triaziflam_CONF88_water

Title:	triaziflam_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371194
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_CONF88_water
F	3.850375	-1.959964	1.278052
O	-2.372666	1.433510	-1.496136
N	-1.723619	-2.023143	-0.363325
N	0.447805	-1.627339	0.292937
N	2.005274	-3.388622	0.172500
N	-0.234407	-3.736579	-0.535711
N	1.322670	-5.399214	-0.667578
C	-2.159702	-0.650938	-0.199294
C	-1.893556	0.101645	-1.506740
C	2.702104	-1.212157	1.004179
C	-3.629082	-0.629625	0.184892
C	1.649080	-2.156354	0.458492
C	-0.468592	-2.466507	-0.204473
C	-1.677927	2.409656	-0.859305
C	3.062083	-0.183686	-0.053602
C	2.254957	-0.578878	2.307502
C	-0.450504	2.231210	-0.236570
C	-2.278405	3.671183	-0.872460
C	0.185910	3.318260	0.369939
C	-1.658904	4.752430	-0.269175
C	-0.421756	4.564264	0.351903
C	1.012791	-4.145637	-0.334592
C	1.526006	3.128241	1.017748
C	-2.299243	6.108899	-0.280355
H	-1.577742	-0.209594	0.609488
H	-0.829880	0.063771	-1.762282
H	-2.439427	-0.391938	-2.313307
H	-2.367285	-2.656979	-0.813545
H	-3.790322	-1.169790	1.117362
H	-4.248943	-1.089539	-0.587794
H	-3.980523	0.389813	0.333940
H	3.428313	-0.666345	-0.960726
H	3.835205	0.489688	0.318269
H	2.193003	0.415117	-0.318340
H	2.046196	-1.337554	3.062690
H	1.351955	0.008497	2.161326
H	3.031560	0.084801	2.688492
H	-3.238063	3.795844	-1.360733
H	0.070140	5.405549	0.827267
H	1.530496	2.268366	1.687822
H	2.302593	2.953622	0.270836
H	1.816507	4.005125	1.594825
H	-3.272481	6.090644	-0.768778
H	-1.676623	6.834916	-0.805496
H	2.238270	-5.763721	-0.470039
H	0.610739	-6.030837	-0.991438
H	0.030470	1.261396	-0.203272
H	-2.440958	6.487369	0.732961

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	1.397408
O2	C14	1.356863
O2	C9	1.415459
N3	C8	1.449145
N3	C13	1.340484
N3	H28	1.009332
N4	C12	1.322999
N4	C13	1.338433
N5	C12	1.314211
N5	C22	1.347307
N6	C13	1.333283
N6	C22	1.327886
N7	H45	1.005092
N7	C22	1.333552
N7	H46	1.005325
C8	H25	1.089766
C8	C11	1.518924
C8	C9	1.531871
C9	H26	1.094597
C9	H27	1.091856
C10	C16	1.516454
C10	C12	1.515962
C10	C15	1.518630
C11	H31	1.088568
C11	H29	1.089622
C11	H30	1.092150
C14	C18	1.397211
C14	C17	1.387879
C15	H33	1.090614
C15	H34	1.088095
C15	H32	1.090852
C16	H37	1.090291
C16	H36	1.087101
C16	H35	1.090633
C17	H47	1.083044
C17	C19	1.398054
C18	H38	1.083925
C18	C20	1.384496
C19	C23	1.500540
C19	C21	1.386402
C20	C21	1.397025
C20	C24	1.500056
C21	H39	1.084294
C23	H40	1.090140
C23	H42	1.089190
C23	H41	1.091539
C24	H43	1.089074
C24	H48	1.090932
C24	H44	1.091114

Solvation input


CPCM Dielectric	-0.03705037Eh
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	-1111.28462204	Eh
Nuclear Repulsion	2129.10320970	Eh
Electronic Energy	-3240.38783173	Eh
One Electron Energy	-5744.77133761	Eh
Two Electron Energy	2504.38350588	Eh
Potential Energy	-2217.72862634	Eh
Kinetic Energy	1106.44400430	Eh
Virial Ratio	2.00437493
Dispersion correction	-0.024342100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67871	7.63453	-1.04417
y	21.68040	-22.08370	-0.40330
z	2.61614	-2.93438	-0.31824
μ [Debye]			2.95793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28462204	Eh
Final Single Point Energy	-1111.30896414
CPCM Dielectric	-0.03705037	Eh
Nuclear Repulsion	2129.1032097	Eh
Dispersion correction	-0.024342100	Eh

Report data

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