flutriafol_CONF6_octanol

Title:	flutriafol_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209004
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_CONF6_octanol
F	-0.032520	0.871968	-1.971321
F	5.608662	-0.316672	-0.126564
O	-0.135940	-0.908320	1.875357
N	-2.064923	-1.535180	-0.299719
N	-2.669611	-1.745860	0.873067
N	-4.180287	-1.299116	-0.709164
C	0.012878	-0.497914	0.536885
C	-0.625216	-1.560588	-0.393313
C	1.518330	-0.427231	0.305912
C	-0.666265	0.850123	0.298721
C	2.204920	0.782342	0.311361
C	2.258572	-1.602098	0.179923
C	-0.673516	1.466007	-0.946629
C	-1.319977	1.522683	1.326094
C	3.584207	0.830919	0.167961
C	3.635378	-1.575728	0.027039
C	-1.294667	2.672275	-1.194353
C	-1.953708	2.738758	1.109874
C	-2.975880	-1.261784	-1.231912
C	4.276001	-0.352754	0.021005
C	-1.945423	3.313526	-0.150831
C	-3.937413	-1.593853	0.579619
H	-0.354629	-1.412750	-1.434510
H	-0.287278	-2.555758	-0.105501
H	1.675767	1.717112	0.438812
H	1.775773	-2.569841	0.202533
H	-1.327641	1.098020	2.320048
H	-1.045880	-1.224019	2.005441
H	4.107294	1.778108	0.173652
H	4.197671	-2.494125	-0.078464
H	-1.263614	3.101544	-2.187461
H	-2.452250	3.235381	1.931445
H	-2.723779	-1.055401	-2.260238
H	-2.437429	4.260597	-0.327852
H	-4.711881	-1.703463	1.322463

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	1.346756
F2	C20	1.341292
O3	C7	1.407866
O3	H28	0.971894
N4	C8	1.442970
N4	N5	1.336211
N4	C19	1.331755
N5	C22	1.310168
N6	C22	1.344180
N6	C19	1.313490
C7	C8	1.549745
C7	C10	1.528123
C7	C9	1.524707
C8	H24	1.089679
C8	H23	1.085893
C9	C12	1.394326
C9	C11	1.390864
C10	C14	1.391104
C10	C13	1.389339
C11	C15	1.387572
C11	H25	1.081685
C12	C16	1.385519
C12	H26	1.081727
C13	C17	1.379231
C14	C18	1.388238
C14	H27	1.080899
C15	C20	1.378861
C15	H29	1.082044
C16	C20	1.380616
C16	H30	1.082015
C17	C21	1.386948
C17	H31	1.082358
C18	C21	1.385570
C18	H32	1.081738
C19	H33	1.078704
C21	H34	1.081827
C22	H35	1.078718

Solvation input


CPCM Dielectric	-0.02669946Eh
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	-1056.79992529	Eh
Nuclear Repulsion	1814.74094815	Eh
Electronic Energy	-2871.54087344	Eh
One Electron Energy	-5048.33713996	Eh
Two Electron Energy	2176.79626652	Eh
Potential Energy	-2109.41462032	Eh
Kinetic Energy	1052.61469503	Eh
Virial Ratio	2.00397603
Dispersion correction	-0.019058997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73840	9.47712	-0.26129
y	1.56453	-1.23677	0.32776
z	3.79095	-4.39835	-0.60740
μ [Debye]			1.87583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79992529	Eh
Final Single Point Energy	-1056.81898429
CPCM Dielectric	-0.02669946	Eh
Nuclear Repulsion	1814.74094815	Eh
Dispersion correction	-0.019058997	Eh

Report data

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