flutriafol_CONF11_octanol

Title:	flutriafol_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209015
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_CONF11_octanol
F	0.764451	2.022232	1.928258
F	4.222271	-1.673751	-1.061490
O	-1.228266	-0.099684	1.730340
N	-1.678912	-1.827840	-0.501418
N	-1.004748	-2.440725	-1.477640
N	-1.654232	-3.920235	0.070289
C	-0.835036	0.293808	0.437079
C	-1.841796	-0.396605	-0.501487
C	0.561639	-0.200452	0.080967
C	-0.918145	1.811915	0.297344
C	1.171887	-1.216962	0.804975
C	1.212615	0.304472	-1.040417
C	-0.091933	2.615294	1.075106
C	-1.789971	2.473401	-0.563179
C	2.409890	-1.718664	0.428085
C	2.446713	-0.185501	-1.434781
C	-0.093979	3.992163	1.017781
C	-1.818786	3.858965	-0.643690
C	-2.055702	-2.721188	0.417973
C	3.025057	-1.193497	-0.688382
C	-0.970597	4.619642	0.144409
C	-1.016205	-3.690482	-1.094895
H	-2.862313	-0.155210	-0.200929
H	-1.703506	-0.069174	-1.528828
H	0.691606	-1.645375	1.674413
H	0.759104	1.092734	-1.628987
H	-2.463471	1.913695	-1.197454
H	-0.565229	0.169176	2.375930
H	2.881289	-2.509589	0.996838
H	2.947910	0.211308	-2.307902
H	0.578981	4.561788	1.645472
H	-2.506084	4.339472	-1.326761
H	-2.619507	-2.461903	1.299326
H	-0.985362	5.699575	0.084335
H	-0.551093	-4.468362	-1.680616

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	1.346471
F2	C20	1.342823
O3	C7	1.407832
O3	H28	0.963686
N4	C8	1.440474
N4	C19	1.336159
N4	N5	1.335341
N5	C22	1.307103
N6	C22	1.348154
N6	C19	1.311402
C7	C8	1.539851
C7	C10	1.526788
C7	C9	1.523749
C8	H23	1.090899
C8	H24	1.087090
C9	C12	1.391481
C9	C11	1.389202
C10	C14	1.392172
C10	C13	1.390309
C11	C15	1.387949
C11	H25	1.081725
C12	C16	1.385133
C12	H26	1.083256
C13	C17	1.378063
C14	C18	1.388200
C14	H27	1.081285
C15	C20	1.378669
C15	H29	1.082247
C16	C20	1.381177
C16	H30	1.082126
C17	C21	1.387432
C17	H31	1.082286
C18	C21	1.385335
C18	H32	1.081597
C19	H33	1.077909
C21	H34	1.081703
C22	H35	1.079118

Solvation input


CPCM Dielectric	-0.02897269Eh
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	-1056.79777540	Eh
Nuclear Repulsion	1819.85553343	Eh
Electronic Energy	-2876.65330883	Eh
One Electron Energy	-5058.66169018	Eh
Two Electron Energy	2182.00838135	Eh
Potential Energy	-2109.41652643	Eh
Kinetic Energy	1052.61875102	Eh
Virial Ratio	2.00397012
Dispersion correction	-0.019321629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68585	9.78458	-0.90127
y	5.86458	-3.31942	2.54516
z	-2.48712	2.56281	0.07569
μ [Debye]			6.86561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.7977754	Eh
Final Single Point Energy	-1056.81709703
CPCM Dielectric	-0.02897269	Eh
Nuclear Repulsion	1819.85553343	Eh
Dispersion correction	-0.019321629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License