triaziflam_CONF271_water

Title:	triaziflam_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371223
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_CONF271_water
F	2.048343	-2.192167	2.521945
O	-1.183825	0.698142	0.458000
N	-1.996306	-1.918404	0.035126
N	0.226056	-1.990796	0.664074
N	1.851758	-2.363749	-0.995699
N	-0.446378	-2.359710	-1.574830
N	1.164932	-2.788056	-3.133642
C	-2.444707	-1.178304	1.199178
C	-2.463706	0.320853	0.923955
C	2.569664	-1.886408	1.260051
C	-3.832271	-1.637391	1.608352
C	1.467853	-2.117224	0.242310
C	-0.701486	-2.079945	-0.298969
C	-0.961669	1.969848	0.060119
C	3.778211	-2.772517	1.041272
C	2.932967	-0.410297	1.261230
C	-1.861607	3.010077	0.235388
C	0.271101	2.199648	-0.557445
C	-1.527670	4.295970	-0.200502
C	0.609091	3.468896	-0.993455
C	-0.301707	4.513948	-0.809475
C	0.842153	-2.503814	-1.870954
C	-2.502238	5.418862	-0.000423
C	1.930525	3.728286	-1.653756
H	-1.749842	-1.378366	2.013116
H	-3.228326	0.555382	0.173552
H	-2.721421	0.853334	1.845494
H	-2.630939	-1.910124	-0.751650
H	-3.829838	-2.691719	1.881084
H	-4.552148	-1.496995	0.800248
H	-4.183559	-1.070498	2.469744
H	3.505622	-3.827782	1.025406
H	4.501971	-2.614806	1.840860
H	4.267563	-2.537467	0.099802
H	3.688928	-0.206991	2.020934
H	2.060365	0.211559	1.465930
H	3.341199	-0.114337	0.295682
H	0.957314	1.369908	-0.692651
H	-0.044432	5.511173	-1.148945
H	-2.111657	6.360606	-0.383308
H	-3.447657	5.218829	-0.507270
H	-2.733190	5.558872	1.056818
H	2.486459	2.806163	-1.817832
H	2.552760	4.386911	-1.045329
H	2.123853	-2.952578	-3.385529
H	0.445813	-2.953504	-3.816323
H	-2.821232	2.849311	0.711078
H	1.801355	4.218271	-2.619718

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	1.399157
O2	C14	1.350888
O2	C9	1.413349
N3	C13	1.346950
N3	H28	1.010863
N3	C8	1.450458
N4	C12	1.317546
N4	C13	1.340050
N5	C22	1.343500
N5	C12	1.319403
N6	C13	1.330853
N6	C22	1.329950
N7	H45	1.005009
N7	C22	1.333927
N7	H46	1.005265
C8	C9	1.524329
C8	H25	1.088741
C8	C11	1.517735
C9	H26	1.096701
C9	H27	1.095074
C10	C16	1.520163
C10	C12	1.517584
C10	C15	1.514477
C11	H29	1.089035
C11	H31	1.089388
C11	H30	1.091314
C14	C17	1.386609
C14	C18	1.397825
C15	H34	1.086775
C15	H32	1.090019
C15	H33	1.089974
C16	H37	1.089279
C16	H35	1.090853
C16	H36	1.090890
C17	H47	1.083054
C17	C19	1.398226
C18	H38	1.085190
C18	C20	1.383955
C19	C23	1.500234
C19	C21	1.386127
C20	C24	1.499823
C20	C21	1.398405
C21	H39	1.084384
C23	H42	1.091192
C23	H40	1.089053
C23	H41	1.091203
C24	H44	1.091397
C24	H43	1.089171
C24	H48	1.090804

Solvation input


CPCM Dielectric	-0.04114127Eh
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	-1111.28460348	Eh
Nuclear Repulsion	2147.65008504	Eh
Electronic Energy	-3258.93468853	Eh
One Electron Energy	-5783.46153629	Eh
Two Electron Energy	2524.52684776	Eh
Potential Energy	-2217.74186563	Eh
Kinetic Energy	1106.45726215	Eh
Virial Ratio	2.00436288
Dispersion correction	-0.022513236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.24884	3.26620	-0.98263
y	17.25072	-16.58265	0.66808
z	-1.18413	-0.27064	-1.45477
μ [Debye]			4.77442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28460348	Eh
Final Single Point Energy	-1111.30711672
CPCM Dielectric	-0.04114127	Eh
Nuclear Repulsion	2147.65008504	Eh
Dispersion correction	-0.022513236	Eh

Report data

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