triaziflam_CONF109_water

Title:	triaziflam_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371271
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_CONF109_water
F	3.822495	-2.260225	0.798051
O	-2.923638	1.580651	-0.350750
N	-1.770470	-1.920824	-0.366989
N	0.485960	-1.631056	-0.026175
N	1.966670	-3.306147	-0.755973
N	-0.362396	-3.526534	-1.160782
N	1.122277	-5.094517	-1.897537
C	-2.149811	-0.667558	0.250100
C	-2.580549	0.302284	-0.853597
C	2.854717	-1.347847	0.355820
C	-3.248944	-0.891649	1.275463
C	1.684971	-2.162536	-0.166578
C	-0.517733	-2.365669	-0.526768
C	-1.947326	2.461410	-0.012022
C	3.452951	-0.547113	-0.787763
C	2.491304	-0.469068	1.533841
C	-2.385819	3.632904	0.605432
C	-0.592979	2.275432	-0.264828
C	-1.482020	4.621931	0.963630
C	0.324116	3.265854	0.089797
C	-0.125821	4.429669	0.698602
C	0.895181	-3.948442	-1.254909
C	-1.952263	5.887515	1.617169
C	1.787124	3.056629	-0.170277
H	-1.267782	-0.274244	0.753469
H	-1.809078	0.369529	-1.626482
H	-3.486175	-0.073701	-1.334443
H	-2.508347	-2.491044	-0.753500
H	-4.138097	-1.326570	0.813995
H	-3.541585	0.044666	1.749209
H	-2.909037	-1.564603	2.062217
H	3.799315	-1.197465	-1.591219
H	4.295437	0.050334	-0.436763
H	2.710933	0.134496	-1.203226
H	2.066031	-1.049414	2.352905
H	1.766868	0.289630	1.246990
H	3.382738	0.042473	1.898498
H	-0.221964	1.376741	-0.739566
H	0.586343	5.201260	0.970293
H	-1.441030	6.057442	2.565745
H	-1.748461	6.755543	0.988017
H	-3.023206	5.865482	1.814142
H	2.276152	3.985087	-0.465947
H	1.953540	2.322093	-0.957816
H	2.054646	-5.464053	-1.961882
H	0.358543	-5.634912	-2.264912
H	-3.443979	3.766691	0.798906
H	2.298918	2.695664	0.724645

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	1.401641
O2	C14	1.357814
O2	C9	1.415905
N3	C8	1.447541
N3	C13	1.338942
N3	H28	1.009457
N4	C12	1.319019
N4	C13	1.340764
N5	C12	1.317037
N5	C22	1.345202
N6	C13	1.331807
N6	C22	1.329799
N7	H45	1.004992
N7	C22	1.333428
N7	H46	1.005127
C8	C11	1.519763
C8	H25	1.089060
C8	C9	1.531103
C9	H26	1.094094
C9	H27	1.092125
C10	C15	1.518829
C10	C12	1.518197
C10	C16	1.513953
C11	H31	1.089672
C11	H30	1.089385
C11	H29	1.092109
C14	C18	1.390235
C14	C17	1.394964
C15	H34	1.089858
C15	H33	1.090838
C15	H32	1.090168
C16	H37	1.090552
C16	H36	1.087526
C16	H35	1.090195
C17	H47	1.083990
C17	C19	1.386843
C18	H38	1.081977
C18	C20	1.395621
C19	C21	1.395163
C19	C23	1.499982
C20	C21	1.388363
C20	C24	1.500602
C21	H39	1.084595
C23	H41	1.091256
C23	H42	1.089129
C23	H40	1.090885
C24	H43	1.090231
C24	H44	1.089704
C24	H48	1.092298

Solvation input


CPCM Dielectric	-0.03796389Eh
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	-1111.28316846	Eh
Nuclear Repulsion	2124.52747770	Eh
Electronic Energy	-3235.81064616	Eh
One Electron Energy	-5735.77078488	Eh
Two Electron Energy	2499.96013872	Eh
Potential Energy	-2217.72422985	Eh
Kinetic Energy	1106.44106139	Eh
Virial Ratio	2.00437629
Dispersion correction	-0.023852707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57852	4.62637	-0.95215
y	20.93270	-21.13316	-0.20046
z	4.53913	-5.30330	-0.76417
μ [Debye]			3.14479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28316846	Eh
Final Single Point Energy	-1111.30702117
CPCM Dielectric	-0.03796389	Eh
Nuclear Repulsion	2124.5274777	Eh
Dispersion correction	-0.023852707	Eh

Report data

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