butafenacil_CONF744_gas

Title:	butafenacil_CONF744_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364996
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_CONF744_gas
Cl	3.335438	-3.874199	0.191927
F	-5.477022	2.211946	-0.676629
F	-6.129335	0.650480	-1.988972
F	-6.374211	0.419372	0.127208
O	3.108365	0.186431	-0.941609
O	2.499379	1.669421	1.089611
O	-1.489824	0.013108	1.498699
O	-2.107666	-1.996418	-2.525305
O	4.595107	2.439966	1.322588
O	3.902100	-0.957238	0.816688
N	-1.795267	-1.013716	-0.497583
N	-3.433460	0.432860	0.398420
C	3.980718	1.303067	-0.711525
C	-0.546075	-1.690921	-0.341666
C	-4.193683	0.228640	-0.728502
C	-2.186416	-0.175554	0.535058
C	3.520643	2.370131	-1.702354
C	5.442076	0.953709	-0.947964
C	1.855210	-1.625932	-0.183413
C	0.638139	-0.981617	-0.377685
C	-2.521628	-1.257317	-1.670236
C	-3.789267	-0.558409	-1.733982
C	3.757778	1.855511	0.699976
C	-0.529169	-3.062698	-0.159250
C	3.082490	-0.795085	-0.041048
C	1.863717	-3.006517	-0.000561
C	-3.813925	1.349780	1.473466
C	0.676348	-3.722089	-0.008264
C	-5.554914	0.888270	-0.817519
C	2.115483	2.158817	2.380500
C	1.732773	3.600316	2.309703
C	2.379611	4.563974	2.948236
H	3.667186	2.020716	-2.724456
H	2.467652	2.617588	-1.570768
H	4.105978	3.278874	-1.568688
H	5.832430	0.265061	-0.204315
H	5.553270	0.505036	-1.935464
H	6.047630	1.857702	-0.920554
H	0.621890	0.089050	-0.523176
H	-4.389720	-0.720071	-2.613807
H	-1.453012	-3.624256	-0.139430
H	-4.852169	1.215001	1.755629
H	-3.201775	1.127543	2.338535
H	-3.641209	2.385908	1.187822
H	0.696789	-4.795344	0.115576
H	2.913945	1.994692	3.105287
H	1.260804	1.541783	2.660265
H	0.867364	3.839198	1.699616
H	2.063268	5.596314	2.887601
H	3.256224	4.357358	3.548599

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	1.719269
F2	C29	1.333430
F3	C29	1.326200
F4	C29	1.335523
O5	C25	1.332311
O5	C13	1.435554
O6	C23	1.330418
O6	C30	1.432927
O7	C16	1.203926
O8	C21	1.203652
O9	C23	1.195974
O10	C25	1.197399
N11	C14	1.429475
N11	C21	1.400734
N11	C16	1.386312
N12	C27	1.463291
N12	C15	1.374626
N12	C16	1.394258
C13	C18	1.521027
C13	C23	1.532068
C13	C17	1.527101
C14	C24	1.383956
C14	C20	1.380859
C15	C29	1.515251
C15	C22	1.339399
C17	H33	1.090073
C17	H34	1.089651
C17	H35	1.089173
C18	H38	1.088416
C18	H37	1.090334
C18	H36	1.086106
C19	C25	1.488889
C19	C26	1.392667
C19	C20	1.390736
C20	H39	1.080629
C21	C22	1.448946
C22	H40	1.077391
C24	C28	1.382340
C24	H41	1.081308
C26	C28	1.386343
C27	H44	1.088570
C27	H42	1.084312
C27	H43	1.082803
C28	H45	1.080570
C30	H47	1.090631
C30	C31	1.493117
C30	H46	1.090777
C31	C32	1.324674
C31	H48	1.085451
C32	H50	1.082394
C32	H49	1.081423

Total SCF energy

	Value	Units
Total Energy	-2093.78295887	Eh
Nuclear Repulsion	3566.64211365	Eh
Electronic Energy	-5660.42507252	Eh
One Electron Energy	-9970.11236073	Eh
Two Electron Energy	4309.68728821	Eh
Potential Energy	-4180.68364308	Eh
Kinetic Energy	2086.90068421	Eh
Virial Ratio	2.00329784
Dispersion correction	-0.028145520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.08808	-35.04172	-1.95364
y	24.51437	-23.48774	1.02662
z	8.89101	-8.88872	0.00229
μ [Debye]			5.60965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78295887	Eh
Final Single Point Energy	-2093.81110439
Nuclear Repulsion	3566.64211365	Eh
Dispersion correction	-0.028145520	Eh

Report data

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