butafenacil_CONF489_gas

Title:	butafenacil_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365040
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_CONF489_gas
Cl	3.490800	-3.592612	0.206487
F	-5.440411	2.161529	-0.296096
F	-5.879359	1.030184	-2.061671
F	-6.492225	0.280071	-0.147775
O	2.827224	0.523180	-1.053576
O	3.152587	1.948381	1.132902
O	-1.767399	-0.446128	1.793765
O	-1.848852	-1.627396	-2.582779
O	5.259066	2.475248	0.587687
O	4.087118	-0.721036	0.313920
N	-1.810445	-1.046890	-0.386976
N	-3.602693	0.135283	0.583468
C	3.802511	1.572841	-1.106244
C	-0.525366	-1.651001	-0.237281
C	-4.195395	0.195339	-0.655469
C	-2.348841	-0.450045	0.739400
C	3.084224	2.735826	-1.787127
C	5.027836	1.157530	-1.906492
C	1.876200	-1.430936	-0.224218
C	0.607692	-0.878878	-0.379224
C	-2.388623	-1.073409	-1.661054
C	-3.653161	-0.370667	-1.742214
C	4.187397	2.023587	0.304707
C	-0.417661	-3.003632	0.026837
C	3.064487	-0.536365	-0.281097
C	1.976574	-2.796584	0.047295
C	-4.172714	0.736763	1.789165
C	0.833177	-3.575597	0.157950
C	-5.515054	0.925354	-0.790681
C	3.365509	2.319975	2.486497
C	2.145502	2.021551	3.288973
C	1.048477	1.405694	2.874271
H	3.743979	3.600585	-1.844592
H	2.802202	2.459081	-2.803122
H	2.184069	3.025651	-1.245950
H	5.677106	2.016452	-2.063499
H	5.609520	0.386974	-1.408121
H	4.716949	0.788479	-2.883922
H	0.506277	0.174288	-0.599992
H	-4.123998	-0.322541	-2.710143
H	-1.305237	-3.613529	0.126871
H	-3.960858	1.802809	1.841326
H	-5.242843	0.572164	1.837101
H	-3.723274	0.258670	2.650998
H	0.928372	-4.634329	0.351906
H	3.610075	3.385519	2.549359
H	4.224648	1.777774	2.894153
H	2.215454	2.349505	4.321279
H	0.223882	1.224354	3.548248
H	0.922436	1.044817	1.864217

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	1.718104
F2	C29	1.333535
F3	C29	1.326319
F4	C29	1.335882
O5	C13	1.433788
O5	C25	1.332536
O6	C23	1.327552
O6	C30	1.419731
O7	C16	1.204066
O8	C21	1.203259
O9	C23	1.196892
O10	C25	1.197465
N11	C14	1.427861
N11	C21	1.399381
N11	C16	1.383769
N12	C27	1.463013
N12	C15	1.374724
N12	C16	1.392504
C13	C18	1.521283
C13	C23	1.530389
C13	C17	1.527112
C14	C24	1.382378
C14	C20	1.378456
C15	C29	1.514168
C15	C22	1.339924
C17	H33	1.089214
C17	H35	1.089564
C17	H34	1.090124
C18	H38	1.090054
C18	H37	1.086502
C18	H36	1.088095
C19	C26	1.395990
C19	C25	1.488462
C19	C20	1.392087
C20	H39	1.080825
C21	C22	1.448962
C22	H40	1.077446
C24	H41	1.081560
C24	C28	1.381640
C26	C28	1.387971
C27	H44	1.083201
C27	H42	1.088144
C27	H43	1.083774
C28	H45	1.080553
C30	H46	1.095056
C30	C31	1.490450
C30	H47	1.094662
C31	H48	1.085404
C31	C32	1.324659
C32	H49	1.080318
C32	H50	1.079966

Total SCF energy

	Value	Units
Total Energy	-2093.78468924	Eh
Nuclear Repulsion	3586.05243695	Eh
Electronic Energy	-5679.83712620	Eh
One Electron Energy	-10008.87508356	Eh
Two Electron Energy	4329.03795736	Eh
Potential Energy	-4180.69916241	Eh
Kinetic Energy	2086.91447317	Eh
Virial Ratio	2.00329204
Dispersion correction	-0.029156539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.53028	-31.68249	-2.15221
y	17.77207	-17.09018	0.68189
z	8.52796	-8.24021	0.28775
μ [Debye]			5.78492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78468924	Eh
Final Single Point Energy	-2093.81384578
Nuclear Repulsion	3586.05243695	Eh
Dispersion correction	-0.029156539	Eh

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