triaziflam_CONF323_water

Title:	triaziflam_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371212
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF323_water
F	3.886823	-1.889464	0.419434
O	-2.184213	1.276263	0.479723
N	-1.849644	-2.257093	-0.377857
N	0.335214	-1.918245	0.230131
N	2.012733	-3.266545	-0.719647
N	-0.270685	-3.654906	-1.257619
N	1.387062	-4.991088	-2.078940
C	-2.321487	-1.095620	0.353184
C	-1.881778	0.177750	-0.363859
C	2.615318	-1.419496	0.757036
C	-3.828550	-1.187026	0.507491
C	1.592718	-2.276436	0.035997
C	-0.562684	-2.619057	-0.471710
C	-1.550772	2.454704	0.280467
C	2.519546	0.021179	0.286110
C	2.464831	-1.547596	2.261219
C	-1.794554	3.443303	1.237838
C	-0.702800	2.716335	-0.786625
C	-1.188701	4.683832	1.137376
C	-0.076371	3.962149	-0.889760
C	-0.324594	4.933183	0.067084
C	1.023397	-3.947761	-1.333485
C	-1.446284	5.747636	2.162287
C	0.865876	4.219625	-2.027934
H	-1.859014	-1.100452	1.342849
H	-0.808034	0.127360	-0.554781
H	-2.397418	0.276634	-1.326100
H	-2.509134	-2.757110	-0.953929
H	-4.322475	-1.205982	-0.466154
H	-4.214331	-0.333507	1.061920
H	-4.111371	-2.087741	1.052296
H	1.549139	0.445626	0.536837
H	2.651031	0.094446	-0.794416
H	3.286703	0.626662	0.770055
H	1.484623	-1.200495	2.581364
H	3.217045	-0.941177	2.767426
H	2.580284	-2.583390	2.583400
H	-0.511339	1.974370	-1.551334
H	0.157836	5.900714	-0.015730
H	-0.526690	6.031769	2.676388
H	-1.843755	6.652673	1.700528
H	-2.159558	5.415655	2.915364
H	1.759425	3.597935	-1.944304
H	1.188928	5.259337	-2.053467
H	2.357312	-5.235715	-2.173086
H	0.701169	-5.535005	-2.573000
H	-2.461645	3.227739	2.064302
H	0.405624	3.986213	-2.988853

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	C10	1.396986
O2	C14	1.352654
O2	C9	1.417684
N3	C13	1.340184
N3	H28	1.008367
N3	C8	1.451233
N4	C12	1.321857
N4	C13	1.337886
N5	C12	1.314430
N5	C22	1.348940
N6	C22	1.328973
N6	C13	1.332629
N7	H45	1.005033
N7	C22	1.332849
N7	H46	1.005182
C8	C9	1.526095
C8	C11	1.517697
C8	H25	1.092402
C9	H27	1.096162
C9	H26	1.091749
C10	C12	1.516560
C10	C16	1.517110
C10	C15	1.518713
C11	H30	1.088445
C11	H31	1.089994
C11	H29	1.091928
C14	C17	1.397611
C14	C18	1.387873
C15	H33	1.090960
C15	H34	1.090570
C15	H32	1.088443
C16	H35	1.088016
C16	H37	1.090871
C16	H36	1.090787
C17	H47	1.083753
C17	C19	1.384219
C18	H38	1.082566
C18	C20	1.398250
C19	C21	1.397992
C19	C23	1.499490
C20	C24	1.499854
C20	C21	1.385667
C21	H39	1.084303
C23	H41	1.091007
C23	H40	1.091185
C23	H42	1.089080
C24	H44	1.089043
C24	H43	1.091752
C24	H48	1.090724

Solvation input


CPCM Dielectric	-0.03695050Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1111.28464256	Eh
Nuclear Repulsion	2098.20058423	Eh
Electronic Energy	-3209.48522678	Eh
One Electron Energy	-5683.43336288	Eh
Two Electron Energy	2473.94813610	Eh
Potential Energy	-2217.73289534	Eh
Kinetic Energy	1106.44825278	Eh
Virial Ratio	2.00437109
Dispersion correction	-0.021749165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60669	8.37235	-1.23434
y	21.08170	-21.38434	-0.30264
z	3.96224	-4.75812	-0.79588
μ [Debye]			3.81152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28464256	Eh
Final Single Point Energy	-1111.30639172
CPCM Dielectric	-0.0369505	Eh
Nuclear Repulsion	2098.20058423	Eh
Dispersion correction	-0.021749165	Eh

Report data

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