butafenacil_CONF447_gas

Title:	butafenacil_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365044
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_CONF447_gas
Cl	3.344045	-3.520325	0.329460
F	-6.056721	1.734896	-0.162391
F	-6.137588	0.785754	-2.080405
F	-6.640440	-0.336153	-0.321192
O	2.839575	0.620353	-1.050532
O	3.474846	1.921928	1.142772
O	-2.038577	-0.557403	1.856119
O	-1.626214	-0.898702	-2.644408
O	5.558043	2.312178	0.421551
O	4.119311	-0.744427	0.170062
N	-1.855577	-0.798643	-0.384688
N	-3.850279	-0.005080	0.593157
C	3.884807	1.596637	-1.159477
C	-0.581215	-1.418947	-0.205084
C	-4.371707	0.152595	-0.669343
C	-2.542871	-0.455825	0.768306
C	3.200716	2.836111	-1.731345
C	4.995047	1.120916	-2.084621
C	1.829375	-1.301568	-0.205524
C	0.582277	-0.700448	-0.376814
C	-2.313003	-0.622154	-1.695709
C	-3.666101	-0.108730	-1.777958
C	4.432801	1.955646	0.224142
C	-0.526394	-2.762798	0.120226
C	3.063481	-0.477511	-0.329916
C	1.872659	-2.656900	0.130110
C	-4.573954	0.348835	1.814576
C	0.697172	-3.379162	0.283430
C	-5.814527	0.594169	-0.808003
C	3.840596	2.174630	2.489861
C	2.668026	1.935664	3.378733
C	1.474320	1.486681	3.020255
H	2.805582	2.621761	-2.724490
H	2.379396	3.171705	-1.098953
H	3.918484	3.650155	-1.823064
H	5.554189	0.287426	-1.668534
H	4.567477	0.816883	-3.040059
H	5.695976	1.931440	-2.273768
H	0.524841	0.345906	-0.639094
H	-4.080443	0.015209	-2.764791
H	-1.437795	-3.332242	0.244506
H	-4.044032	-0.081587	2.655008
H	-4.615577	1.427217	1.952534
H	-5.578676	-0.060225	1.806083
H	0.747165	-4.429693	0.531070
H	4.195720	3.204807	2.598928
H	4.671713	1.524578	2.781747
H	2.863541	2.155029	4.423528
H	0.697231	1.334059	3.755581
H	1.221654	1.238581	1.999396

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	1.717620
F2	C29	1.332941
F3	C29	1.326680
F4	C29	1.335895
O5	C13	1.434402
O5	C25	1.332189
O6	C23	1.327666
O6	C30	1.418549
O7	C16	1.203315
O8	C21	1.203407
O9	C23	1.196769
O10	C25	1.198332
N11	C21	1.399701
N11	C14	1.428647
N11	C16	1.385385
N12	C27	1.463156
N12	C15	1.375011
N12	C16	1.393974
C13	C18	1.521458
C13	C23	1.530878
C13	C17	1.526863
C14	C24	1.383751
C14	C20	1.378204
C15	C22	1.339850
C15	C29	1.515237
C17	H35	1.089161
C17	H34	1.089546
C17	H33	1.090144
C18	H37	1.090006
C18	H36	1.086496
C18	H38	1.088130
C19	C26	1.396943
C19	C25	1.489148
C19	C20	1.394969
C20	H39	1.080253
C21	C22	1.449567
C22	H40	1.077441
C24	H41	1.081834
C24	C28	1.379730
C26	C28	1.388142
C27	H42	1.082777
C27	H43	1.087967
C27	H44	1.084836
C28	H45	1.080481
C30	H46	1.095113
C30	C31	1.490677
C30	H47	1.094770
C31	H48	1.085331
C31	C32	1.324774
C32	H50	1.080531
C32	H49	1.080678

Total SCF energy

	Value	Units
Total Energy	-2093.78397121	Eh
Nuclear Repulsion	3562.05916703	Eh
Electronic Energy	-5655.84313824	Eh
One Electron Energy	-9960.98485097	Eh
Two Electron Energy	4305.14171273	Eh
Potential Energy	-4180.68106426	Eh
Kinetic Energy	2086.89709305	Eh
Virial Ratio	2.00330006
Dispersion correction	-0.028507520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.06148	-34.29214	-2.23066
y	18.45489	-17.90371	0.55119
z	8.63362	-8.24598	0.38763
μ [Debye]			5.92293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78397121	Eh
Final Single Point Energy	-2093.81247873
Nuclear Repulsion	3562.05916703	Eh
Dispersion correction	-0.028507520	Eh

Report data

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