butafenacil_CONF576_gas

Title:	butafenacil_CONF576_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365027
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_CONF576_gas
Cl	3.516178	-3.544701	-1.275843
F	-6.315584	0.470554	0.509338
F	-5.131227	1.719403	1.814907
F	-5.400238	2.256528	-0.241525
O	3.061486	-0.246583	1.293400
O	2.765151	1.970500	0.001674
O	-1.956504	-2.085765	1.569944
O	-1.415299	0.319359	-2.234629
O	4.873578	2.628281	0.380350
O	4.138303	-0.615372	-0.639339
N	-1.675977	-0.881287	-0.323087
N	-3.575549	-0.577451	1.042233
C	3.946236	0.815568	1.679743
C	-0.424436	-1.536283	-0.540862
C	-3.972748	0.445275	0.214169
C	-2.370723	-1.242056	0.819957
C	5.351998	0.317879	1.976449
C	3.310498	1.412825	2.933336
C	1.971049	-1.532215	-0.309356
C	0.732608	-0.944999	-0.076343
C	-2.068048	0.089607	-1.247751
C	-3.289255	0.782676	-0.888422
C	3.950686	1.898102	0.595792
C	-0.368145	-2.739228	-1.220334
C	3.193186	-0.775301	0.078435
C	2.021901	-2.742483	-0.995816
C	-4.322413	-1.000549	2.227551
C	0.854577	-3.348663	-1.436514
C	-5.218573	1.229062	0.577800
C	2.603552	2.880084	-1.092265
C	1.303037	2.547109	-1.739867
C	0.309316	3.410990	-1.889427
H	5.305926	-0.483542	2.713952
H	5.860791	-0.048676	1.089824
H	5.948432	1.125726	2.396290
H	3.287052	0.670467	3.731226
H	3.896514	2.262909	3.280382
H	2.290884	1.749063	2.747459
H	0.678775	-0.000838	0.447874
H	-3.605761	1.582833	-1.537003
H	-1.274804	-3.205673	-1.581044
H	-3.989257	-1.994920	2.499490
H	-4.141320	-0.338358	3.071916
H	-5.385211	-1.048518	2.018680
H	0.907089	-4.295096	-1.955576
H	3.434211	2.756085	-1.792060
H	2.621057	3.910935	-0.729873
H	1.194250	1.536017	-2.118805
H	-0.604841	3.125256	-2.390405
H	0.374126	4.430026	-1.526958

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	1.718963
F2	C29	1.335460
F3	C29	1.333603
F4	C29	1.326643
O5	C13	1.435343
O5	C25	1.331551
O6	C23	1.328048
O6	C30	1.431838
O7	C16	1.202457
O8	C21	1.205320
O9	C23	1.196372
O10	C25	1.197507
N11	C14	1.429266
N11	C16	1.385415
N11	C21	1.396910
N12	C27	1.463488
N12	C16	1.393812
N12	C15	1.374564
C13	C17	1.520492
C13	C23	1.531943
C13	C18	1.527211
C14	C20	1.379908
C14	C24	1.382725
C15	C22	1.340414
C15	C29	1.516123
C17	H35	1.088401
C17	H34	1.085973
C17	H33	1.090096
C18	H37	1.089265
C18	H38	1.089596
C18	H36	1.090080
C19	C25	1.488932
C19	C26	1.392322
C19	C20	1.390271
C20	H39	1.081268
C21	C22	1.449417
C22	H40	1.077536
C24	C28	1.383183
C24	H41	1.081533
C26	C28	1.387197
C27	H43	1.088230
C27	H44	1.084190
C27	H42	1.083382
C28	H45	1.080703
C30	H47	1.092835
C30	H46	1.093199
C30	C31	1.490503
C31	H48	1.085235
C31	C32	1.325194
C32	H49	1.080882
C32	H50	1.083521

Total SCF energy

	Value	Units
Total Energy	-2093.78477237	Eh
Nuclear Repulsion	3611.72343046	Eh
Electronic Energy	-5705.50820283	Eh
One Electron Energy	-10060.13711657	Eh
Two Electron Energy	4354.62891373	Eh
Potential Energy	-4180.68355513	Eh
Kinetic Energy	2086.89878276	Eh
Virial Ratio	2.00329963
Dispersion correction	-0.029881961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.20249	-28.47221	-2.26972
y	12.17309	-12.14947	0.02362
z	9.06181	-8.00739	1.05442
μ [Debye]			6.36160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78477237	Eh
Final Single Point Energy	-2093.81465433
Nuclear Repulsion	3611.72343046	Eh
Dispersion correction	-0.029881961	Eh

Report data

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