flutriafol_CONF13_water

Title:	flutriafol_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437247
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_CONF13_water
F	0.320735	1.069028	-1.774421
F	5.594222	-0.245509	-0.177712
O	-0.189119	-1.101374	1.801366
N	-2.107851	-1.535034	-0.320216
N	-2.838592	-0.820018	-1.180572
N	-4.126336	-1.598638	0.482378
C	0.012742	-0.587384	0.501703
C	-0.672328	-1.600887	-0.431711
C	1.511880	-0.492438	0.239857
C	-0.665938	0.767414	0.339011
C	2.231401	0.534103	0.847923
C	2.208121	-1.436074	-0.506476
C	-0.492461	1.529697	-0.807645
C	-1.547165	1.261964	1.294273
C	3.607275	0.626945	0.715716
C	3.585869	-1.358501	-0.655911
C	-1.123509	2.738051	-1.013153
C	-2.200313	2.473785	1.114926
C	-2.885164	-1.977867	0.668228
C	4.261631	-0.326755	-0.039101
C	-1.987666	3.213543	-0.037097
C	-4.034071	-0.892636	-0.659921
H	-0.421266	-1.415494	-1.472608
H	-0.350683	-2.612311	-0.184101
H	1.720898	1.289286	1.433430
H	1.696379	-2.253395	-0.995224
H	-1.736618	0.695218	2.195357
H	0.197683	-0.498760	2.448076
H	4.157010	1.428843	1.189877
H	4.119337	-2.093318	-1.243731
H	-0.945844	3.293779	-1.924350
H	-2.877860	2.833723	1.877002
H	-2.520240	-2.585412	1.479462
H	-2.492735	4.158417	-0.184578
H	-4.881898	-0.419359	-1.129051

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	1.344678
F2	C20	1.342242
O3	H28	0.964880
O3	C7	1.412111
N4	C19	1.333168
N4	N5	1.336205
N4	C8	1.441351
N5	C22	1.305956
N6	C19	1.311054
N6	C22	1.346031
C7	C9	1.524793
C7	C8	1.538756
C7	C10	1.523992
C8	H24	1.089837
C8	H23	1.086678
C9	C11	1.393284
C9	C12	1.390041
C10	C13	1.387800
C10	C14	1.390563
C11	C15	1.385326
C11	H25	1.083390
C12	C16	1.387998
C12	H26	1.081096
C13	C17	1.378613
C14	H27	1.081224
C14	C18	1.388264
C15	H29	1.081701
C15	C20	1.381113
C16	H30	1.081701
C16	C20	1.378988
C17	H31	1.081979
C17	C21	1.387640
C18	H32	1.081381
C18	C21	1.385503
C19	H33	1.077210
C21	H34	1.081495
C22	H35	1.078371

Solvation input


CPCM Dielectric	-0.03449987Eh
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	-1056.79065885	Eh
Nuclear Repulsion	1823.01435370	Eh
Electronic Energy	-2879.80501255	Eh
One Electron Energy	-5065.07731766	Eh
Two Electron Energy	2185.27230511	Eh
Potential Energy	-2109.44443959	Eh
Kinetic Energy	1052.65378073	Eh
Virial Ratio	2.00392995
Dispersion correction	-0.019575307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58846	10.42420	0.83574
y	0.96933	-0.50462	0.46471
z	5.10871	-4.34819	0.76053
μ [Debye]			3.10559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79065885	Eh
Final Single Point Energy	-1056.81023416
CPCM Dielectric	-0.03449987	Eh
Nuclear Repulsion	1823.0143537	Eh
Dispersion correction	-0.019575307	Eh

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