BUTAFENACIL_4

Title:	BUTAFENACIL_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285711
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_4
Cl	-2.316298	4.087241	-0.492131
F	6.913800	-1.094675	1.296629
F	5.904895	-2.762100	0.385340
F	6.900572	-1.284570	-0.845608
O	-2.222701	-0.320252	-0.207014
O	-5.119836	-2.329784	-0.438658
O	1.879541	-0.618742	-1.619872
O	3.257857	2.077400	1.780593
O	-5.068112	-0.112511	-0.278604
O	-3.361478	1.534816	0.337042
N	2.578665	0.776301	0.036247
N	3.955945	-0.966990	-0.765576
C	-3.095906	-1.381881	0.331637
C	1.377948	1.541012	-0.078435
C	4.883530	-0.641806	0.199440
C	2.744690	-0.298277	-0.840220
C	-3.119356	-1.295449	1.852711
C	-2.439997	-2.652599	-0.169112
C	-1.032322	1.682084	-0.085744
C	0.148681	0.935303	0.018724
C	3.498071	1.156937	1.040532
C	4.700291	0.351008	1.075801
C	-4.531147	-1.207010	-0.185279
C	1.450115	2.912399	-0.282568
C	-2.283127	0.956430	0.032431
C	-0.948888	3.072965	-0.291670
C	4.128684	-2.074167	-1.714623
C	0.297816	3.667535	-0.386025
C	6.169912	-1.457628	0.261138
C	-6.555420	-2.304985	-0.760628
C	-7.358236	-2.285731	0.495179
C	-8.147540	-1.276218	0.824389
H	-3.719722	-2.115420	2.245233
H	-2.106057	-1.397309	2.238487
H	-3.549384	-0.361352	2.211445
H	-2.985217	-3.520229	0.192951
H	-2.419012	-2.679791	-1.256740
H	-1.418371	-2.698011	0.203355
H	0.088752	-0.130247	0.172475
H	5.434177	0.591925	1.825905
H	2.413558	3.396425	-0.358620
H	3.832826	-3.018793	-1.262543
H	3.494656	-1.874643	-2.570265
H	5.160922	-2.128882	-2.038811
H	0.359724	4.733219	-0.553087
H	-6.691486	-3.221861	-1.328107
H	-6.752484	-1.441916	-1.391919
H	-7.285835	-3.163573	1.128373
H	-8.745556	-1.299431	1.725716
H	-8.233987	-0.396703	0.197049
H	-4.181459	0.919087	0.138351

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	1.714278
F2	C29	1.325649
F3	C29	1.336902
F4	C29	1.337423
O5	C13	1.476377
O5	C25	1.300347
O6	C30	1.471455
O6	C23	1.292818
O7	C16	1.207906
O8	C21	1.205257
O9	C23	1.222689
O10	C25	1.261015
O10	H51	1.044495
N11	C14	1.428165
N11	C21	1.413782
N11	C16	1.396595
N12	C27	1.468458
N12	C16	1.385600
N12	C15	1.377467
C13	C23	1.535480
C13	C17	1.523708
C13	C18	1.515154
C14	C24	1.388373
C14	C20	1.373834
C15	C29	1.524517
C15	C22	1.336886
C17	H33	1.089433
C17	H35	1.089106
C17	H34	1.089024
C18	H38	1.088354
C18	H37	1.088170
C18	H36	1.086801
C19	C25	1.450880
C19	C26	1.408516
C19	C20	1.401201
C20	H39	1.078252
C21	C22	1.447791
C22	H40	1.076701
C24	C28	1.381567
C24	H41	1.080873
C26	C28	1.384445
C27	H42	1.088222
C27	H43	1.083478
C27	H44	1.083331
C28	H45	1.080474
C30	C31	1.490616
C30	H47	1.087313
C30	H46	1.086834
C31	C32	1.323063
C31	H48	1.084796
C32	H50	1.083778
C32	H49	1.081921

Total SCF energy

	Value	Units
Total Energy	-2094.14478036	Eh
Nuclear Repulsion	3487.59687813	Eh
Electronic Energy	-5581.74165849	Eh
One Electron Energy	-9784.63274112	Eh
Two Electron Energy	4202.89108263	Eh
Potential Energy	-4181.25853105	Eh
Kinetic Energy	2087.11375069	Eh
Virial Ratio	2.00336878
Dispersion correction	-0.027168845	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-51.87123	47.65214	-4.21909
y	-19.91437	18.18363	-1.73074
z	1.32962	-1.44802	-0.11840
μ [Debye]			11.59523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.14478036	Eh
Final Single Point Energy	-2094.17201618
Nuclear Repulsion	3487.59687813	Eh
Zero point vibrational energy	0.38068963	Eh
Dispersion correction	-0.027168845	Eh


Total enthalpy	-2093.76004259	Eh
Final Gibbs free energy	-2093.8492873	Eh

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