triaziflam_CONF274_water

Title:	triaziflam_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371222
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_CONF274_water
F	2.080123	-2.112501	2.502135
O	-1.188279	0.736994	0.416849
N	-1.973941	-1.911628	0.036300
N	0.252047	-1.984094	0.649577
N	1.855599	-2.475778	-1.001508
N	-0.446351	-2.446639	-1.564495
N	1.142183	-2.977401	-3.114418
C	-2.412867	-1.151819	1.190195
C	-2.463122	0.339216	0.879694
C	2.603474	-1.906008	1.220741
C	-3.785544	-1.623823	1.636334
C	1.487157	-2.160141	0.225319
C	-0.685757	-2.105735	-0.300116
C	-0.983401	2.020666	0.046661
C	3.778212	-2.847261	1.051142
C	3.020696	-0.446975	1.126388
C	-1.932558	3.026255	0.154280
C	0.284591	2.302588	-0.469264
C	-1.614595	4.326205	-0.250358
C	0.608412	3.586356	-0.870842
C	-0.352932	4.595126	-0.757340
C	0.835990	-2.630739	-1.863096
C	-2.645003	5.409693	-0.126760
C	1.970750	3.898446	-1.414861
H	-1.698955	-1.320445	1.995121
H	-3.227957	0.537271	0.118788
H	-2.739805	0.887687	1.786548
H	-2.620570	-1.937096	-0.739983
H	-4.127239	-1.047214	2.495212
H	-3.761732	-2.673112	1.926063
H	-4.523274	-1.507223	0.840469
H	4.510273	-2.668136	1.838487
H	4.271495	-2.684202	0.096802
H	3.468632	-3.891332	1.098625
H	2.174020	0.217421	1.304148
H	3.423793	-0.226752	0.138827
H	3.794911	-0.225813	1.862123
H	1.012018	1.502431	-0.552508
H	-0.107147	5.603696	-1.070584
H	-2.963509	5.536261	0.909140
H	-2.261377	6.367009	-0.476475
H	-3.538866	5.175618	-0.706942
H	2.511774	4.577761	-0.753980
H	1.907255	4.386155	-2.388347
H	2.094660	-3.173332	-3.368259
H	0.415324	-3.157610	-3.785242
H	-2.920603	2.827647	0.550510
H	2.572974	2.998298	-1.529740

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	1.399466
O2	C14	1.351602
O2	C9	1.413392
N3	C13	1.345463
N3	H28	1.010640
N3	C8	1.449634
N4	C12	1.317757
N4	C13	1.340220
N5	C22	1.343856
N5	C12	1.319273
N6	C13	1.331234
N6	C22	1.329456
N7	H45	1.005006
N7	C22	1.334067
N7	H46	1.005388
C8	C9	1.523851
C8	H25	1.089041
C8	C11	1.518575
C9	H26	1.096894
C9	H27	1.095335
C10	C16	1.520445
C10	C12	1.517107
C10	C15	1.514837
C11	H30	1.088815
C11	H29	1.089452
C11	H31	1.091440
C14	C17	1.386972
C14	C18	1.397663
C15	H33	1.086592
C15	H34	1.090036
C15	H32	1.089913
C16	H37	1.090700
C16	H36	1.089157
C16	H35	1.090817
C17	H47	1.082902
C17	C19	1.398107
C18	H38	1.084588
C18	C20	1.383541
C19	C23	1.500321
C19	C21	1.386053
C20	C24	1.499774
C20	C21	1.398099
C21	H39	1.084318
C23	H40	1.091125
C23	H41	1.089001
C23	H42	1.091051
C24	H43	1.091302
C24	H48	1.089099
C24	H44	1.090673

Solvation input


CPCM Dielectric	-0.04150110Eh
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	-1111.28509254	Eh
Nuclear Repulsion	2138.35133053	Eh
Electronic Energy	-3249.63642307	Eh
One Electron Energy	-5764.88688789	Eh
Two Electron Energy	2515.25046482	Eh
Potential Energy	-2217.74157727	Eh
Kinetic Energy	1106.45648473	Eh
Virial Ratio	2.00436403
Dispersion correction	-0.022149927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27984	3.27014	-1.00970
y	17.11527	-16.58683	0.52844
z	-1.08273	-0.36260	-1.44533
μ [Debye]			4.67837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28509254	Eh
Final Single Point Energy	-1111.30724247
CPCM Dielectric	-0.0415011	Eh
Nuclear Repulsion	2138.35133053	Eh
Dispersion correction	-0.022149927	Eh

Report data

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