flutriafol_CONF27_octanol

Title:	flutriafol_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209010
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_CONF27_octanol
F	0.454893	1.570795	2.126884
F	5.439513	-0.366816	-0.793145
O	-0.270147	-0.975353	1.625737
N	-2.138637	-1.645278	-0.546330
N	-2.745464	-1.603218	0.642506
N	-4.255733	-1.833976	-0.982444
C	-0.082150	-0.515076	0.314808
C	-0.696490	-1.537077	-0.666070
C	1.415655	-0.481635	0.032988
C	-0.647161	0.894381	0.151464
C	2.335272	-1.023411	0.923237
C	1.885728	0.092639	-1.145981
C	-0.353053	1.869343	1.101139
C	-1.422045	1.301548	-0.931617
C	3.696544	-0.987774	0.649915
C	3.239210	0.131385	-1.437918
C	-0.831850	3.161721	1.026231
C	-1.909890	2.596916	-1.037752
C	-3.052820	-1.783298	-1.506316
C	4.124751	-0.409127	-0.526104
C	-1.625643	3.526128	-0.050808
C	-4.013189	-1.715529	0.334040
H	-0.473577	-1.299611	-1.704938
H	-0.245826	-2.508607	-0.454503
H	2.007066	-1.477897	1.846569
H	1.196875	0.532486	-1.857057
H	-1.651573	0.611255	-1.730752
H	-1.220691	-1.146300	1.740525
H	4.409988	-1.402164	1.350297
H	3.595890	0.582325	-2.354610
H	-0.575425	3.873914	1.800035
H	-2.512105	2.872639	-1.892803
H	-2.800688	-1.841311	-2.553767
H	-2.007085	4.536203	-0.118525
H	-4.785178	-1.708409	1.087370

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	1.339425
F2	C20	1.342274
O3	C7	1.402046
O3	H28	0.972591
N4	C8	1.451149
N4	N5	1.335417
N4	C19	1.332799
N5	C22	1.309539
N6	C22	1.343870
N6	C19	1.313016
C7	C8	1.544028
C7	C10	1.527248
C7	C9	1.524454
C8	H24	1.091663
C8	H23	1.088727
C9	C12	1.393100
C9	C11	1.389878
C10	C14	1.392586
C10	C13	1.392456
C11	C15	1.388898
C11	H25	1.080194
C12	C16	1.385151
C12	H26	1.083334
C13	C17	1.380253
C14	C18	1.388249
C14	H27	1.080650
C15	C20	1.378845
C15	H29	1.082246
C16	C20	1.381210
C16	H30	1.082078
C17	C21	1.386691
C17	H31	1.082472
C18	C21	1.385023
C18	H32	1.081572
C19	H33	1.078930
C21	H34	1.081820
C22	H35	1.078668

Solvation input


CPCM Dielectric	-0.02901300Eh
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	-1056.79776388	Eh
Nuclear Repulsion	1800.76158443	Eh
Electronic Energy	-2857.55934831	Eh
One Electron Energy	-5020.57088992	Eh
Two Electron Energy	2163.01154161	Eh
Potential Energy	-2109.41509384	Eh
Kinetic Energy	1052.61732996	Eh
Virial Ratio	2.00397147
Dispersion correction	-0.018360261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24138	9.84248	-0.39890
y	0.39281	-0.12165	0.27116
z	-5.78688	4.21160	-1.57528
μ [Debye]			4.18753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79776388	Eh
Final Single Point Energy	-1056.81612414
CPCM Dielectric	-0.029013	Eh
Nuclear Repulsion	1800.76158443	Eh
Dispersion correction	-0.018360261	Eh

Report data

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