flutriafol_CONF4_water

Title:	flutriafol_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437241
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_CONF4_water
F	-0.579107	0.999432	-1.897260
F	5.603475	-0.407808	-0.272916
O	-0.168170	-1.076122	1.803408
N	-1.962191	-1.518443	-0.555627
N	-2.661930	-1.765498	0.557226
N	-4.040791	-1.261736	-1.132564
C	0.027715	-0.509927	0.527397
C	-0.520351	-1.496169	-0.534152
C	1.535312	-0.425209	0.326591
C	-0.656334	0.857550	0.462543
C	2.311253	-1.540231	0.647445
C	2.172864	0.695643	-0.192883
C	-0.942612	1.536152	-0.715072
C	-1.020850	1.502869	1.643871
C	3.681940	-1.543910	0.449124
C	3.545751	0.710080	-0.399426
C	-1.570767	2.765283	-0.753258
C	-1.644892	2.740766	1.640220
C	-2.796073	-1.208554	-1.546234
C	4.276065	-0.413472	-0.076524
C	-1.927605	3.373205	0.439354
C	-3.898671	-1.601095	0.160076
H	-0.172955	-1.266289	-1.535677
H	-0.152618	-2.494079	-0.293010
H	1.851877	-2.427452	1.061692
H	1.621524	1.594519	-0.428954
H	-0.811208	1.027543	2.590956
H	-1.098561	-1.345073	1.871442
H	4.275259	-2.412214	0.702856
H	4.033352	1.587779	-0.802267
H	-1.769177	3.237022	-1.706578
H	-1.910026	3.207517	2.579030
H	-2.463454	-0.977116	-2.545202
H	-2.418583	4.336644	0.425051
H	-4.731021	-1.734474	0.832532

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	1.348248
F2	C20	1.341872
O3	C7	1.409664
O3	H28	0.970871
N4	C19	1.331425
N4	N5	1.337577
N4	C8	1.442172
N5	C22	1.309307
N6	C22	1.343979
N6	C19	1.312735
C7	C10	1.530399
C7	C9	1.523269
C7	C8	1.549173
C8	H24	1.090505
C8	H23	1.084703
C9	C12	1.390192
C9	C11	1.395817
C10	C14	1.394577
C10	C13	1.388968
C11	H25	1.081567
C11	C15	1.384965
C12	C16	1.388412
C12	H26	1.080594
C13	C17	1.380869
C14	H27	1.080210
C14	C18	1.386301
C15	H29	1.081831
C15	C20	1.381007
C16	H30	1.081846
C16	C20	1.378402
C17	C21	1.385361
C17	H31	1.082000
C18	C21	1.386357
C18	H32	1.081442
C19	H33	1.078024
C21	H34	1.081424
C22	H35	1.078329

Solvation input


CPCM Dielectric	-0.02803187Eh
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	-1056.79220886	Eh
Nuclear Repulsion	1813.14387091	Eh
Electronic Energy	-2869.93607977	Eh
One Electron Energy	-5045.15618627	Eh
Two Electron Energy	2175.22010650	Eh
Potential Energy	-2109.41888598	Eh
Kinetic Energy	1052.62667711	Eh
Virial Ratio	2.00395727
Dispersion correction	-0.018897974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16846	8.13512	-0.03334
y	1.66701	-1.19587	0.47114
z	4.62918	-5.05052	-0.42134
μ [Debye]			1.60880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79220886	Eh
Final Single Point Energy	-1056.81110684
CPCM Dielectric	-0.02803187	Eh
Nuclear Repulsion	1813.14387091	Eh
Dispersion correction	-0.018897974	Eh

Report data

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