triaziflam_CONF166_water

Title:	triaziflam_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371256
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_CONF166_water
F	1.885315	-2.030768	3.026037
O	-1.998894	1.151648	-0.372972
N	-1.325909	-1.627731	-0.409028
N	0.582757	-2.095363	0.792052
N	2.435110	-2.986734	-0.355580
N	0.462886	-2.445290	-1.550932
N	2.286366	-3.317105	-2.611437
C	-2.004414	-0.973625	0.693158
C	-1.599083	0.487478	0.812141
C	2.607465	-2.671015	2.016672
C	-3.506438	-1.153345	0.541500
C	1.812301	-2.565978	0.729185
C	-0.057795	-2.059332	-0.387453
C	-1.695787	2.459688	-0.530155
C	2.754004	-4.129592	2.413186
C	3.945446	-1.965613	1.903158
C	-1.010718	3.217987	0.407888
C	-2.117947	3.040010	-1.729691
C	-0.738762	4.564895	0.148255
C	-1.854922	4.372955	-1.994253
C	-1.160848	5.129450	-1.044975
C	1.709115	-2.902173	-1.482014
C	0.003917	5.375591	1.168710
C	-2.303922	5.005088	-3.278160
H	-1.689579	-1.451862	1.620422
H	-2.080728	0.930794	1.690744
H	-0.515606	0.562912	0.950217
H	-1.742825	-1.534774	-1.323038
H	-3.774007	-2.208897	0.566579
H	-3.879183	-0.737773	-0.394753
H	-4.029456	-0.658550	1.358150
H	1.781182	-4.613591	2.509818
H	3.277156	-4.210916	3.366546
H	3.330138	-4.673793	1.667533
H	4.473715	-2.013533	2.855727
H	3.819736	-0.917605	1.629150
H	4.570136	-2.438986	1.149969
H	-2.652630	2.433886	-2.452263
H	-0.949705	6.173945	-1.246273
H	0.973533	4.931400	1.398836
H	0.177331	6.393449	0.822217
H	-0.549337	5.433542	2.107591
H	-1.459530	5.415620	-3.833920
H	-2.991661	5.831542	-3.091694
H	3.251404	-3.598168	-2.609802
H	1.812009	-3.210630	-3.491222
H	-0.677807	2.789083	1.344644
H	-2.811093	4.289807	-3.924060

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	1.396508
O2	C14	1.351869
O2	C9	1.416144
N3	H28	1.008898
N3	C8	1.450185
N3	C13	1.339723
N4	C13	1.342698
N4	C12	1.318032
N5	C12	1.319713
N5	C22	1.342785
N6	C13	1.331824
N6	C22	1.329127
N7	H45	1.005136
N7	C22	1.334535
N7	H46	1.005173
C8	C9	1.520944
C8	H25	1.089794
C8	C11	1.520321
C9	H26	1.095652
C9	H27	1.094841
C10	C12	1.516885
C10	C15	1.518599
C10	C16	1.516796
C11	H29	1.089225
C11	H30	1.090050
C11	H31	1.088709
C14	C18	1.397812
C14	C17	1.387178
C15	H33	1.090503
C15	H34	1.088156
C15	H32	1.090860
C16	H36	1.090506
C16	H35	1.090299
C16	H37	1.087020
C17	C19	1.398403
C17	H47	1.082728
C18	C20	1.384167
C18	H38	1.084151
C19	C21	1.385885
C19	C23	1.500043
C20	C24	1.499870
C20	C21	1.398268
C21	H39	1.084469
C23	H42	1.091305
C23	H40	1.091063
C23	H41	1.089112
C24	H43	1.091056
C24	H44	1.091229
C24	H48	1.089053

Solvation input


CPCM Dielectric	-0.03532390Eh
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	-1111.28637349	Eh
Nuclear Repulsion	2060.68924570	Eh
Electronic Energy	-3171.97561919	Eh
One Electron Energy	-5608.98888963	Eh
Two Electron Energy	2437.01327044	Eh
Potential Energy	-2217.73994213	Eh
Kinetic Energy	1106.45356864	Eh
Virial Ratio	2.00436783
Dispersion correction	-0.020127894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00987	4.36933	0.35946
y	13.87535	-14.01090	-0.13555
z	-0.38742	-0.51588	-0.90330
μ [Debye]			2.49501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28637349	Eh
Final Single Point Energy	-1111.30650138
CPCM Dielectric	-0.0353239	Eh
Nuclear Repulsion	2060.6892457	Eh
Dispersion correction	-0.020127894	Eh

Report data

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