flutriafol_CONF3_octanol

Title:	flutriafol_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437256
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_CONF3_octanol
F	-0.817259	0.998340	-1.905048
F	5.620314	-0.362284	-0.182406
O	-0.210196	-1.106020	1.744496
N	-1.971507	-1.502198	-0.615938
N	-2.660983	-1.677235	0.515939
N	-4.056329	-1.352397	-1.194650
C	0.021668	-0.525949	0.486596
C	-0.526205	-1.485139	-0.597464
C	1.535648	-0.451132	0.310625
C	-0.623412	0.867387	0.453872
C	2.358823	-1.331204	1.010114
C	2.130662	0.447682	-0.571171
C	-1.020851	1.547338	-0.689289
C	-0.837142	1.533271	1.662320
C	3.736925	-1.307577	0.850121
C	3.505403	0.482046	-0.746704
C	-1.619965	2.792313	-0.667796
C	-1.426343	2.785727	1.717272
C	-2.817469	-1.306087	-1.627297
C	4.288132	-0.396843	-0.026289
C	-1.828333	3.416997	0.549669
C	-3.905936	-1.575452	0.122620
H	-0.177604	-1.238035	-1.594953
H	-0.158668	-2.487113	-0.368554
H	1.936102	-2.049551	1.697322
H	1.540956	1.152237	-1.139446
H	-0.538146	1.056247	2.584760
H	-1.151025	-1.346562	1.792119
H	4.367090	-1.990239	1.405118
H	3.955540	1.189098	-1.431165
H	-1.915772	3.259774	-1.598094
H	-1.575962	3.263721	2.676170
H	-2.495783	-1.147932	-2.644300
H	-2.298356	4.390808	0.581295
H	-4.730947	-1.668005	0.811524

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	1.349414
F2	C20	1.341744
O3	C7	1.404477
O3	H28	0.972259
N4	C19	1.333026
N4	N5	1.336847
N4	C8	1.445521
N5	C22	1.309568
N6	C22	1.344460
N6	C19	1.313051
C7	C10	1.535768
C7	C9	1.526007
C7	C8	1.547707
C8	H24	1.091529
C8	H23	1.085158
C9	C12	1.392649
C9	C11	1.393352
C10	C13	1.388203
C10	C14	1.396219
C11	H25	1.080264
C11	C15	1.387559
C12	C16	1.386328
C12	H26	1.080318
C13	C17	1.381797
C14	C18	1.385216
C14	H27	1.080669
C15	H29	1.082200
C15	C20	1.378898
C16	H30	1.082143
C16	C20	1.379894
C17	C21	1.384149
C17	H31	1.082347
C18	H32	1.081827
C18	C21	1.386865
C19	H33	1.078327
C21	H34	1.081772
C22	H35	1.078795

Solvation input


CPCM Dielectric	-0.02320815Eh
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	-1056.79945136	Eh
Nuclear Repulsion	1810.23522226	Eh
Electronic Energy	-2867.03467363	Eh
One Electron Energy	-5039.36972607	Eh
Two Electron Energy	2172.33505245	Eh
Potential Energy	-2109.40485568	Eh
Kinetic Energy	1052.60540432	Eh
Virial Ratio	2.00398444
Dispersion correction	-0.018721903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.49521	7.47354	-0.02167
y	1.63064	-1.20080	0.42985
z	4.56065	-4.93338	-0.37272
μ [Debye]			1.44718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79945136	Eh
Final Single Point Energy	-1056.81817327
CPCM Dielectric	-0.02320815	Eh
Nuclear Repulsion	1810.23522226	Eh
Dispersion correction	-0.018721903	Eh

Report data

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