flutriafol_CONF7_water

Title:	flutriafol_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208986
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_water
F	-0.222386	1.724130	-1.874798
F	4.552774	-1.485860	-0.336906
O	-1.082515	-0.038279	1.879815
N	-1.768659	-1.816135	-0.346508
N	-1.757657	-2.495844	0.805856
N	-1.563326	-3.901672	-0.923847
C	-0.743886	0.257971	0.546321
C	-1.811271	-0.369187	-0.376045
C	0.677231	-0.233355	0.257174
C	-0.796419	1.778760	0.416343
C	1.084022	-0.737419	-0.974469
C	1.621718	-0.153910	1.279806
C	-0.524080	2.439360	-0.775886
C	-1.100801	2.586015	1.511755
C	2.388158	-1.165576	-1.182711
C	2.929989	-0.568445	1.089470
C	-0.549263	3.812926	-0.907365
C	-1.127308	3.969848	1.410890
C	-1.642645	-2.666768	-1.361912
C	3.289937	-1.073463	-0.144099
C	-0.853171	4.587449	0.200924
C	-1.631320	-3.736519	0.407341
H	-2.792342	-0.029298	-0.041551
H	-1.707235	-0.072022	-1.415418
H	0.402809	-0.812676	-1.809395
H	1.344422	0.236631	2.249083
H	-1.319261	2.133166	2.466715
H	-1.207963	-1.000404	1.943189
H	2.689643	-1.563387	-2.142379
H	3.653540	-0.501391	1.890974
H	-0.332198	4.263829	-1.866670
H	-1.364579	4.562498	2.283799
H	-1.628042	-2.350657	-2.393169
H	-0.874329	5.665094	0.113277
H	-1.590848	-4.553207	1.110274

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	1.345430
F2	C20	1.342387
O3	C7	1.407352
O3	H28	0.972336
N4	C8	1.447877
N4	N5	1.337934
N4	C19	1.330602
N5	C22	1.309217
N6	C22	1.343116
N6	C19	1.312700
C7	C8	1.543825
C7	C9	1.531202
C7	C10	1.527237
C8	H23	1.090830
C8	H24	1.086014
C9	C12	1.394325
C9	C11	1.391583
C10	C14	1.394359
C10	C13	1.389954
C11	C15	1.388328
C11	H25	1.080193
C12	C16	1.385511
C12	H26	1.081163
C13	C17	1.380074
C14	C18	1.387757
C14	H27	1.079234
C15	C20	1.378552
C15	H29	1.081716
C16	C20	1.380688
C16	H30	1.081865
C17	C21	1.385839
C17	H31	1.081987
C18	C21	1.385857
C18	H32	1.081435
C19	H33	1.078717
C21	H34	1.081410
C22	H35	1.078301

Solvation input


CPCM Dielectric	-0.02917984Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.79155426	Eh
Nuclear Repulsion	1810.44365034	Eh
Electronic Energy	-2867.23520460	Eh
One Electron Energy	-5039.87852432	Eh
Two Electron Energy	2172.64331973	Eh
Potential Energy	-2109.41630081	Eh
Kinetic Energy	1052.62474655	Eh
Virial Ratio	2.00395849
Dispersion correction	-0.018567191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.60887	7.70937	-0.89950
y	5.35167	-3.86884	1.48283
z	4.28987	-4.85804	-0.56816
μ [Debye]			4.63884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79155426	Eh
Final Single Point Energy	-1056.81012145
CPCM Dielectric	-0.02917984	Eh
Nuclear Repulsion	1810.44365034	Eh
Dispersion correction	-0.018567191	Eh

Report data

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