butafenacil_CONF95_gas

Title:	butafenacil_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364978
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_CONF95_gas
Cl	3.446998	-3.267727	-0.623554
F	-6.630223	0.056882	0.560575
F	-5.771697	2.039298	0.500342
F	-6.316818	1.041439	-1.316689
O	3.827268	-0.310011	-0.338117
O	3.315373	2.284530	-0.435415
O	-2.026095	-1.232229	1.897541
O	-1.929859	-0.576252	-2.590314
O	4.856721	2.702870	1.138474
O	2.712844	0.230534	1.524428
N	-1.958359	-0.885664	-0.338130
N	-3.786455	-0.145609	0.956406
C	4.904137	0.585239	-0.018515
C	-0.653546	-1.462955	-0.387046
C	-4.411437	0.247569	-0.201966
C	-2.552492	-0.792441	0.910250
C	5.710639	0.701449	-1.308292
C	5.760844	0.030284	1.108508
C	1.713725	-1.260749	-0.012537
C	0.428051	-0.741161	0.074129
C	-2.517926	-0.456462	-1.546556
C	-3.841978	0.115016	-1.407689
C	4.353274	1.971770	0.335046
C	-0.472336	-2.728562	-0.915880
C	2.804313	-0.384972	0.497401
C	1.889975	-2.532696	-0.547669
C	-4.372743	-0.007278	2.289926
C	0.799022	-3.266710	-0.988216
C	-5.796723	0.851770	-0.111378
C	2.608980	3.496179	-0.149019
C	1.649757	3.304588	0.981146
C	0.335521	3.418026	0.846426
H	6.122058	-0.270499	-1.580531
H	5.098599	1.058624	-2.135238
H	6.540987	1.392338	-1.167091
H	6.640896	0.654399	1.251098
H	5.227281	-0.012299	2.054776
H	6.096371	-0.973792	0.848105
H	0.287764	0.247025	0.493527
H	-4.335892	0.425998	-2.313245
H	-1.319242	-3.299185	-1.271535
H	-3.570200	-0.024389	3.017502
H	-4.892601	0.938450	2.388860
H	-5.053256	-0.826707	2.513737
H	0.946929	-4.259601	-1.388192
H	2.079575	3.743941	-1.068527
H	3.314320	4.300159	0.071770
H	2.077927	3.072545	1.949413
H	-0.329653	3.297162	1.690670
H	-0.126396	3.646948	-0.106687

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	1.723470
F2	C29	1.333450
F3	C29	1.336058
F4	C29	1.326366
O5	C13	1.436407
O5	C25	1.322931
O6	C30	1.431470
O6	C23	1.329913
O7	C16	1.202186
O8	C21	1.203995
O9	C23	1.197273
O10	C25	1.200832
N11	C21	1.399151
N11	C14	1.427654
N11	C16	1.385690
N12	C27	1.463265
N12	C16	1.393982
N12	C15	1.373687
C13	C18	1.520560
C13	C23	1.533272
C13	C17	1.525606
C14	C20	1.379681
C14	C24	1.383569
C15	C29	1.514029
C15	C22	1.340008
C17	H34	1.089039
C17	H35	1.089377
C17	H33	1.089983
C18	H36	1.088275
C18	H37	1.087164
C18	H38	1.090209
C19	C25	1.488759
C19	C26	1.391143
C19	C20	1.389403
C20	H39	1.082630
C21	C22	1.448787
C22	H40	1.077354
C24	C28	1.382457
C24	H41	1.081365
C26	C28	1.386736
C27	H43	1.083717
C27	H42	1.083390
C27	H44	1.088418
C28	H45	1.080597
C30	H47	1.092079
C30	C31	1.494687
C30	H46	1.089564
C31	H48	1.083842
C31	C32	1.325984
C32	H49	1.081579
C32	H50	1.083604

Total SCF energy

	Value	Units
Total Energy	-2093.78420270	Eh
Nuclear Repulsion	3572.67709681	Eh
Electronic Energy	-5666.46129951	Eh
One Electron Energy	-9982.23373717	Eh
Two Electron Energy	4315.77243766	Eh
Potential Energy	-4180.69554208	Eh
Kinetic Energy	2086.91133938	Eh
Virial Ratio	2.00329332
Dispersion correction	-0.028960719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.56679	-37.80088	-1.23409
y	13.67911	-13.65825	0.02086
z	6.03251	-6.34434	-0.31182
μ [Debye]			3.23584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7842027	Eh
Final Single Point Energy	-2093.81316342
Nuclear Repulsion	3572.67709681	Eh
Dispersion correction	-0.028960719	Eh

Report data

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