butafenacil_CONF400_gas

Title:	butafenacil_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365056
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_CONF400_gas
Cl	3.430810	-3.937540	-0.009739
F	-4.930095	2.650207	-0.215092
F	-5.735300	1.366461	-1.728365
F	-6.057821	0.893879	0.338608
O	3.319987	0.146812	-0.833112
O	2.350819	1.566602	1.063511
O	-1.390066	-0.457114	1.720518
O	-1.897261	-1.428172	-2.679099
O	4.328336	2.491868	1.599671
O	3.913520	-1.020886	0.991327
N	-1.635277	-0.933918	-0.477070
N	-3.177155	0.455366	0.644860
C	4.110273	1.289621	-0.479841
C	-0.414488	-1.673009	-0.425650
C	-3.891981	0.554279	-0.525277
C	-2.021576	-0.321815	0.705511
C	3.779371	2.333700	-1.544682
C	5.603063	0.995638	-0.473694
C	1.980756	-1.658562	-0.225859
C	0.778526	-0.982111	-0.380765
C	-2.307267	-0.859701	-1.700412
C	-3.513619	-0.057242	-1.656051
C	3.640753	1.840609	0.871356
C	-0.422317	-3.055017	-0.393202
C	3.196387	-0.845114	0.049293
C	1.967559	-3.048546	-0.174793
C	-3.548532	1.154101	1.874531
C	0.773566	-3.744029	-0.287370
C	-5.165729	1.375038	-0.530028
C	1.696649	1.943121	2.264133
C	0.434695	2.680791	1.969071
C	0.002601	3.069714	0.778157
H	2.710947	2.543572	-1.589308
H	4.304893	3.263769	-1.333290
H	4.097369	1.979246	-2.525032
H	5.895750	0.329013	0.331785
H	5.886102	0.542618	-1.424034
H	6.162040	1.923339	-0.365586
H	0.770279	0.097750	-0.416410
H	-4.080761	0.020629	-2.568615
H	-1.355710	-3.598722	-0.443832
H	-3.529124	2.231373	1.733691
H	-4.528257	0.844619	2.227445
H	-2.819715	0.897319	2.632704
H	0.779372	-4.824480	-0.271662
H	2.352280	2.549762	2.893846
H	1.467773	1.025589	2.813458
H	-0.157393	2.902729	2.851111
H	-0.925566	3.614775	0.676530
H	0.552246	2.880302	-0.133793

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	1.720075
F2	C29	1.334453
F3	C29	1.326837
F4	C29	1.334867
O5	C25	1.333354
O5	C13	1.433654
O6	C30	1.418167
O6	C23	1.332641
O7	C16	1.203059
O8	C21	1.203783
O9	C23	1.194718
O10	C25	1.196914
N11	C21	1.397728
N11	C16	1.386505
N11	C14	1.428014
N12	C16	1.393934
N12	C15	1.374766
N12	C27	1.462273
C13	C17	1.527574
C13	C23	1.532896
C13	C18	1.521475
C14	C24	1.382411
C14	C20	1.379361
C15	C22	1.340062
C15	C29	1.515289
C17	H35	1.089884
C17	H33	1.089756
C17	H34	1.088985
C18	H37	1.090176
C18	H36	1.085749
C18	H38	1.088472
C19	C25	1.488343
C19	C26	1.390984
C19	C20	1.388142
C20	H39	1.080481
C21	C22	1.449549
C22	H40	1.077259
C24	H41	1.081388
C24	C28	1.384223
C26	C28	1.386358
C27	H43	1.086365
C27	H44	1.082561
C27	H42	1.086613
C28	H45	1.080581
C30	H47	1.093621
C30	H46	1.092888
C30	C31	1.491223
C31	C32	1.325233
C31	H48	1.085274
C32	H49	1.081163
C32	H50	1.081499

Total SCF energy

	Value	Units
Total Energy	-2093.78095776	Eh
Nuclear Repulsion	3656.38064297	Eh
Electronic Energy	-5750.16160073	Eh
One Electron Energy	-10149.21185772	Eh
Two Electron Energy	4399.05025699	Eh
Potential Energy	-4180.69175764	Eh
Kinetic Energy	2086.91079989	Eh
Virial Ratio	2.00329202
Dispersion correction	-0.031565051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.39527	-29.12691	-1.73164
y	18.81202	-17.95615	0.85586
z	6.22108	-6.13533	0.08575
μ [Debye]			4.91458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78095776	Eh
Final Single Point Energy	-2093.81252281
Nuclear Repulsion	3656.38064297	Eh
Dispersion correction	-0.031565051	Eh

Report data

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