flutriafol_CONF5_octanol

Title:	flutriafol_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437254
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF5_octanol
F	0.036624	0.944469	-1.938608
F	5.577911	-0.143470	-0.106813
O	-0.174451	-1.089131	1.774099
N	-2.115153	-1.541674	-0.380494
N	-2.696603	-1.737338	0.806721
N	-4.236018	-1.261667	-0.737223
C	-0.007653	-0.602212	0.466255
C	-0.677382	-1.583771	-0.518901
C	1.498489	-0.508507	0.256811
C	-0.616661	0.795972	0.321883
C	2.161560	-1.030376	-0.845754
C	2.249085	0.142336	1.236179
C	-0.563560	1.504721	-0.871551
C	-1.235350	1.432403	1.393765
C	3.540163	-0.912703	-0.977119
C	3.622361	0.269738	1.123167
C	-1.094380	2.768247	-1.028481
C	-1.775319	2.705115	1.269043
C	-3.044976	-1.252575	-1.290028
C	4.246638	-0.263568	0.011415
C	-1.708725	3.374035	0.057250
C	-3.967582	-1.556721	0.546003
H	-0.457958	-1.359279	-1.558181
H	-0.326038	-2.596828	-0.315954
H	1.629088	-1.547070	-1.631985
H	1.764835	0.567647	2.105477
H	-1.289248	0.934583	2.351724
H	-1.106011	-1.344049	1.892533
H	4.048433	-1.323234	-1.839563
H	4.195583	0.776145	1.888635
H	-1.022537	3.268663	-1.985579
H	-2.246732	3.171509	2.123710
H	-2.813857	-1.055011	-2.325143
H	-2.128529	4.365423	-0.048705
H	-4.723156	-1.645653	1.310776

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	1.346371
F2	C20	1.341898
O3	C7	1.405478
O3	H28	0.973044
N4	C8	1.445031
N4	C19	1.332442
N4	N5	1.336356
N5	C22	1.309956
N6	C22	1.343795
N6	C19	1.313110
C7	C10	1.531879
C7	C9	1.523519
C7	C8	1.543544
C8	H24	1.091290
C8	H23	1.085655
C9	C12	1.395046
C9	C11	1.388402
C10	C13	1.389039
C10	C14	1.391672
C11	C15	1.389838
C11	H25	1.081045
C12	C16	1.383795
C12	H26	1.082158
C13	C17	1.379455
C14	C18	1.388135
C14	H27	1.080933
C15	H29	1.081981
C15	C20	1.377564
C16	H30	1.082115
C16	C20	1.382074
C17	H31	1.082411
C17	C21	1.386799
C18	H32	1.081762
C18	C21	1.385760
C19	H33	1.078847
C21	H34	1.081810
C22	H35	1.078739

Solvation input


CPCM Dielectric	-0.02661680Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.80050092	Eh
Nuclear Repulsion	1814.78270720	Eh
Electronic Energy	-2871.58320812	Eh
One Electron Energy	-5048.48455920	Eh
Two Electron Energy	2176.90135108	Eh
Potential Energy	-2109.41744796	Eh
Kinetic Energy	1052.61694705	Eh
Virial Ratio	2.00397443
Dispersion correction	-0.018885844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59776	9.25243	-0.34533
y	1.29741	-0.95178	0.34563
z	3.73257	-4.36232	-0.62975
μ [Debye]			2.02596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.80050092	Eh
Final Single Point Energy	-1056.81938676
CPCM Dielectric	-0.0266168	Eh
Nuclear Repulsion	1814.7827072	Eh
Dispersion correction	-0.018885844	Eh

Report data

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