triaziflam_CONF228_water

Title:	triaziflam_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371235
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_CONF228_water
F	3.143669	-4.924939	1.912504
O	-1.708681	1.669768	-0.398367
N	-0.177026	-0.720764	-0.348508
N	0.999388	-2.285939	0.864554
N	2.521312	-3.681886	-0.265445
N	1.253419	-2.082003	-1.479435
N	2.744927	-3.453285	-2.526951
C	-0.965272	-0.264898	0.779276
C	-1.043788	1.250012	0.780960
C	2.249214	-3.878964	2.146242
C	-2.335275	-0.930036	0.819644
C	1.905045	-3.248314	0.811565
C	0.708801	-1.724428	-0.315275
C	-1.855945	2.996050	-0.628167
C	2.946554	-2.866733	3.038534
C	1.018057	-4.475233	2.803024
C	-1.405455	3.987662	0.230944
C	-2.508960	3.338669	-1.815085
C	-1.605038	5.332872	-0.094271
C	-2.713664	4.667877	-2.143927
C	-2.255497	5.661045	-1.273163
C	2.152382	-3.056002	-1.400241
C	-1.108188	6.397340	0.838771
C	-3.417125	5.046503	-3.413628
H	-0.422830	-0.529235	1.685900
H	-1.589181	1.580064	1.671441
H	-0.035415	1.673761	0.826893
H	-0.439606	-0.392191	-1.265545
H	-2.909901	-0.733548	-0.085418
H	-2.912251	-0.572357	1.672980
H	-2.228468	-2.009814	0.918717
H	3.833365	-2.455712	2.554409
H	3.250049	-3.335863	3.974757
H	2.278728	-2.041835	3.276931
H	0.536414	-5.205569	2.151728
H	0.292356	-3.700913	3.038543
H	1.294866	-4.971571	3.733413
H	-2.855117	2.552324	-2.476029
H	-2.411080	6.704183	-1.525463
H	-1.559365	6.300831	1.827558
H	-0.027655	6.330957	0.975360
H	-1.335109	7.394698	0.464646
H	-4.327569	5.611313	-3.206752
H	-3.694692	4.169909	-3.997188
H	3.420305	-4.197079	-2.510125
H	2.501217	-3.032183	-3.406606
H	-0.898644	3.745616	1.156605
H	-2.787692	5.679986	-4.040364

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	1.395975
O2	C9	1.417424
O2	C14	1.354075
N3	H28	1.008893
N3	C13	1.339080
N3	C8	1.449497
N4	C13	1.338556
N4	C12	1.322569
N5	C22	1.347443
N5	C12	1.314428
N6	C22	1.327810
N6	C13	1.334068
N7	C22	1.333574
N7	H45	1.004812
N7	H46	1.005243
C8	C9	1.516944
C8	C11	1.523465
C8	H25	1.089075
C9	H26	1.095146
C9	H27	1.094755
C10	C16	1.517447
C10	C12	1.515762
C10	C15	1.518907
C11	H31	1.089561
C11	H30	1.090421
C11	H29	1.089927
C14	C17	1.387194
C14	C18	1.397351
C15	H34	1.087787
C15	H32	1.090756
C15	H33	1.090278
C16	H37	1.090229
C16	H36	1.087052
C16	H35	1.090668
C17	C19	1.398280
C17	H47	1.082724
C18	H38	1.083979
C18	C20	1.384498
C19	C21	1.385850
C19	C23	1.500173
C20	C24	1.500119
C20	C21	1.398045
C21	H39	1.084435
C23	H40	1.091134
C23	H42	1.089121
C23	H41	1.091153
C24	H48	1.091002
C24	H43	1.091199
C24	H44	1.089038

Solvation input


CPCM Dielectric	-0.03620344Eh
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	-1111.28620787	Eh
Nuclear Repulsion	2012.15158130	Eh
Electronic Energy	-3123.43778917	Eh
One Electron Energy	-5511.24312597	Eh
Two Electron Energy	2387.80533681	Eh
Potential Energy	-2217.73563793	Eh
Kinetic Energy	1106.44943006	Eh
Virial Ratio	2.00437144
Dispersion correction	-0.020040196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06571	14.34146	-0.72426
y	21.96140	-20.58315	1.37825
z	5.23561	-5.23118	0.00443
μ [Debye]			3.95748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28620787	Eh
Final Single Point Energy	-1111.30624806
CPCM Dielectric	-0.03620344	Eh
Nuclear Repulsion	2012.1515813	Eh
Dispersion correction	-0.020040196	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License