triaziflam_CONF350_water

Title:	triaziflam_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371209
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_CONF350_water
F	1.404331	-2.093750	3.127130
O	-1.258475	0.965437	0.031462
N	-1.566189	-1.764821	-0.515674
N	0.329992	-1.974795	0.781994
N	2.318000	-2.694783	-0.253272
N	0.353452	-2.409902	-1.547740
N	2.312957	-3.080795	-2.505678
C	-2.362877	-1.097011	0.492044
C	-2.538625	0.374800	0.148500
C	2.346077	-2.263215	2.109644
C	-3.727524	-1.755612	0.617044
C	1.600908	-2.319510	0.789973
C	-0.258157	-2.042570	-0.422873
C	-1.173667	2.260725	-0.355067
C	3.089312	-3.556355	2.388646
C	3.267188	-1.055219	2.130179
C	0.118815	2.753067	-0.555562
C	-2.272171	3.085124	-0.551398
C	0.314720	4.065100	-0.952727
C	-2.083838	4.411754	-0.950371
C	-0.797747	4.888733	-1.148744
C	1.638697	-2.721982	-1.411137
C	1.697130	4.604135	-1.174792
C	-3.278832	5.296462	-1.152009
H	-1.835907	-1.179536	1.441382
H	-3.094037	0.470690	-0.792327
H	-3.123761	0.863092	0.934654
H	-1.951046	-1.788571	-1.449443
H	-3.629238	-2.797186	0.919342
H	-4.269019	-1.726095	-0.330211
H	-4.334139	-1.246034	1.365336
H	2.421890	-4.417809	2.347059
H	3.543104	-3.518433	3.379015
H	3.884000	-3.709827	1.663221
H	3.756301	-0.970357	3.101161
H	2.717855	-0.132766	1.937808
H	4.041589	-1.151980	1.371876
H	-3.282173	2.725507	-0.400124
H	-0.650973	5.916484	-1.462449
H	2.455271	3.831284	-1.056412
H	1.800860	5.024175	-2.176251
H	1.926191	5.405565	-0.470485
H	-3.983669	4.858021	-1.859839
H	-2.992289	6.276854	-1.529772
H	3.267281	-3.388094	-2.432834
H	1.836054	-3.176853	-3.385288
H	0.965977	2.094372	-0.400684
H	-3.820762	5.446976	-0.216688

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	1.396740
O2	C14	1.354388
O2	C9	1.414685
N3	C8	1.447818
N3	H28	1.010249
N3	C13	1.340412
N4	C12	1.316860
N4	C13	1.342467
N5	C12	1.320383
N5	C22	1.342700
N6	C22	1.329627
N6	C13	1.332038
N7	H46	1.005175
N7	H45	1.005223
N7	C22	1.334688
C8	H25	1.088922
C8	C11	1.520408
C8	C9	1.521558
C9	H26	1.096737
C9	H27	1.094921
C10	C16	1.519250
C10	C15	1.517383
C10	C12	1.516568
C11	H29	1.089000
C11	H31	1.089767
C11	H30	1.091504
C14	C18	1.387404
C14	C17	1.397537
C15	H33	1.090044
C15	H34	1.086887
C15	H32	1.090543
C16	H35	1.090522
C16	H37	1.088156
C16	H36	1.090730
C17	C19	1.384756
C17	H47	1.084228
C18	C20	1.398069
C18	H38	1.082734
C19	C23	1.500310
C19	C21	1.397990
C20	C21	1.385962
C20	C24	1.500459
C21	H39	1.084539
C23	H41	1.090923
C23	H42	1.091241
C23	H40	1.089078
C24	H44	1.089027
C24	H43	1.090894
C24	H48	1.091406

Solvation input


CPCM Dielectric	-0.04158965Eh
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	-1111.28629271	Eh
Nuclear Repulsion	2091.27133912	Eh
Electronic Energy	-3202.55763183	Eh
One Electron Energy	-5670.73786812	Eh
Two Electron Energy	2468.18023630	Eh
Potential Energy	-2217.73006500	Eh
Kinetic Energy	1106.44377229	Eh
Virial Ratio	2.00437665
Dispersion correction	-0.020405453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48235	4.90018	-0.58218
y	14.63635	-14.58435	0.05200
z	-2.70089	1.09880	-1.60209
μ [Debye]			4.33473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28629271	Eh
Final Single Point Energy	-1111.30669817
CPCM Dielectric	-0.04158965	Eh
Nuclear Repulsion	2091.27133912	Eh
Dispersion correction	-0.020405453	Eh

Report data

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