BUTAFENACIL_7

Title:	BUTAFENACIL_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285708
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_7
Cl	2.355108	-4.724870	-0.825221
F	-4.534608	3.330929	-0.501883
F	-6.041706	1.821291	-0.778863
F	-5.448504	2.416917	1.217529
O	2.530677	-0.616639	0.414065
O	3.934005	2.537302	0.163589
O	-3.629833	-2.329255	0.542734
O	-0.447147	0.753582	-0.581528
O	1.942046	1.789392	-0.294272
O	3.518202	-2.533240	1.107901
N	-2.025412	-0.830451	-0.051741
N	-4.272806	-0.161602	0.329356
C	3.648409	0.231355	0.617227
C	-1.049770	-1.879725	-0.127898
C	-3.922907	1.111556	-0.019323
C	-3.338161	-1.191854	0.291194
C	4.836722	-0.161263	-0.262221
C	4.013355	0.359246	2.096697
C	1.237975	-2.500619	0.270601
C	0.150647	-1.669255	0.500860
C	-1.615967	0.471718	-0.342160
C	-2.667295	1.452497	-0.347318
C	3.114896	1.572043	0.131357
C	-1.228734	-3.012162	-0.911349
C	2.566240	-1.968148	0.674298
C	1.057674	-3.650511	-0.490865
C	-5.637774	-0.565830	0.698200
C	-0.188315	-3.910351	-1.053538
C	-5.006690	2.186810	-0.022581
C	3.529274	3.891642	-0.295716
C	4.715742	4.773398	-0.163486
C	5.270824	5.369231	-1.205705
H	5.619641	0.590745	-0.192699
H	5.228231	-1.113663	0.083631
H	4.529224	-0.263832	-1.302926
H	4.786609	1.112868	2.230764
H	3.140698	0.631789	2.690551
H	4.390935	-0.598432	2.445109
H	0.277401	-0.802853	1.127178
H	-2.406372	2.461480	-0.615402
H	-2.170918	-3.198840	-1.405677
H	-6.214575	-0.811145	-0.190919
H	-5.560384	-1.446226	1.325241
H	-6.124792	0.228622	1.250292
H	-0.319355	-4.802225	-1.649751
H	2.698427	4.190536	0.342386
H	3.188616	3.794602	-1.324528
H	5.091183	4.938673	0.840056
H	6.110262	6.040966	-1.087656
H	4.900171	5.219399	-2.213261
H	1.274450	1.051327	-0.314913

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	1.717375
F2	C29	1.327253
F3	C29	1.332976
F4	C29	1.336421
O5	C13	1.417637
O5	C25	1.376794
O6	C30	1.486272
O6	C23	1.266374
O7	C16	1.200844
O8	C21	1.225922
O9	C23	1.266482
O9	H51	0.995415
O10	C25	1.188937
N11	C14	1.434801
N11	C16	1.404111
N11	C21	1.395576
N12	C27	1.470573
N12	C16	1.391559
N12	C15	1.365627
C13	C17	1.529597
C13	C18	1.529174
C13	C23	1.522547
C14	C24	1.388610
C14	C20	1.371363
C15	C29	1.526685
C15	C22	1.341784
C17	H35	1.090019
C17	H33	1.087801
C17	H34	1.086259
C18	H37	1.090171
C18	H36	1.088045
C18	H38	1.086786
C19	C25	1.486871
C19	C26	1.390896
C19	C20	1.387972
C20	H39	1.076565
C21	C22	1.437792
C22	H40	1.076102
C24	C28	1.381822
C24	H41	1.080240
C26	C28	1.391620
C27	H42	1.087847
C27	H43	1.083636
C27	H44	1.083119
C28	H45	1.080778
C30	C31	1.484144
C30	H46	1.089412
C30	H47	1.088080
C31	C32	1.322631
C31	H48	1.084144
C32	H50	1.083975
C32	H49	1.081582

Total SCF energy

	Value	Units
Total Energy	-2094.13748575	Eh
Nuclear Repulsion	3549.75356974	Eh
Electronic Energy	-5643.89105548	Eh
One Electron Energy	-9908.97834743	Eh
Two Electron Energy	4265.08729195	Eh
Potential Energy	-4181.24596332	Eh
Kinetic Energy	2087.10847758	Eh
Virial Ratio	2.00336782
Dispersion correction	-0.028071513	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.63843	-37.14740	2.49103
y	15.93174	-12.70047	3.23127
z	3.16935	-3.36652	-0.19717
μ [Debye]			10.38261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.13748575	Eh
Final Single Point Energy	-2094.16559983
Nuclear Repulsion	3549.75356974	Eh
Zero point vibrational energy	0.38094954	Eh
Dispersion correction	-0.028071513	Eh


Total enthalpy	-2093.75308808	Eh
Final Gibbs free energy	-2093.84240963	Eh

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