triaziflam_CONF152_water

Title:	triaziflam_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371260
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_CONF152_water
F	1.903910	-2.461856	3.130178
O	-1.934045	1.289237	-0.399278
N	-1.078658	-1.437171	-0.393207
N	0.731129	-2.158772	0.841491
N	2.527692	-3.164047	-0.302584
N	0.662142	-2.361930	-1.521307
N	2.443509	-3.319841	-2.579497
C	-1.760405	-0.801823	0.716711
C	-1.443200	0.684556	0.783885
C	2.633025	-3.037468	2.087639
C	-3.254266	-1.078259	0.631261
C	1.907043	-2.751753	0.786782
C	0.139085	-1.993257	-0.352810
C	-1.768136	2.617784	-0.585316
C	2.680873	-4.534529	2.336434
C	4.011940	-2.405205	2.097246
C	-1.124484	3.456436	0.312828
C	-2.296585	3.133013	-1.772352
C	-1.007777	4.820723	0.028015
C	-2.187164	4.482035	-2.061719
C	-1.537982	5.320887	-1.150677
C	1.856942	-2.938783	-1.443510
C	-0.308903	5.720240	1.004107
C	-2.756476	5.044977	-3.329948
H	-1.376509	-1.236215	1.638546
H	-1.915851	1.120408	1.670863
H	-0.361230	0.830083	0.872462
H	-1.456368	-1.275564	-1.314790
H	-3.452445	-2.145999	0.712799
H	-3.684850	-0.731445	-0.308100
H	-3.780077	-0.579251	1.443987
H	1.680044	-4.968665	2.333584
H	3.144693	-4.742698	3.301353
H	3.267704	-5.032019	1.567447
H	3.956131	-1.328832	1.931660
H	4.640475	-2.834462	1.320951
H	4.497608	-2.582323	3.057408
H	-2.795439	2.464087	-2.464525
H	-1.448996	6.379142	-1.370333
H	-0.292568	6.752117	0.656182
H	-0.798950	5.705162	1.978977
H	0.723764	5.405983	1.163590
H	-3.202785	4.269494	-3.950921
H	-1.987608	5.544193	-3.921569
H	3.324355	-3.802990	-2.556692
H	1.966988	-3.219541	-3.458833
H	-0.706949	3.077642	1.237381
H	-3.527046	5.788592	-3.120317

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	1.396361
O2	C14	1.351730
O2	C9	1.416490
N3	H28	1.009008
N3	C8	1.449263
N3	C13	1.339314
N4	C12	1.318102
N4	C13	1.343230
N5	C12	1.319814
N5	C22	1.342521
N6	C13	1.332251
N6	C22	1.329044
N7	H45	1.004909
N7	C22	1.334066
N7	H46	1.005169
C8	C9	1.521333
C8	H25	1.088968
C8	C11	1.521624
C9	H26	1.095489
C9	H27	1.095300
C10	C12	1.516876
C10	C15	1.518348
C10	C16	1.516989
C11	H29	1.089033
C11	H30	1.089992
C11	H31	1.089041
C14	C18	1.397775
C14	C17	1.387187
C15	H33	1.090657
C15	H34	1.087754
C15	H32	1.090936
C16	H35	1.090464
C16	H37	1.090484
C16	H36	1.087176
C17	H47	1.082875
C17	C19	1.398577
C18	C20	1.384040
C18	H38	1.084168
C19	C21	1.385856
C19	C23	1.500104
C20	C24	1.499808
C20	C21	1.398252
C21	H39	1.084468
C23	H42	1.091143
C23	H40	1.089077
C23	H41	1.091213
C24	H44	1.091050
C24	H48	1.091186
C24	H43	1.089116

Solvation input


CPCM Dielectric	-0.03538591Eh
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	-1111.28634965	Eh
Nuclear Repulsion	2040.08652725	Eh
Electronic Energy	-3151.37287689	Eh
One Electron Energy	-5567.69098573	Eh
Two Electron Energy	2416.31810884	Eh
Potential Energy	-2217.73468156	Eh
Kinetic Energy	1106.44833192	Eh
Virial Ratio	2.00437257
Dispersion correction	-0.019907824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.19169	5.52515	0.33346
y	14.19028	-14.32401	-0.13372
z	-0.73331	-0.19306	-0.92637
μ [Debye]			2.52552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28634965	Eh
Final Single Point Energy	-1111.30625747
CPCM Dielectric	-0.03538591	Eh
Nuclear Repulsion	2040.08652725	Eh
Dispersion correction	-0.019907824	Eh

Report data

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