butafenacil_CONF106_gas

Title:	butafenacil_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365128
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_CONF106_gas
Cl	3.432143	-2.219633	-1.458678
F	-6.599585	1.362459	-0.507321
F	-7.029771	-0.559360	0.332031
F	-6.235599	1.015346	1.577318
O	3.550449	-0.618811	0.929886
O	4.906549	1.271811	-0.354767
O	-2.187559	-1.894841	1.482500
O	-2.252720	0.389852	-2.433166
O	5.290371	2.362320	1.566973
O	2.230278	1.183056	0.952646
N	-2.210203	-0.742609	-0.462986
N	-4.119763	-0.835292	0.919071
C	4.601412	0.053017	1.640979
C	-0.845195	-1.103840	-0.676296
C	-4.758786	0.010457	0.043242
C	-2.793941	-1.206601	0.704104
C	5.808899	-0.871142	1.508637
C	4.233763	0.255793	3.102257
C	1.492067	-0.753697	-0.186399
C	0.151890	-0.417556	-0.017791
C	-2.827334	0.061147	-1.427760
C	-4.181030	0.449171	-1.083650
C	4.944930	1.385098	0.966813
C	-0.522010	-2.126438	-1.549376
C	2.458942	0.053375	0.610382
C	1.811012	-1.775729	-1.081632
C	-4.718463	-1.332144	2.158560
C	0.804349	-2.450824	-1.759195
C	-6.169221	0.461139	0.366008
C	5.175152	2.439246	-1.140515
C	3.941825	3.260883	-1.317974
C	3.392042	3.493891	-2.500953
H	6.680500	-0.417575	1.979416
H	5.610714	-1.819353	2.008701
H	6.043731	-1.076263	0.465428
H	5.096015	0.623895	3.655207
H	3.425467	0.970794	3.232880
H	3.937183	-0.697939	3.539390
H	-0.101164	0.393747	0.651051
H	-4.688415	1.107258	-1.769421
H	-1.299256	-2.664784	-2.074429
H	-5.752856	-1.617292	2.005151
H	-4.171204	-2.214096	2.468407
H	-4.653627	-0.593316	2.955191
H	1.066062	-3.232549	-2.457803
H	5.531588	2.064115	-2.099602
H	5.974082	3.023129	-0.678528
H	3.503383	3.680102	-0.419353
H	2.508636	4.108376	-2.604074
H	3.804384	3.083259	-3.414870

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	1.722580
F2	C29	1.326761
F3	C29	1.335335
F4	C29	1.333725
O5	C13	1.435803
O5	C25	1.321100
O6	C30	1.432638
O6	C23	1.326982
O7	C16	1.203027
O8	C21	1.203773
O9	C23	1.197700
O10	C25	1.202336
N11	C21	1.399165
N11	C16	1.384968
N11	C14	1.428018
N12	C16	1.393515
N12	C27	1.463433
N12	C15	1.375034
C13	C17	1.526306
C13	C18	1.520400
C13	C23	1.531974
C14	C24	1.382904
C14	C20	1.377967
C15	C29	1.515460
C15	C22	1.340208
C17	H33	1.089516
C17	H35	1.088809
C17	H34	1.090158
C18	H36	1.088454
C18	H37	1.087029
C18	H38	1.090252
C19	C26	1.395606
C19	C20	1.391939
C19	C25	1.490326
C20	H39	1.081480
C21	C22	1.449644
C22	H40	1.077404
C24	C28	1.381477
C24	H41	1.081484
C26	C28	1.388602
C27	H43	1.083207
C27	H42	1.083888
C27	H44	1.088435
C28	H45	1.080574
C30	H47	1.092081
C30	C31	1.492540
C30	H46	1.089779
C31	C32	1.325139
C31	H48	1.084203
C32	H50	1.083462
C32	H49	1.081033

Total SCF energy

	Value	Units
Total Energy	-2093.78437560	Eh
Nuclear Repulsion	3516.38072764	Eh
Electronic Energy	-5610.16510324	Eh
One Electron Energy	-9870.02155727	Eh
Two Electron Energy	4259.85645403	Eh
Potential Energy	-4180.68579611	Eh
Kinetic Energy	2086.90142052	Eh
Virial Ratio	2.00329817
Dispersion correction	-0.027812685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.97586	-44.93091	-0.95505
y	6.29091	-7.30225	-1.01134
z	7.58325	-7.48686	0.09639
μ [Debye]			3.54418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7843756	Eh
Final Single Point Energy	-2093.81218828
Nuclear Repulsion	3516.38072764	Eh
Dispersion correction	-0.027812685	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License