flutriafol_CONF11_water

Title:	flutriafol_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209000
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_CONF11_water
F	0.762791	2.013351	1.915970
F	4.201620	-1.698566	-1.067606
O	-1.236100	-0.088301	1.724920
N	-1.687226	-1.822241	-0.513242
N	-0.998151	-2.439722	-1.477761
N	-1.585746	-3.898948	0.121659
C	-0.844903	0.297280	0.425704
C	-1.854227	-0.390142	-0.511138
C	0.549210	-0.204563	0.072156
C	-0.922222	1.814822	0.286260
C	1.139412	-1.244380	0.780160
C	1.216364	0.316357	-1.031921
C	-0.093853	2.613165	1.067142
C	-1.794380	2.479975	-0.570323
C	2.373991	-1.754006	0.403225
C	2.448449	-0.180236	-1.425304
C	-0.095129	3.989923	1.018111
C	-1.822312	3.866865	-0.642677
C	-2.018538	-2.701119	0.433293
C	3.006374	-1.211432	-0.695460
C	-0.973342	4.622460	0.149284
C	-0.967172	-3.674098	-1.052587
H	-2.874344	-0.153542	-0.207076
H	-1.720576	-0.058339	-1.537392
H	0.645540	-1.684769	1.635898
H	0.777790	1.121204	-1.608639
H	-2.469350	1.923996	-1.205863
H	-0.547134	0.145375	2.357588
H	2.830215	-2.562420	0.958931
H	2.962885	0.229613	-2.284146
H	0.578111	4.555412	1.648591
H	-2.509911	4.351488	-1.321943
H	-2.588194	-2.439787	1.309352
H	-0.988146	5.702366	0.096046
H	-0.483254	-4.452564	-1.621169

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	1.346894
F2	C20	1.343281
O3	C7	1.410557
O3	H28	0.964130
N4	C8	1.441805
N4	N5	1.336564
N4	C19	1.333463
N5	C22	1.305916
N6	C22	1.346122
N6	C19	1.311190
C7	C8	1.539142
C7	C10	1.525895
C7	C9	1.523284
C8	H23	1.090446
C8	H24	1.086809
C9	C12	1.391200
C9	C11	1.389542
C10	C14	1.391698
C10	C13	1.390440
C11	C15	1.387798
C11	H25	1.081730
C12	C16	1.385420
C12	H26	1.082926
C13	C17	1.377631
C14	C18	1.389057
C14	H27	1.081022
C15	C20	1.378914
C15	H29	1.081888
C16	C20	1.381057
C16	H30	1.081772
C17	C21	1.387884
C17	H31	1.081913
C18	C21	1.385235
C18	H32	1.081228
C19	H33	1.077164
C21	H34	1.081319
C22	H35	1.078643

Solvation input


CPCM Dielectric	-0.03312399Eh
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	-1056.79114449	Eh
Nuclear Repulsion	1823.16935579	Eh
Electronic Energy	-2879.96050028	Eh
One Electron Energy	-5065.31286685	Eh
Two Electron Energy	2185.35236658	Eh
Potential Energy	-2109.43564811	Eh
Kinetic Energy	1052.64450362	Eh
Virial Ratio	2.00393926
Dispersion correction	-0.019445593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.64818	9.70794	-0.94024
y	5.90060	-3.30560	2.59500
z	-2.44726	2.49611	0.04885
μ [Debye]			7.01668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79114449	Eh
Final Single Point Energy	-1056.81059008
CPCM Dielectric	-0.03312399	Eh
Nuclear Repulsion	1823.16935579	Eh
Dispersion correction	-0.019445593	Eh

Report data

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