flutriafol_CONF7_gas

Title:	flutriafol_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209018
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF7_gas
F	-0.146934	1.727557	-1.855867
F	4.595780	-1.442192	-0.323115
O	-1.050631	-0.046247	1.876107
N	-1.764575	-1.815383	-0.358844
N	-1.677508	-2.497312	0.786764
N	-1.747234	-3.910091	-0.942527
C	-0.714706	0.250468	0.549482
C	-1.784521	-0.368844	-0.377371
C	0.707543	-0.230871	0.255272
C	-0.783254	1.770125	0.418445
C	1.113527	-0.773487	-0.957565
C	1.657846	-0.098959	1.265715
C	-0.480708	2.435780	-0.762769
C	-1.140589	2.565616	1.504600
C	2.421325	-1.189468	-1.160320
C	2.969621	-0.498097	1.079263
C	-0.512983	3.809572	-0.886182
C	-1.179695	3.948474	1.408624
C	-1.803277	-2.677512	-1.380719
C	3.332693	-1.044738	-0.136113
C	-0.864102	4.573984	0.214087
C	-1.666591	-3.747907	0.389868
H	-2.759505	-0.014308	-0.036516
H	-1.666154	-0.060073	-1.413276
H	0.422667	-0.887449	-1.780474
H	1.369389	0.321814	2.218996
H	-1.387884	2.091130	2.441946
H	-1.161897	-1.009410	1.941192
H	2.726249	-1.619665	-2.104456
H	3.701081	-0.390045	1.868609
H	-0.262544	4.265110	-1.834726
H	-1.457803	4.535249	2.273357
H	-1.874361	-2.365638	-2.411780
H	-0.890531	5.652078	0.132473
H	-1.596933	-4.567088	1.087646

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	C13	1.344562
F2	C20	1.337284
O3	C7	1.400293
O3	H28	0.971751
N4	C8	1.446795
N4	C19	1.337532
N4	N5	1.336048
N5	C22	1.312110
N6	C22	1.344650
N6	C19	1.309353
C7	C8	1.545027
C7	C9	1.530045
C7	C10	1.526836
C8	H23	1.092004
C8	H24	1.087405
C9	C12	1.393367
C9	C11	1.389327
C10	C14	1.392920
C10	C13	1.389207
C11	C15	1.387258
C11	H25	1.080488
C12	C16	1.383774
C12	H26	1.081204
C13	C17	1.379702
C14	C18	1.386736
C14	H27	1.079310
C15	C20	1.378600
C15	H29	1.081407
C16	C20	1.381223
C16	H30	1.081562
C17	C21	1.384992
C17	H31	1.081652
C18	C21	1.384839
C18	H32	1.081394
C19	H33	1.079539
C21	H34	1.081502
C22	H35	1.078334

Total SCF energy

	Value	Units
Total Energy	-1056.77577579	Eh
Nuclear Repulsion	1808.15617557	Eh
Electronic Energy	-2864.93195136	Eh
One Electron Energy	-5034.84623824	Eh
Two Electron Energy	2169.91428688	Eh
Potential Energy	-2109.39676299	Eh
Kinetic Energy	1052.62098721	Eh
Virial Ratio	2.00394709
Dispersion correction	-0.018482481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.89206	8.23866	-0.65340
y	5.26341	-4.21725	1.04616
z	4.24777	-4.44509	-0.19732
μ [Debye]			3.17503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77577579	Eh
Final Single Point Energy	-1056.79425827
Nuclear Repulsion	1808.15617557	Eh
Dispersion correction	-0.018482481	Eh

Report data

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