flutolanil_CONF42_gas

Title:	flutolanil_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422465
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF42_gas
F	-3.600074	-2.126814	0.252969
F	-1.879477	-1.448408	1.360957
F	-3.855928	-1.168286	2.156341
O	4.833957	0.410418	0.096908
O	-1.326494	-1.301044	-1.647271
N	0.100533	0.177041	-0.641227
C	4.726111	1.493060	1.009296
C	-2.246487	0.598820	-0.563499
C	1.369335	-0.367369	-0.877412
C	3.741532	-0.164994	-0.437582
C	-3.221214	0.194230	0.349636
C	2.441193	0.290465	-0.265513
C	-1.121493	-0.301128	-1.004674
C	4.292043	1.013956	2.386799
C	6.092897	2.149733	1.048502
C	1.594716	-1.487648	-1.666861
C	3.971140	-1.290322	-1.229860
C	-2.348475	1.850694	-1.157112
C	-4.279494	1.041830	0.645425
C	2.903257	-1.926499	-1.826958
C	-3.139130	-1.147298	1.026242
C	-3.412199	2.690456	-0.865220
C	-4.379453	2.283382	0.036413
H	4.004791	2.228729	0.629502
H	2.236491	1.159661	0.347228
H	0.086531	0.991266	-0.048931
H	4.204817	1.861136	3.067928
H	3.329702	0.502673	2.369029
H	5.028240	0.324202	2.801099
H	6.394380	2.491945	0.059092
H	6.849052	1.454773	1.415520
H	6.077241	3.012521	1.714249
H	0.783429	-2.012735	-2.140897
H	4.983153	-1.646825	-1.365627
H	-1.598733	2.162856	-1.873486
H	-5.034819	0.743649	1.358621
H	3.086370	-2.799430	-2.439624
H	-3.483684	3.657388	-1.344744
H	-5.213316	2.929822	0.273480

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.330365
F2	C21	1.337695
F3	C21	1.338418
O4	C10	1.345426
O4	C7	1.419928
O5	C13	1.206146
N6	C9	1.400723
N6	C13	1.361649
N6	H26	1.006962
C7	C15	1.516859
C7	H24	1.098069
C7	C14	1.521667
C8	C18	1.389232
C8	C13	1.506703
C8	C11	1.395565
C9	C12	1.398587
C9	C16	1.388903
C10	C17	1.395273
C10	C12	1.388500
C11	C21	1.504736
C11	C19	1.387758
C12	H25	1.082985
C14	H28	1.089874
C14	H27	1.090532
C14	H29	1.090592
C15	H32	1.089893
C15	H31	1.090615
C15	H30	1.089465
C16	C20	1.389425
C16	H33	1.076389
C17	H34	1.081525
C17	C20	1.378993
C18	H35	1.082936
C18	C22	1.386330
C19	C23	1.386484
C19	H36	1.080776
C20	H37	1.082081
C22	H38	1.081670
C22	C23	1.383558
C23	H39	1.081394

Total SCF energy

	Value	Units
Total Energy	-1162.33053097	Eh
Nuclear Repulsion	1911.16087374	Eh
Electronic Energy	-3073.49140471	Eh
One Electron Energy	-5387.86689370	Eh
Two Electron Energy	2314.37548899	Eh
Potential Energy	-2320.09232090	Eh
Kinetic Energy	1157.76178992	Eh
Virial Ratio	2.00394618
Dispersion correction	-0.016797011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.62389	-38.40304	0.22085
y	20.44867	-18.15195	2.29671
z	0.93032	-0.28568	0.64464
μ [Debye]			6.08931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33053097	Eh
Final Single Point Energy	-1162.34732799
Nuclear Repulsion	1911.16087374	Eh
Dispersion correction	-0.016797011	Eh

Report data

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