triaziflam_CONF212_water

Title:	triaziflam_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371237
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_CONF212_water
F	3.552637	-4.368771	1.937437
O	-1.814673	1.561054	-0.405396
N	-0.560286	-0.989890	-0.402600
N	0.906975	-2.254226	0.847838
N	2.539065	-3.525367	-0.276670
N	0.997618	-2.213054	-1.517374
N	2.602004	-3.457219	-2.557939
C	-1.294064	-0.463415	0.729923
C	-1.205641	1.052676	0.768307
C	2.418122	-3.583691	2.152469
C	-2.731308	-0.968061	0.735734
C	1.932429	-3.088303	0.804571
C	0.471744	-1.839971	-0.348854
C	-1.838038	2.898138	-0.610543
C	2.826569	-2.429136	3.048879
C	1.362622	-4.466726	2.795147
C	-1.302395	3.829655	0.266639
C	-2.451533	3.318763	-1.793543
C	-1.380737	5.192926	-0.034602
C	-2.536374	4.666220	-2.098554
C	-1.997576	5.599088	-1.207373
C	2.025463	-3.048244	-1.426987
C	-0.791899	6.192312	0.916768
C	-3.196090	5.127642	-3.364097
H	-0.796431	-0.813213	1.632634
H	-1.717618	1.422463	1.663194
H	-0.157438	1.363616	0.826576
H	-0.878615	-0.734107	-1.324868
H	-3.260399	-0.706994	-0.180875
H	-3.282846	-0.544340	1.575026
H	-2.752631	-2.052331	0.836318
H	3.224984	-2.809433	3.989744
H	1.971751	-1.798031	3.278412
H	3.589011	-1.809352	2.575734
H	1.078601	-5.289838	2.138361
H	0.467765	-3.891517	3.022277
H	1.739569	-4.884452	3.728956
H	-2.862285	2.577713	-2.469695
H	-2.061586	6.656399	-1.439567
H	-0.928285	7.212380	0.560359
H	-1.250504	6.119292	1.904106
H	0.278200	6.026663	1.051261
H	-2.503432	5.697047	-3.985658
H	-4.042726	5.782455	-3.151951
H	3.393003	-4.076314	-2.528604
H	2.274952	-3.123402	-3.447930
H	-0.819865	3.525363	1.186989
H	-3.563194	4.290189	-3.955790

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	1.396321
O2	C14	1.352932
O2	C9	1.416668
N3	C13	1.338138
N3	C8	1.448521
N3	H28	1.008631
N4	C13	1.339069
N4	C12	1.322540
N5	C22	1.347094
N5	C12	1.314578
N6	C22	1.327470
N6	C13	1.334606
N7	C22	1.333684
N7	H45	1.004897
N7	H46	1.005227
C8	H25	1.088524
C8	C11	1.523277
C8	C9	1.519152
C9	H26	1.095302
C9	H27	1.094901
C10	C16	1.518837
C10	C12	1.515960
C10	C15	1.517688
C11	H30	1.090021
C11	H31	1.089134
C11	H29	1.090076
C14	C18	1.397423
C14	C17	1.387114
C15	H34	1.090558
C15	H32	1.090223
C15	H33	1.087057
C16	H37	1.090222
C16	H36	1.087760
C16	H35	1.090665
C17	H47	1.082808
C17	C19	1.398353
C18	H38	1.083999
C18	C20	1.384150
C19	C21	1.385947
C19	C23	1.500202
C20	C24	1.499912
C20	C21	1.398124
C21	H39	1.084397
C23	H42	1.091164
C23	H40	1.089113
C23	H41	1.091094
C24	H43	1.091025
C24	H44	1.091136
C24	H48	1.089125

Solvation input


CPCM Dielectric	-0.03634149Eh
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	-1111.28582556	Eh
Nuclear Repulsion	2018.23025687	Eh
Electronic Energy	-3129.51608244	Eh
One Electron Energy	-5523.45425323	Eh
Two Electron Energy	2393.93817079	Eh
Potential Energy	-2217.73807969	Eh
Kinetic Energy	1106.45225413	Eh
Virial Ratio	2.00436853
Dispersion correction	-0.019959949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34558	14.41277	-0.93281
y	20.88520	-19.78607	1.09913
z	5.25377	-5.25854	-0.00477
μ [Debye]			3.66428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28582556	Eh
Final Single Point Energy	-1111.30578551
CPCM Dielectric	-0.03634149	Eh
Nuclear Repulsion	2018.23025687	Eh
Dispersion correction	-0.019959949	Eh

Report data

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