triaziflam_CONF167_water

Title:	triaziflam_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371255
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_CONF167_water
F	1.916989	-2.251789	3.079043
O	-1.944526	1.234587	-0.402338
N	-1.175447	-1.523043	-0.411067
N	0.677392	-2.136950	0.813776
N	2.495674	-3.108003	-0.324341
N	0.586384	-2.410497	-1.540493
N	2.379798	-3.352555	-2.592421
C	-1.851353	-0.873784	0.694320
C	-1.488468	0.602025	0.780140
C	2.626785	-2.892477	2.061023
C	-3.351128	-1.102031	0.582608
C	1.874782	-2.685107	0.760732
C	0.064664	-2.027982	-0.375838
C	-1.734643	2.560276	-0.569619
C	2.673042	-4.373533	2.395905
C	4.008732	-2.268392	2.012178
C	-1.054010	3.361567	0.340816
C	-2.248634	3.114172	-1.741174
C	-0.885979	4.721269	0.078987
C	-2.084116	4.465111	-2.011427
C	-1.399385	5.260982	-1.093780
C	1.801773	-2.942004	-1.461785
C	-0.186517	5.595896	1.077678
C	-2.610671	5.051398	-3.288173
H	-1.496940	-1.326769	1.619494
H	-1.958817	1.043298	1.665617
H	-0.403973	0.712477	0.884923
H	-1.572878	-1.396741	-1.329530
H	-3.757065	-0.719570	-0.354904
H	-3.871797	-0.604928	1.400762
H	-3.583525	-2.164977	0.637434
H	1.670829	-4.802121	2.438189
H	3.155695	-4.527412	3.361631
H	3.242855	-4.918054	1.645879
H	3.955744	-1.204307	1.778462
H	4.624610	-2.750751	1.257490
H	4.504745	-2.386116	2.975960
H	-2.778820	2.477898	-2.441037
H	-1.268546	6.318041	-1.297423
H	0.327869	6.425068	0.592920
H	-0.899480	6.027900	1.783153
H	0.545265	5.037484	1.660619
H	-2.829084	6.113347	-3.180305
H	-3.520690	4.549390	-3.615602
H	3.323775	-3.697526	-2.580274
H	1.934089	-3.191520	-3.479029
H	-0.649560	2.951586	1.257501
H	-1.880191	4.952575	-4.093844

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	1.396659
O2	C14	1.352585
O2	C9	1.416467
N3	H28	1.008701
N3	C8	1.449230
N3	C13	1.339433
N4	C12	1.317965
N4	C13	1.342569
N5	C12	1.319747
N5	C22	1.342696
N6	C13	1.332265
N6	C22	1.328859
N7	H45	1.005110
N7	C22	1.334542
N7	H46	1.005317
C8	C9	1.522190
C8	H25	1.089381
C8	C11	1.521151
C9	H26	1.095454
C9	H27	1.095129
C10	C12	1.516334
C10	C15	1.519149
C10	C16	1.517117
C11	H31	1.089435
C11	H29	1.090867
C11	H30	1.089763
C14	C18	1.394105
C14	C17	1.390763
C15	H33	1.090532
C15	H34	1.087993
C15	H32	1.090828
C16	H35	1.090737
C16	H37	1.090304
C16	H36	1.086982
C17	H47	1.082578
C17	C19	1.394840
C18	C20	1.387494
C18	H38	1.084320
C19	C21	1.389337
C19	C23	1.500534
C20	C24	1.500358
C20	C21	1.394397
C21	H39	1.084418
C23	H42	1.089564
C23	H40	1.089546
C23	H41	1.092080
C24	H48	1.092004
C24	H43	1.089530
C24	H44	1.089659

Solvation input


CPCM Dielectric	-0.03531929Eh
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	-1111.28622485	Eh
Nuclear Repulsion	2047.39473333	Eh
Electronic Energy	-3158.68095818	Eh
One Electron Energy	-5582.33921169	Eh
Two Electron Energy	2423.65825351	Eh
Potential Energy	-2217.73262467	Eh
Kinetic Energy	1106.44639982	Eh
Virial Ratio	2.00437421
Dispersion correction	-0.019982532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85859	5.22048	0.36189
y	14.06104	-14.14012	-0.07908
z	-0.50424	-0.41293	-0.91717
μ [Debye]			2.51422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28622485	Eh
Final Single Point Energy	-1111.30620738
CPCM Dielectric	-0.03531929	Eh
Nuclear Repulsion	2047.39473333	Eh
Dispersion correction	-0.019982532	Eh

Report data

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