flutriafol_CONF7_octanol

Title:	flutriafol_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209003
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_CONF7_octanol
F	-0.204219	1.737613	-1.879730
F	4.582728	-1.460956	-0.327485
O	-1.067713	-0.038039	1.869027
N	-1.746515	-1.822851	-0.354313
N	-1.706394	-2.487332	0.803930
N	-1.684152	-3.919839	-0.905842
C	-0.725898	0.255595	0.539773
C	-1.785020	-0.375436	-0.390430
C	0.698734	-0.229441	0.255543
C	-0.787653	1.777291	0.409692
C	1.114878	-0.720988	-0.977838
C	1.636056	-0.158771	1.285283
C	-0.515715	2.445043	-0.778583
C	-1.105617	2.578203	1.506101
C	2.422151	-1.141011	-1.182897
C	2.946677	-0.567410	1.098809
C	-0.551953	3.818955	-0.904688
C	-1.144167	3.961802	1.410373
C	-1.733562	-2.690851	-1.364884
C	3.317290	-1.056184	-0.138023
C	-0.868381	4.586398	0.204562
C	-1.665268	-3.740175	0.425812
H	-2.769516	-0.034733	-0.064488
H	-1.670049	-0.080729	-1.429766
H	0.436108	-0.794945	-1.815124
H	1.348317	0.218554	2.257165
H	-1.325251	2.117251	2.457268
H	-1.191949	-1.000624	1.937176
H	2.731677	-1.528138	-2.144753
H	3.664688	-0.508264	1.906305
H	-0.333540	4.275811	-1.861215
H	-1.392231	4.548920	2.284250
H	-1.761691	-2.388093	-2.400169
H	-0.898636	5.664454	0.120741
H	-1.621472	-4.548897	1.138307

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	1.345367
F2	C20	1.342039
O3	C7	1.403558
O3	H28	0.972959
N4	C8	1.448377
N4	N5	1.335916
N4	C19	1.332233
N5	C22	1.309305
N6	C22	1.343852
N6	C19	1.312849
C7	C8	1.544415
C7	C9	1.531543
C7	C10	1.528494
C8	H23	1.091581
C8	H24	1.086411
C9	C12	1.394249
C9	C11	1.391410
C10	C14	1.394516
C10	C13	1.389907
C11	C15	1.388320
C11	H25	1.080392
C12	C16	1.385455
C12	H26	1.081537
C13	C17	1.380163
C14	C18	1.387442
C14	H27	1.079553
C15	C20	1.378489
C15	H29	1.082054
C16	C20	1.380582
C16	H30	1.082168
C17	C21	1.385471
C17	H31	1.082296
C18	C21	1.385698
C18	H32	1.081621
C19	H33	1.079013
C21	H34	1.081733
C22	H35	1.078702

Solvation input


CPCM Dielectric	-0.02507066Eh
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	-1056.79957436	Eh
Nuclear Repulsion	1807.67552575	Eh
Electronic Energy	-2864.47510011	Eh
One Electron Energy	-5034.32936166	Eh
Two Electron Energy	2169.85426154	Eh
Potential Energy	-2109.41287687	Eh
Kinetic Energy	1052.61330251	Eh
Virial Ratio	2.00397703
Dispersion correction	-0.018468402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.73914	7.84809	-0.89105
y	5.25835	-3.85948	1.39887
z	4.28143	-4.77802	-0.49659
μ [Debye]			4.40061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79957436	Eh
Final Single Point Energy	-1056.81804277
CPCM Dielectric	-0.02507066	Eh
Nuclear Repulsion	1807.67552575	Eh
Dispersion correction	-0.018468402	Eh

Report data

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