butafenacil_CONF209_gas

Title:	butafenacil_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365091
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_CONF209_gas
Cl	3.357994	-3.069670	0.142762
F	-6.603982	0.113059	-1.986916
F	-6.958812	-0.061706	0.120824
F	-6.110693	1.749743	-0.695901
O	3.726284	-0.281755	-0.149786
O	3.639540	2.005739	1.192469
O	-2.018602	0.081947	1.612503
O	-2.421586	-2.315245	-2.218429
O	4.818280	3.059797	-0.393339
O	2.233585	1.010761	-1.185918
N	-2.201208	-1.094663	-0.311739
N	-4.004481	0.186005	0.509510
C	4.792456	0.653624	-0.365624
C	-0.851050	-1.536983	-0.168027
C	-4.720686	-0.152563	-0.613988
C	-2.690548	-0.249996	0.671410
C	5.224013	0.667003	-1.823817
C	5.925276	0.158063	0.530194
C	1.516945	-1.073007	-0.322965
C	0.186938	-0.672897	-0.439528
C	-2.907360	-1.540541	-1.435580
C	-4.236031	-0.975554	-1.553540
C	4.399475	2.054878	0.107768
C	-0.584855	-2.839733	0.212952
C	2.521617	-0.007250	-0.613126
C	1.774681	-2.397386	0.041647
C	-4.510701	1.068790	1.560392
C	0.724445	-3.267550	0.305299
C	-6.111951	0.419899	-0.793691
C	3.172970	3.246709	1.734942
C	4.213544	3.929874	2.560418
C	4.092005	4.120302	3.866587
H	6.114743	1.280605	-1.942209
H	5.468760	-0.346959	-2.140823
H	4.456840	1.066861	-2.482109
H	6.781430	0.826920	0.452137
H	5.619104	0.107788	1.574153
H	6.242346	-0.836263	0.216008
H	-0.020266	0.342631	-0.747444
H	-4.801893	-1.243855	-2.430141
H	-1.392487	-3.526373	0.426567
H	-5.547314	0.848005	1.787597
H	-3.928253	0.896737	2.457244
H	-4.408603	2.116251	1.283262
H	0.940255	-4.289932	0.580495
H	2.310875	2.979247	2.344861
H	2.833110	3.895216	0.924261
H	5.088982	4.296111	2.036719
H	4.849868	4.640184	4.436314
H	3.228652	3.769121	4.418864

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	1.723099
F2	C29	1.326662
F3	C29	1.336209
F4	C29	1.333435
O5	C13	1.434658
O5	C25	1.319568
O6	C23	1.325327
O6	C30	1.432470
O7	C16	1.203060
O8	C21	1.203742
O9	C23	1.198486
O10	C25	1.203079
N11	C16	1.385459
N11	C14	1.428015
N11	C21	1.400170
N12	C16	1.393818
N12	C27	1.462847
N12	C15	1.374709
C13	C17	1.520772
C13	C18	1.526876
C13	C23	1.530375
C14	C24	1.383171
C14	C20	1.377598
C15	C29	1.515132
C15	C22	1.339762
C17	H33	1.088083
C17	H34	1.090189
C17	H35	1.087101
C18	H36	1.089248
C18	H38	1.089922
C18	H37	1.089091
C19	C26	1.397623
C19	C20	1.393770
C19	C25	1.493117
C20	H39	1.081223
C21	C22	1.448617
C22	H40	1.077318
C24	C28	1.380515
C24	H41	1.081377
C26	C28	1.389134
C27	H44	1.088301
C27	H42	1.083944
C27	H43	1.083140
C28	H45	1.080542
C30	H47	1.092369
C30	H46	1.089378
C30	C31	1.493626
C31	H48	1.083874
C31	C32	1.325561
C32	H49	1.081306
C32	H50	1.083382

Total SCF energy

	Value	Units
Total Energy	-2093.78464575	Eh
Nuclear Repulsion	3485.96684152	Eh
Electronic Energy	-5579.75148727	Eh
One Electron Energy	-9808.98593934	Eh
Two Electron Energy	4229.23445207	Eh
Potential Energy	-4180.68506896	Eh
Kinetic Energy	2086.90042320	Eh
Virial Ratio	2.00329878
Dispersion correction	-0.026875325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.70297	-46.70581	-1.00284
y	18.12199	-18.25138	-0.12938
z	14.66118	-13.38535	1.27582
μ [Debye]			4.13787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78464575	Eh
Final Single Point Energy	-2093.81152108
Nuclear Repulsion	3485.96684152	Eh
Dispersion correction	-0.026875325	Eh

Report data

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