
O7	C16	1.205587
O8	C21	1.207846
O9	C23	1.222837
O10	C25	1.261038
O10	H51	1.044543
N11	C14	1.428142
N11	C21	1.412055
N11	C16	1.399421
N12	C27	1.469445
N12	C16	1.386708
N12	C15	1.374673
C13	C23	1.535199
C13	C17	1.523685
C13	C18	1.515205
C14	C24	1.388571
C14	C20	1.374586
C15	C29	1.524701
C15	C22	1.337731
C17	H33	1.089408
C17	H35	1.089195
C17	H34	1.088997
C18	H38	1.088353
C18	H37	1.088134
C18	H36	1.086824
C19	C25	1.451728
C19	C26	1.406951
C19	C20	1.400415
C20	H39	1.077889
C21	C22	1.446536
C22	H40	1.076587
C24	C28	1.381684
C24	H41	1.080626
C26	C28	1.384622
C27	H42	1.087967
C27	H43	1.083494
C27	H44	1.083339
C28	H45	1.080481
C30	C31	1.490746
C30	H47	1.087276
C30	H46	1.086827
C31	C32	1.323096
C31	H48	1.084802
C32	H50	1.083788
C32	H49	1.081931

Total SCF energy

	Value	Units
Total Energy	-2094.14564222	Eh
Nuclear Repulsion	3480.64404198	Eh
Electronic Energy	-5574.78968420	Eh
One Electron Energy	-9770.88208096	Eh
Two Electron Energy	4196.09239676	Eh
Potential Energy	-4181.25966213	Eh
Kinetic Energy	2087.11401991	Eh
Virial Ratio	2.00336906
Dispersion correction	-0.027163771	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-49.24268	45.34525	-3.89743
y	-13.11597	12.06553	-1.05044
z	9.59182	-8.85724	0.73458
μ [Debye]			10.42849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.14564222	Eh
Final Single Point Energy	-2094.17285789
Nuclear Repulsion	3480.64404198	Eh
Zero point vibrational energy	0.38068177	Eh
Dispersion correction	-0.027163771	Eh


Total enthalpy	-2093.76088041	Eh
Final Gibbs free energy	-2093.85011626	Eh

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