flutriafol_CONF14_octanol

Title:	flutriafol_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437259
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_CONF14_octanol
F	-3.043362	1.897638	0.233872
F	4.594339	-1.740641	0.103322
O	-1.217214	0.151582	1.600861
N	-1.362614	-1.834094	-0.604885
N	-1.680282	-2.421289	0.552191
N	-0.896033	-3.932078	-0.891505
C	-0.646434	0.334513	0.329518
C	-1.484395	-0.400911	-0.748963
C	0.777150	-0.216599	0.274796
C	-0.678938	1.843344	0.083126
C	1.468517	-0.286829	-0.935104
C	1.412144	-0.671063	1.422974
C	-1.880257	2.548648	0.067050
C	0.478486	2.606671	-0.058024
C	2.754742	-0.794878	-1.003844
C	2.700739	-1.188770	1.374615
C	-1.953799	3.914536	-0.119311
C	0.436567	3.982408	-0.235129
C	-0.890277	-2.744382	-1.453552
C	3.349496	-1.242638	0.160102
C	-0.782325	4.638975	-0.273458
C	-1.382739	-3.678099	0.334974
H	-2.536926	-0.140472	-0.668157
H	-1.156684	-0.138625	-1.752756
H	1.018626	0.075221	-1.851732
H	0.913244	-0.626173	2.380773
H	1.445181	2.125424	-0.020855
H	-1.464280	-0.783731	1.693927
H	3.282617	-0.839901	-1.947434
H	3.185906	-1.543527	2.274568
H	-2.920147	4.401916	-0.134583
H	1.360547	4.535311	-0.337131
H	-0.566971	-2.505348	-2.454350
H	-0.828422	5.710340	-0.416155
H	-1.526110	-4.434688	1.090585

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	1.343301
F2	C20	1.341963
O3	H28	0.971861
O3	C7	1.405548
N4	C8	1.445546
N4	C19	1.331151
N4	N5	1.335865
N5	C22	1.309689
N6	C22	1.343741
N6	C19	1.313983
C7	C10	1.529162
C7	C9	1.527518
C7	C8	1.551176
C8	H23	1.087281
C8	H24	1.088021
C9	C11	1.395270
C9	C12	1.388549
C10	C14	1.393636
C10	C13	1.393155
C11	H25	1.083369
C11	C15	1.384635
C12	H26	1.080877
C12	C16	1.389545
C13	C17	1.380503
C14	H27	1.080500
C14	C18	1.387723
C15	C20	1.381663
C15	H29	1.082147
C16	C20	1.377980
C16	H30	1.082199
C17	H31	1.082405
C17	C21	1.385974
C18	H32	1.081594
C18	C21	1.385008
C19	H33	1.078546
C21	H34	1.081809
C22	H35	1.078856

Solvation input


CPCM Dielectric	-0.02791476Eh
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	-1056.79786516	Eh
Nuclear Repulsion	1806.85553509	Eh
Electronic Energy	-2863.65340025	Eh
One Electron Energy	-5032.55419649	Eh
Two Electron Energy	2168.90079623	Eh
Potential Energy	-2109.40990960	Eh
Kinetic Energy	1052.61204444	Eh
Virial Ratio	2.00397660
Dispersion correction	-0.018817776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25576	1.32141	0.06565
y	5.27141	-3.86723	1.40418
z	-2.55476	1.23406	-1.32069
μ [Debye]			4.90261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79786516	Eh
Final Single Point Energy	-1056.81668294
CPCM Dielectric	-0.02791476	Eh
Nuclear Repulsion	1806.85553509	Eh
Dispersion correction	-0.018817776	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License