butafenacil_CONF573_gas

Title:	butafenacil_CONF573_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365028
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_CONF573_gas
Cl	3.525255	-3.806625	0.226496
F	-5.612403	1.207457	-2.207021
F	-6.298810	0.423472	-0.331706
F	-5.179494	2.269995	-0.396864
O	3.213386	0.192072	-1.009097
O	2.588952	1.786066	0.928931
O	-1.693522	-0.601810	1.713147
O	-1.642691	-1.534668	-2.723828
O	4.676783	2.570096	1.136893
O	4.011238	-0.839049	0.816070
N	-1.662772	-1.068072	-0.500738
N	-3.445764	0.133033	0.465682
C	4.071028	1.331654	-0.846160
C	-0.406483	-1.728185	-0.335371
C	-3.993239	0.273749	-0.787814
C	-2.226088	-0.516643	0.636071
C	3.585757	2.335524	-1.889801
C	5.534602	0.989154	-1.074080
C	1.990714	-1.602497	-0.174508
C	0.758358	-0.988458	-0.367705
C	-2.195146	-1.008401	-1.793450
C	-3.431744	-0.257901	-1.881865
C	3.847838	1.950021	0.537337
C	-0.359011	-3.098303	-0.156686
C	3.199165	-0.739588	-0.058362
C	2.030935	-2.980758	0.018532
C	-4.028607	0.707516	1.677726
C	0.861797	-3.726691	0.008756
C	-5.283996	1.052690	-0.931186
C	2.218538	2.243635	2.233368
C	0.843993	1.729276	2.492937
C	-0.185465	2.504640	2.800440
H	2.530633	2.574772	-1.760805
H	4.160260	3.257931	-1.816033
H	3.725266	1.930134	-2.891986
H	5.931769	0.326876	-0.310141
H	5.648816	0.512174	-2.047759
H	6.131692	1.899082	-1.074125
H	0.709624	0.081981	-0.513446
H	-3.866835	-0.148227	-2.861473
H	-1.271537	-3.678837	-0.147844
H	-5.107531	0.607462	1.678203
H	-3.645136	0.161372	2.531007
H	-3.757048	1.755920	1.790424
H	0.909091	-4.798412	0.138630
H	2.255709	3.334871	2.277382
H	2.928501	1.854754	2.968284
H	0.708551	0.653854	2.440189
H	-1.156626	2.079877	3.013268
H	-0.094823	3.582157	2.866221

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	1.719970
F2	C29	1.326484
F3	C29	1.336091
F4	C29	1.333511
O5	C25	1.331199
O5	C13	1.435530
O6	C23	1.328541
O6	C30	1.431130
O7	C16	1.204563
O8	C21	1.203232
O9	C23	1.196290
O10	C25	1.197492
N11	C14	1.428761
N11	C21	1.399317
N11	C16	1.383378
N12	C16	1.392380
N12	C27	1.462459
N12	C15	1.375057
C13	C18	1.520297
C13	C23	1.531749
C13	C17	1.527229
C14	C20	1.380252
C14	C24	1.382536
C15	C29	1.514384
C15	C22	1.339730
C17	H35	1.090036
C17	H33	1.089572
C17	H34	1.089188
C18	H37	1.090232
C18	H36	1.086258
C18	H38	1.088341
C19	C20	1.390349
C19	C25	1.489448
C19	C26	1.392295
C20	H39	1.081413
C21	C22	1.449221
C22	H40	1.077481
C24	H41	1.081574
C24	C28	1.382973
C26	C28	1.386865
C27	H43	1.083241
C27	H42	1.083553
C27	H44	1.088851
C28	H45	1.080597
C30	C31	1.490408
C30	H46	1.092756
C30	H47	1.093333
C31	C32	1.324965
C31	H48	1.085200
C32	H50	1.083322
C32	H49	1.081144

Total SCF energy

	Value	Units
Total Energy	-2093.78471160	Eh
Nuclear Repulsion	3615.97502254	Eh
Electronic Energy	-5709.75973414	Eh
One Electron Energy	-10068.47721086	Eh
Two Electron Energy	4358.71747672	Eh
Potential Energy	-4180.69190938	Eh
Kinetic Energy	2086.90719779	Eh
Virial Ratio	2.00329555
Dispersion correction	-0.030156728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.77949	-28.85626	-2.07677
y	17.89523	-17.26121	0.63403
z	9.04660	-9.09431	-0.04772
μ [Debye]			5.52059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7847116	Eh
Final Single Point Energy	-2093.81486832
Nuclear Repulsion	3615.97502254	Eh
Dispersion correction	-0.030156728	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License