triaziflam_CONF2_water

Title:	triaziflam_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371243
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_CONF2_water
F	1.675909	-0.186837	2.389222
O	-2.891133	0.887039	-0.700741
N	-2.021832	-1.687975	-0.152849
N	0.112810	-1.207389	0.582601
N	1.897911	-1.402471	-0.938190
N	-0.306927	-1.926255	-1.634391
N	1.455003	-2.072214	-3.077459
C	-2.701292	-0.980332	0.913968
C	-3.530192	0.179186	0.347177
C	2.383211	-0.783789	1.338064
C	-3.616052	-1.900019	1.707541
C	1.384714	-1.134412	0.248148
C	-0.705368	-1.587074	-0.411153
C	-1.695779	1.494220	-0.473466
C	3.006136	-2.061488	1.874233
C	3.429676	0.209857	0.878366
C	-1.313733	2.014352	0.755288
C	-0.845612	1.590628	-1.572465
C	-0.066695	2.624051	0.892962
C	0.396438	2.194508	-1.448994
C	0.775018	2.710471	-0.209253
C	0.998603	-1.796887	-1.854867
C	0.369691	3.138646	2.232171
C	1.335381	2.238270	-2.616991
H	-1.933338	-0.592537	1.580141
H	-4.444171	-0.210447	-0.105379
H	-3.832795	0.841921	1.164049
H	-2.590000	-1.939804	-0.949900
H	-3.044241	-2.679450	2.208994
H	-4.353697	-2.376734	1.059736
H	-4.156330	-1.338614	2.471180
H	3.580187	-2.561905	1.095997
H	2.245624	-2.755968	2.233526
H	3.684417	-1.834220	2.697515
H	4.039639	-0.207732	0.081508
H	4.089923	0.459945	1.709373
H	2.972662	1.128914	0.510661
H	-1.160390	1.183031	-2.526021
H	1.743588	3.186604	-0.103373
H	1.185679	3.854393	2.140371
H	-0.447759	3.622074	2.766684
H	0.724101	2.319188	2.860188
H	1.919746	3.158075	-2.630253
H	0.803044	2.159954	-3.564209
H	2.436406	-1.999486	-3.281259
H	0.829485	-2.375645	-3.803198
H	-1.969203	1.950976	1.615752
H	2.044107	1.408245	-2.574325

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	1.400557
O2	C9	1.416893
O2	C14	1.359851
N3	C8	1.449318
N3	C13	1.345355
N3	H28	1.010704
N4	C13	1.342059
N4	C12	1.317165
N5	C12	1.320085
N5	C22	1.343360
N6	C13	1.330455
N6	C22	1.330321
N7	H45	1.004975
N7	C22	1.333731
N7	H46	1.005008
C8	C9	1.533887
C8	C11	1.520647
C8	H25	1.088083
C9	H27	1.094562
C9	H26	1.091778
C10	C12	1.519161
C10	C15	1.519219
C10	C16	1.514511
C11	H29	1.089007
C11	H31	1.090972
C11	H30	1.091343
C14	C17	1.387924
C14	C18	1.392795
C15	H34	1.090646
C15	H32	1.088854
C15	H33	1.090767
C16	H35	1.086931
C16	H37	1.090291
C16	H36	1.090432
C17	H47	1.083539
C17	C19	1.394916
C18	H38	1.083739
C18	C20	1.386580
C19	C23	1.499574
C19	C21	1.389542
C20	C24	1.499248
C20	C21	1.395170
C21	H39	1.084454
C23	H42	1.091569
C23	H41	1.089785
C23	H40	1.089292
C24	H43	1.089816
C24	H48	1.092270
C24	H44	1.089375

Solvation input


CPCM Dielectric	-0.03916169Eh
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	-1111.28194878	Eh
Nuclear Repulsion	2295.30444128	Eh
Electronic Energy	-3406.58639005	Eh
One Electron Energy	-6079.28327722	Eh
Two Electron Energy	2672.69688717	Eh
Potential Energy	-2217.72573898	Eh
Kinetic Energy	1106.44379021	Eh
Virial Ratio	2.00437271
Dispersion correction	-0.029093912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43242	-2.40609	0.02634
y	4.47922	-5.20807	-0.72885
z	4.05777	-4.81057	-0.75280
μ [Debye]			2.66419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28194878	Eh
Final Single Point Energy	-1111.31104269
CPCM Dielectric	-0.03916169	Eh
Nuclear Repulsion	2295.30444128	Eh
Dispersion correction	-0.029093912	Eh

Report data

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