butafenacil_CONF641_gas

Title:	butafenacil_CONF641_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365010
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_CONF641_gas
Cl	3.398904	-2.111877	0.673453
F	-6.911723	-0.651593	-1.827151
F	-7.080625	-0.398394	0.294478
F	-6.647998	1.294139	-0.972002
O	3.458445	0.242842	-1.046558
O	4.676418	1.244328	1.066649
O	-2.293846	0.428591	1.579234
O	-2.296412	-2.077810	-2.198134
O	5.250217	3.102782	-0.039272
O	2.085637	1.818987	-0.247948
N	-2.292791	-0.826046	-0.301706
N	-4.250419	0.272344	0.424814
C	4.522805	1.175221	-1.289125
C	-0.911513	-1.121994	-0.092304
C	-4.921406	-0.281963	-0.639528
C	-2.902023	-0.009768	0.638858
C	4.200292	2.092199	-2.458606
C	5.736467	0.303981	-1.601794
C	1.400417	-0.444147	-0.171613
C	0.048752	-0.165614	-0.347668
C	-2.908704	-1.386762	-1.425279
C	-4.318384	-1.070048	-1.539959
C	4.832181	1.980932	-0.024380
C	-0.538784	-2.374630	0.361477
C	2.345521	0.668001	-0.474024
C	1.766542	-1.702443	0.305133
C	-4.871804	1.200818	1.369612
C	0.796991	-2.659951	0.567994
C	-6.404277	-0.003873	-0.786303
C	4.886811	1.882666	2.328689
C	4.593479	0.874134	3.385836
C	5.432174	0.576373	4.367207
H	5.072085	2.691966	-2.712610
H	3.938739	1.492794	-3.330893
H	3.381451	2.772166	-2.239009
H	6.612589	0.929850	-1.766947
H	5.951315	-0.390028	-0.790433
H	5.558705	-0.273751	-2.508930
H	-0.242071	0.817691	-0.691963
H	-4.849013	-1.504987	-2.370571
H	-1.287936	-3.127696	0.564912
H	-5.697822	0.735231	1.898953
H	-4.122030	1.484576	2.097066
H	-5.214974	2.099696	0.864329
H	1.092381	-3.629016	0.943947
H	4.214456	2.741599	2.411643
H	5.911203	2.254492	2.405987
H	3.620655	0.396035	3.337367
H	5.170093	-0.133205	5.139559
H	6.411705	1.032878	4.441126

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	1.722760
F2	C29	1.326803
F3	C29	1.334609
F4	C29	1.333686
O5	C13	1.435629
O5	C25	1.321800
O6	C23	1.325591
O6	C30	1.429855
O7	C16	1.202641
O8	C21	1.204057
O9	C23	1.197298
O10	C25	1.201424
N11	C21	1.398631
N11	C14	1.428063
N11	C16	1.386410
N12	C16	1.394121
N12	C15	1.374883
N12	C27	1.463156
C13	C17	1.520707
C13	C23	1.531164
C13	C18	1.526367
C14	C24	1.383453
C14	C20	1.379124
C15	C29	1.515844
C15	C22	1.339959
C17	H34	1.090221
C17	H33	1.088238
C17	H35	1.086774
C18	H36	1.089301
C18	H37	1.089089
C18	H38	1.090078
C19	C26	1.394505
C19	C20	1.391249
C19	C25	1.490486
C20	H39	1.081668
C21	C22	1.449364
C22	H40	1.077337
C24	C28	1.381431
C24	H41	1.081537
C26	C28	1.387785
C27	H43	1.082529
C27	H44	1.086765
C27	H42	1.085946
C28	H45	1.080594
C30	H47	1.092524
C30	H46	1.093942
C30	C31	1.490215
C31	H48	1.085041
C31	C32	1.324824
C32	H49	1.081071
C32	H50	1.083209

Total SCF energy

	Value	Units
Total Energy	-2093.78427642	Eh
Nuclear Repulsion	3500.86217848	Eh
Electronic Energy	-5594.64645491	Eh
One Electron Energy	-9838.75178287	Eh
Two Electron Energy	4244.10532796	Eh
Potential Energy	-4180.69503791	Eh
Kinetic Energy	2086.91076149	Eh
Virial Ratio	2.00329363
Dispersion correction	-0.027824687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.00756	-48.96160	-0.95404
y	12.34162	-12.92177	-0.58015
z	8.58662	-8.06868	0.51794
μ [Debye]			3.12860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78427642	Eh
Final Single Point Energy	-2093.81210111
Nuclear Repulsion	3500.86217848	Eh
Dispersion correction	-0.027824687	Eh

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