triaziflam_CONF12_water

Title:	triaziflam_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371268
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_CONF12_water
F	2.909559	-1.879491	1.884445
O	-2.758574	0.852039	-0.995814
N	-2.089051	-1.685100	-0.077286
N	0.033104	-1.151098	0.656586
N	1.859764	-1.598988	-0.751678
N	-0.334996	-2.148566	-1.458164
N	1.472528	-2.533398	-2.799327
C	-2.788338	-0.801513	0.835510
C	-3.529462	0.285420	0.049918
C	2.293561	-0.687071	1.440654
C	-3.779744	-1.560322	1.701859
C	1.318467	-1.158623	0.368449
C	-0.763947	-1.644506	-0.304525
C	-1.601519	1.503680	-0.695252
C	3.376537	0.205652	0.872682
C	1.625456	-0.050507	2.637480
C	-0.600780	1.452761	-1.660409
C	-1.399451	2.203024	0.489043
C	0.613923	2.091473	-1.445618
C	-0.189321	2.856295	0.711375
C	0.807661	2.791953	-0.257089
C	0.981393	-2.085713	-1.642925
C	1.717490	1.966262	-2.452569
C	0.026458	3.631608	1.977133
H	-2.040349	-0.342654	1.479467
H	-4.396552	-0.150484	-0.450477
H	-3.906977	1.045296	0.740828
H	-2.634311	-2.033832	-0.853697
H	-3.267288	-2.282742	2.336569
H	-4.508136	-2.097383	1.091141
H	-4.327110	-0.875634	2.350735
H	2.939889	1.125355	0.482627
H	3.921206	-0.278263	0.064145
H	4.085064	0.481679	1.654687
H	2.378261	0.202760	3.384929
H	0.888576	-0.705912	3.097900
H	1.122629	0.872861	2.350729
H	-2.169731	2.247373	1.249593
H	1.754766	3.289936	-0.080473
H	1.336885	1.992006	-3.473806
H	2.454756	2.761019	-2.345091
H	2.242202	1.015741	-2.330093
H	-0.330956	4.658579	1.872566
H	1.082829	3.683902	2.239152
H	2.465891	-2.555400	-2.951774
H	0.866813	-2.956493	-3.481101
H	-0.769265	0.895269	-2.574790
H	-0.510048	3.189735	2.816417

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	1.413602
O2	C9	1.417350
O2	C14	1.361525
N3	C8	1.450146
N3	C13	1.345060
N3	H28	1.010810
N4	C13	1.342563
N4	C12	1.317284
N5	C22	1.342668
N5	C12	1.319700
N6	C13	1.330022
N6	C22	1.330777
N7	H45	1.005233
N7	C22	1.333754
N7	H46	1.005344
C8	C9	1.532267
C8	C11	1.519618
C8	H25	1.088448
C9	H27	1.094206
C9	H26	1.091903
C10	C16	1.511281
C10	C12	1.524071
C10	C15	1.514062
C11	H29	1.089660
C11	H31	1.090618
C11	H30	1.091772
C14	C18	1.390132
C14	C17	1.391258
C15	H32	1.090256
C15	H34	1.090749
C15	H33	1.088380
C16	H35	1.090660
C16	H36	1.088363
C16	H37	1.089803
C17	C19	1.389097
C17	H47	1.084102
C18	C20	1.393057
C18	H38	1.083390
C19	C23	1.499163
C19	C21	1.393129
C20	C24	1.499938
C20	C21	1.391415
C21	H39	1.084522
C23	H41	1.089381
C23	H42	1.092618
C23	H40	1.090160
C24	H48	1.089719
C24	H43	1.092405
C24	H44	1.089637

Solvation input


CPCM Dielectric	-0.03876740Eh
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	-1111.28033650	Eh
Nuclear Repulsion	2286.92056613	Eh
Electronic Energy	-3398.20090263	Eh
One Electron Energy	-6061.64559216	Eh
Two Electron Energy	2663.44468953	Eh
Potential Energy	-2217.72551087	Eh
Kinetic Energy	1106.44517437	Eh
Virial Ratio	2.00437000
Dispersion correction	-0.029798501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.98856	2.87048	-1.11808
y	14.35512	-13.73345	0.62167
z	6.47254	-6.83724	-0.36470
μ [Debye]			3.38123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2803365	Eh
Final Single Point Energy	-1111.310135
CPCM Dielectric	-0.0387674	Eh
Nuclear Repulsion	2286.92056613	Eh
Dispersion correction	-0.029798501	Eh

Report data

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