butafenacil_CONF580_gas

Title:	butafenacil_CONF580_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365025
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_CONF580_gas
Cl	3.416181	-1.972809	-1.531618
F	-6.696797	1.301582	-0.297295
F	-7.078932	-0.769680	0.099786
F	-6.462687	0.547385	1.694952
O	3.575333	-0.378960	0.834615
O	4.743673	1.721576	-0.303727
O	-2.387981	-2.428218	0.976251
O	-2.092829	1.148343	-1.790126
O	5.212450	2.620338	1.691419
O	2.157850	1.334503	1.041592
N	-2.236352	-0.638385	-0.394317
N	-4.250516	-1.143629	0.723351
C	4.610055	0.290343	1.570694
C	-0.866999	-0.960607	-0.640437
C	-4.830055	-0.059700	0.106421
C	-2.920022	-1.473700	0.472760
C	5.864050	-0.542156	1.315988
C	4.281483	0.335287	3.054534
C	1.471737	-0.566834	-0.187278
C	0.126230	-0.273218	0.021780
C	-2.764152	0.480727	-1.047736
C	-4.157404	0.733479	-0.738357
C	4.858959	1.696463	1.017252
C	-0.536910	-1.945329	-1.553917
C	2.431986	0.244914	0.614570
C	1.795153	-1.558006	-1.115530
C	-4.979381	-2.054562	1.606371
C	0.791289	-2.236166	-1.794211
C	-6.281964	0.255389	0.404929
C	4.959745	2.960734	-0.960708
C	4.865987	2.768644	-2.435263
C	4.602784	1.638843	-3.074752
H	6.718934	-0.093617	1.820574
H	5.730650	-1.550290	1.708403
H	6.087383	-0.615308	0.252539
H	5.124545	0.739459	3.611093
H	3.415259	0.956552	3.268123
H	4.091712	-0.674977	3.417532
H	-0.132901	0.508169	0.723005
H	-4.614672	1.584667	-1.214738
H	-1.311445	-2.482654	-2.084087
H	-5.652954	-2.696890	1.042851
H	-4.255515	-2.681095	2.112205
H	-5.536157	-1.508453	2.360088
H	1.056981	-2.993094	-2.518156
H	5.941258	3.366779	-0.695610
H	4.217083	3.692765	-0.626759
H	5.033905	3.678014	-3.003387
H	4.556520	1.618497	-4.154583
H	4.419114	0.704079	-2.563975

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	1.724216
F2	C29	1.326546
F3	C29	1.333805
F4	C29	1.334946
O5	C13	1.435419
O5	C25	1.320939
O6	C23	1.326238
O6	C30	1.419093
O7	C16	1.203194
O8	C21	1.203133
O9	C23	1.197081
O10	C25	1.201958
N11	C21	1.399264
N11	C16	1.384550
N11	C14	1.428121
N12	C27	1.463136
N12	C16	1.393541
N12	C15	1.375271
C13	C18	1.520448
C13	C17	1.526576
C13	C23	1.531478
C14	C24	1.383142
C14	C20	1.377512
C15	C29	1.515397
C15	C22	1.339866
C17	H35	1.089106
C17	H33	1.089321
C17	H34	1.090009
C18	H37	1.087168
C18	H36	1.088056
C18	H38	1.090144
C19	C26	1.395948
C19	C20	1.392948
C19	C25	1.491299
C20	H39	1.081402
C21	C22	1.449396
C22	H40	1.077290
C24	C28	1.380739
C24	H41	1.081528
C26	C28	1.388615
C27	H43	1.082771
C27	H44	1.084585
C27	H42	1.088044
C28	H45	1.080569
C30	H46	1.094768
C30	C31	1.489967
C30	H47	1.094960
C31	H48	1.085318
C31	C32	1.324640
C32	H49	1.081013
C32	H50	1.080931

Total SCF energy

	Value	Units
Total Energy	-2093.78486499	Eh
Nuclear Repulsion	3510.99780964	Eh
Electronic Energy	-5604.78267462	Eh
One Electron Energy	-9859.03617240	Eh
Two Electron Energy	4254.25349778	Eh
Potential Energy	-4180.68951310	Eh
Kinetic Energy	2086.90464811	Eh
Virial Ratio	2.00329685
Dispersion correction	-0.028213512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.47978	-47.47593	-0.99615
y	3.47236	-4.66051	-1.18815
z	4.46143	-4.54133	-0.07990
μ [Debye]			3.94627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78486499	Eh
Final Single Point Energy	-2093.8130785
Nuclear Repulsion	3510.99780964	Eh
Dispersion correction	-0.028213512	Eh

Report data

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