butafenacil_CONF196_gas

Title:	butafenacil_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF196_gas
Cl	3.369439	-3.225706	-0.619624
F	-6.236790	1.027596	1.204814
F	-6.114062	1.729046	-0.814494
F	-6.899359	-0.228239	-0.424869
O	3.756324	-0.434320	0.083818
O	3.372646	2.143717	-0.315904
O	-2.577594	-2.359343	1.370538
O	-1.591809	0.472099	-2.031061
O	4.745467	2.693080	1.370959
O	2.378666	0.270451	1.697853
N	-2.088940	-0.964506	-0.341216
N	-4.229280	-0.972883	0.647669
C	4.807432	0.451317	0.496654
C	-0.768907	-1.505642	-0.394910
C	-4.579599	0.073504	-0.171542
C	-2.937229	-1.493755	0.617012
C	5.818035	0.403671	-0.645879
C	5.439945	-0.010146	1.799921
C	1.577458	-1.294302	0.116776
C	0.270779	-0.823624	0.198885
C	-2.396875	0.070183	-1.231172
C	-3.739761	0.591967	-1.077967
C	4.295267	1.890555	0.605969
C	-0.529281	-2.694393	-1.059816
C	2.610014	-0.418471	0.740937
C	1.807999	-2.502002	-0.539689
C	-5.118359	-1.552865	1.654558
C	0.755516	-3.199164	-1.116431
C	-5.971636	0.655983	-0.047885
C	2.855551	3.476545	-0.385056
C	3.734479	4.348956	-1.219586
C	4.355710	5.422604	-0.754456
H	5.363305	0.691178	-1.593138
H	6.646981	1.079841	-0.440423
H	6.218792	-0.604730	-0.749084
H	4.762407	0.079403	2.645822
H	5.750982	-1.051000	1.705122
H	6.323771	0.587038	2.017532
H	0.080439	0.101312	0.726032
H	-4.021434	1.409807	-1.720191
H	-1.342164	-3.232817	-1.527888
H	-5.132781	-0.955528	2.564260
H	-6.125687	-1.660855	1.269454
H	-4.748985	-2.540257	1.903633
H	0.947639	-4.139378	-1.613160
H	2.721788	3.891143	0.615122
H	1.873124	3.365503	-0.845166
H	3.840589	4.068783	-2.262665
H	4.967645	6.044716	-1.393178
H	4.280776	5.716387	0.284735

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.722856
F2	C29	1.333288
F3	C29	1.326438
F4	C29	1.335902
O5	C25	1.321394
O5	C13	1.435136
O6	C30	1.431293
O6	C23	1.328597
O7	C16	1.202656
O8	C21	1.203948
O9	C23	1.196635
O10	C25	1.201592
N11	C21	1.399081
N11	C16	1.384883
N11	C14	1.427655
N12	C16	1.393429
N12	C27	1.463102
N12	C15	1.374320
C13	C17	1.526096
C13	C18	1.520370
C13	C23	1.531558
C14	C24	1.382986
C14	C20	1.377929
C15	C29	1.514048
C15	C22	1.340052
C17	H34	1.089298
C17	H33	1.089376
C17	H35	1.090014
C18	H38	1.088638
C18	H37	1.090462
C18	H36	1.087486
C19	C26	1.393784
C19	C20	1.391291
C19	C25	1.490915
C20	H39	1.081490
C21	C22	1.448818
C22	H40	1.077336
C24	C28	1.381558
C24	H41	1.081559
C26	C28	1.387943
C27	H44	1.083244
C27	H43	1.083825
C27	H42	1.088383
C28	H45	1.080580
C30	H46	1.090935
C30	C31	1.493337
C30	H47	1.090502
C31	H48	1.085251
C31	C32	1.324762
C32	H49	1.081413
C32	H50	1.082516

Total SCF energy

	Value	Units
Total Energy	-2093.78423521	Eh
Nuclear Repulsion	3499.96197192	Eh
Electronic Energy	-5593.74620714	Eh
One Electron Energy	-9837.07898697	Eh
Two Electron Energy	4243.33277984	Eh
Potential Energy	-4180.70612639	Eh
Kinetic Energy	2086.92189118	Eh
Virial Ratio	2.00328826
Dispersion correction	-0.027305775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.64694	-44.86068	-1.21374
y	14.43199	-14.80907	-0.37709
z	2.68175	-3.29132	-0.60957
μ [Debye]			3.58288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78423521	Eh
Final Single Point Energy	-2093.81154099
Nuclear Repulsion	3499.96197192	Eh
Dispersion correction	-0.027305775	Eh

Report data

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