flutriafol_CONF14_gas

Title:	flutriafol_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209025
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_CONF14_gas
F	-3.022731	1.886997	0.391063
F	4.643658	-1.681131	0.193754
O	-1.202019	0.108275	1.594046
N	-1.383350	-1.826084	-0.645392
N	-1.713421	-2.429898	0.500561
N	-0.996692	-3.937542	-0.985198
C	-0.629716	0.318734	0.335273
C	-1.467745	-0.390049	-0.763007
C	0.798697	-0.221953	0.284109
C	-0.671794	1.828421	0.098401
C	1.487087	-0.361878	-0.919832
C	1.452786	-0.578443	1.456262
C	-1.872237	2.533144	0.162229
C	0.473176	2.585604	-0.134158
C	2.781825	-0.850833	-0.962233
C	2.749491	-1.071808	1.435101
C	-1.950459	3.899814	-0.018868
C	0.422516	3.959497	-0.317163
C	-0.950465	-2.741733	-1.517695
C	3.395249	-1.205026	0.223972
C	-0.792432	4.619550	-0.261913
C	-1.463586	-3.694412	0.251780
H	-2.512036	-0.094585	-0.685937
H	-1.119677	-0.119096	-1.758529
H	1.027827	-0.063462	-1.854475
H	0.948792	-0.464849	2.405055
H	1.435459	2.095283	-0.160181
H	-1.475388	-0.822102	1.652844
H	3.307959	-0.955150	-1.901423
H	3.251234	-1.350054	2.352043
H	-2.914639	4.386817	0.039193
H	1.337014	4.509171	-0.492151
H	-0.620569	-2.496836	-2.515375
H	-0.845015	5.690834	-0.401459
H	-1.628650	-4.463431	0.989586

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	1.339219
F2	C20	1.336456
O3	C7	1.398690
O3	H28	0.971488
N4	C8	1.443313
N4	N5	1.336692
N4	C19	1.336681
N5	C22	1.312747
N6	C22	1.344328
N6	C19	1.309828
C7	C8	1.552702
C7	C10	1.528736
C7	C9	1.528177
C8	H24	1.088867
C8	H23	1.088018
C9	C11	1.393892
C9	C12	1.388834
C10	C13	1.393475
C10	C14	1.392252
C11	C15	1.384638
C11	H25	1.083296
C12	C16	1.387552
C12	H26	1.080334
C13	C17	1.380834
C14	C18	1.386953
C14	H27	1.080315
C15	C20	1.381602
C15	H29	1.081562
C16	C20	1.378979
C16	H30	1.081642
C17	C21	1.384961
C17	H31	1.081751
C18	C21	1.383771
C18	H32	1.081235
C19	H33	1.078968
C21	H34	1.081613
C22	H35	1.078422

Total SCF energy

	Value	Units
Total Energy	-1056.77267655	Eh
Nuclear Repulsion	1803.77182639	Eh
Electronic Energy	-2860.54450294	Eh
One Electron Energy	-5025.96142676	Eh
Two Electron Energy	2165.41692382	Eh
Potential Energy	-2109.39173399	Eh
Kinetic Energy	1052.61905744	Eh
Virial Ratio	2.00394599
Dispersion correction	-0.018636759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34831	1.39683	0.04852
y	5.24218	-4.22055	1.02163
z	-3.07812	2.27872	-0.79940
μ [Debye]			3.29957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77267655	Eh
Final Single Point Energy	-1056.79131331
Nuclear Repulsion	1803.77182639	Eh
Dispersion correction	-0.018636759	Eh

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