butafenacil_CONF11_gas

Title:	butafenacil_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365126
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_CONF11_gas
Cl	3.455352	-3.122085	-0.468712
F	-5.861006	2.111451	-0.409752
F	-6.565377	0.441888	-1.555011
F	-6.617287	0.351898	0.585482
O	3.919127	-0.311750	-0.199706
O	3.607589	1.776104	1.362347
O	-1.773249	-0.176707	1.717442
O	-2.276860	-1.586615	-2.561557
O	4.999970	3.031713	0.138817
O	2.543794	1.093669	-1.258057
N	-2.003677	-0.842756	-0.432052
N	-3.725789	0.333585	0.667050
C	4.989302	0.644403	-0.185288
C	-0.676433	-1.369258	-0.407882
C	-4.505864	0.186088	-0.455940
C	-2.451452	-0.227412	0.724153
C	5.573536	0.847797	-1.574828
C	6.031359	0.043975	0.755452
C	1.705052	-1.008814	-0.576947
C	0.397952	-0.526133	-0.588292
C	-2.739746	-1.012965	-1.610299
C	-4.073357	-0.448846	-1.553729
C	4.521474	1.970864	0.420288
C	-0.471438	-2.726028	-0.233680
C	2.762014	0.031994	-0.738288
C	1.901291	-2.381367	-0.413950
C	-4.180852	0.996078	1.889133
C	0.814185	-3.229635	-0.248435
C	-5.901413	0.777510	-0.456281
C	3.046069	2.916504	1.992584
C	1.806364	2.527046	2.724452
C	1.228065	1.335005	2.733635
H	6.464149	1.470420	-1.515204
H	5.863989	-0.116366	-1.992671
H	4.875800	1.330518	-2.254239
H	6.875613	0.724565	0.858122
H	5.617347	-0.146947	1.744771
H	6.402461	-0.897810	0.351100
H	0.237098	0.533398	-0.733107
H	-4.686684	-0.560216	-2.432474
H	-1.311122	-3.393866	-0.097476
H	-4.710969	1.914048	1.660294
H	-4.815839	0.341765	2.483774
H	-3.309407	1.252230	2.479077
H	0.981289	-4.291126	-0.135130
H	2.814939	3.685909	1.249450
H	3.774255	3.357050	2.681951
H	1.355655	3.343623	3.279803
H	0.310162	1.168461	3.278072
H	1.625546	0.483253	2.200073

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	1.722431
F2	C29	1.335364
F3	C29	1.326913
F4	C29	1.333751
O5	C13	1.435169
O5	C25	1.321795
O6	C30	1.418808
O6	C23	1.326873
O7	C16	1.203808
O8	C21	1.203424
O9	C23	1.197324
O10	C25	1.202054
N11	C14	1.428063
N11	C21	1.399655
N11	C16	1.384182
N12	C27	1.462691
N12	C15	1.375274
N12	C16	1.393525
C13	C17	1.521026
C13	C18	1.526888
C13	C23	1.531367
C14	C24	1.383183
C14	C20	1.377574
C15	C29	1.515697
C15	C22	1.339905
C17	H35	1.086947
C17	H33	1.088304
C17	H34	1.090214
C18	H36	1.089270
C18	H38	1.090035
C18	H37	1.089316
C19	C25	1.492140
C19	C26	1.396059
C19	C20	1.393420
C20	H39	1.081412
C21	C22	1.449120
C22	H40	1.077389
C24	C28	1.380820
C24	H41	1.081494
C26	C28	1.388796
C27	H44	1.083081
C27	H42	1.084463
C27	H43	1.088546
C28	H45	1.080521
C30	H46	1.094373
C30	H47	1.095245
C30	C31	1.491367
C31	C32	1.324944
C31	H48	1.085519
C32	H50	1.080815
C32	H49	1.080136

Total SCF energy

	Value	Units
Total Energy	-2093.78485629	Eh
Nuclear Repulsion	3570.25672524	Eh
Electronic Energy	-5664.04158153	Eh
One Electron Energy	-9977.43574850	Eh
Two Electron Energy	4313.39416697	Eh
Potential Energy	-4180.67784375	Eh
Kinetic Energy	2086.89298747	Eh
Virial Ratio	2.00330245
Dispersion correction	-0.029576232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.67347	-40.80196	-1.12849
y	11.09299	-11.39448	-0.30149
z	14.53800	-13.27779	1.26022
μ [Debye]			4.36756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78485629	Eh
Final Single Point Energy	-2093.81443252
Nuclear Repulsion	3570.25672524	Eh
Dispersion correction	-0.029576232	Eh

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