butafenacil_CONF192_gas

Title:	butafenacil_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365096
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_CONF192_gas
Cl	3.367090	-3.113346	0.097196
F	-6.595337	0.108279	-1.957152
F	-6.925688	-0.055060	0.155323
F	-6.090901	1.753503	-0.681328
O	3.723845	-0.293128	-0.056419
O	3.506513	2.065096	1.121286
O	-1.971652	0.101833	1.592082
O	-2.413891	-2.313837	-2.223391
O	4.843199	3.036339	-0.391311
O	2.307798	0.924246	-1.278645
N	-2.177871	-1.093573	-0.318375
N	-3.969947	0.196690	0.511628
C	4.799956	0.636604	-0.245324
C	-0.831012	-1.546922	-0.180794
C	-4.696661	-0.145884	-0.603693
C	-2.654595	-0.238867	0.662038
C	5.341303	0.568575	-1.665012
C	5.863575	0.204839	0.761663
C	1.538715	-1.106520	-0.339891
C	0.213850	-0.691365	-0.453589
C	-2.892739	-1.537949	-1.437569
C	-4.220808	-0.970857	-1.545954
C	4.368983	2.059300	0.115569
C	-0.575921	-2.854232	0.192532
C	2.557613	-0.055107	-0.626985
C	1.785647	-2.434120	0.016111
C	-4.464093	1.086534	1.562527
C	0.729159	-3.296880	0.276960
C	-6.090484	0.423171	-0.771385
C	3.014154	3.332096	1.572551
C	3.976127	4.011155	2.491475
C	3.723414	4.221552	3.775526
H	6.231241	1.187826	-1.754452
H	5.619898	-0.458956	-1.899319
H	4.621521	0.914895	-2.402360
H	6.725545	0.867793	0.700071
H	5.482941	0.225222	1.781957
H	6.198102	-0.808412	0.539516
H	0.015942	0.326924	-0.758515
H	-4.795054	-1.240949	-2.416458
H	-1.390356	-3.533229	0.404481
H	-4.358702	2.132472	1.280540
H	-5.500194	0.872200	1.798171
H	-3.876495	0.915081	2.456255
H	0.935905	-4.323681	0.542370
H	2.083379	3.102975	2.090126
H	2.783724	3.964395	0.712372
H	4.908273	4.352705	2.056147
H	4.427182	4.734632	4.416191
H	2.799681	3.894285	4.237270

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	1.723045
F2	C29	1.326679
F3	C29	1.336061
F4	C29	1.333377
O5	C13	1.434609
O5	C25	1.319961
O6	C23	1.324898
O6	C30	1.432252
O7	C16	1.203108
O8	C21	1.203667
O9	C23	1.198505
O10	C25	1.202581
N11	C16	1.385279
N11	C14	1.427755
N11	C21	1.400393
N12	C16	1.393730
N12	C27	1.463008
N12	C15	1.374559
C13	C17	1.520920
C13	C18	1.527000
C13	C23	1.529721
C14	C24	1.383294
C14	C20	1.377727
C15	C29	1.514822
C15	C22	1.339728
C17	H33	1.087870
C17	H34	1.090108
C17	H35	1.087063
C18	H36	1.089171
C18	H38	1.089924
C18	H37	1.089173
C19	C26	1.396508
C19	C20	1.393036
C19	C25	1.491994
C20	H39	1.081231
C21	C22	1.448139
C22	H40	1.077258
C24	C28	1.380688
C24	H41	1.081325
C26	C28	1.388727
C27	H42	1.088398
C27	H43	1.083961
C27	H44	1.083244
C28	H45	1.080512
C30	H47	1.092157
C30	H46	1.089368
C30	C31	1.493631
C31	H48	1.084003
C31	C32	1.325488
C32	H49	1.081199
C32	H50	1.083325

Total SCF energy

	Value	Units
Total Energy	-2093.78476416	Eh
Nuclear Repulsion	3490.78588653	Eh
Electronic Energy	-5584.57065069	Eh
One Electron Energy	-9818.58916547	Eh
Two Electron Energy	4234.01851478	Eh
Potential Energy	-4180.69614167	Eh
Kinetic Energy	2086.91137751	Eh
Virial Ratio	2.00329357
Dispersion correction	-0.026938505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.86751	-45.93223	-1.06472
y	18.48455	-18.56253	-0.07798
z	15.19870	-13.85362	1.34508
μ [Debye]			4.36489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78476416	Eh
Final Single Point Energy	-2093.81170266
Nuclear Repulsion	3490.78588653	Eh
Dispersion correction	-0.026938505	Eh

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