triaziflam_CONF92_water

Title:	triaziflam_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371192
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_CONF92_water
F	3.892858	-2.825435	1.054794
O	-2.358715	1.435614	1.453188
N	-1.509778	-1.040754	-0.143239
N	0.500412	-1.821192	0.656859
N	2.354802	-1.881828	-0.791810
N	0.255161	-1.105590	-1.585680
N	2.091941	-1.160097	-2.941012
C	-2.135596	-0.992248	1.165192
C	-1.766350	0.253573	1.966891
C	2.572075	-2.698739	1.490687
C	-3.638877	-1.140903	0.997094
C	1.763920	-2.083991	0.364406
C	-0.216138	-1.321951	-0.357405
C	-1.786279	2.131511	0.436827
C	2.578663	-1.801563	2.713880
C	2.058695	-4.093984	1.798805
C	-2.638554	3.015336	-0.228701
C	-0.450976	2.049182	0.068015
C	-2.167219	3.810877	-1.260587
C	0.033736	2.841419	-0.975251
C	-0.824505	3.711983	-1.631475
C	1.544327	-1.382349	-1.745669
C	-3.082224	4.761175	-1.974471
C	1.479554	2.742084	-1.364403
H	-1.765392	-1.837390	1.747401
H	-2.168467	0.142052	2.974955
H	-0.683205	0.347570	2.068464
H	-1.980495	-0.556857	-0.893831
H	-3.883507	-2.110113	0.563729
H	-4.055851	-0.369358	0.347505
H	-4.139344	-1.071092	1.962698
H	2.961058	-0.807982	2.476067
H	3.205564	-2.235516	3.493234
H	1.574311	-1.689195	3.115214
H	1.035727	-4.055465	2.166865
H	2.674763	-4.560364	2.568386
H	2.076078	-4.727218	0.910890
H	0.237149	1.381258	0.570149
H	-0.447770	4.322785	-2.444463
H	-3.103879	4.560906	-3.046735
H	-4.103376	4.692787	-1.601853
H	-2.752246	5.794069	-1.852276
H	2.129752	3.092035	-0.560631
H	1.697337	3.339492	-2.248667
H	3.058853	-1.380922	-3.102535
H	1.537423	-0.805301	-3.700661
H	-3.679088	3.071891	0.070228
H	1.767295	1.711453	-1.577410

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	1.396611
O2	C14	1.358288
O2	C9	1.418453
N3	C8	1.451204
N3	H28	1.009514
N3	C13	1.341061
N4	C12	1.323270
N4	C13	1.338438
N5	C12	1.314095
N5	C22	1.347663
N6	C22	1.328210
N6	C13	1.333265
N7	H45	1.004874
N7	H46	1.005205
N7	C22	1.333462
C8	C9	1.526805
C8	H25	1.091001
C8	C11	1.519937
C9	H27	1.091950
C9	H26	1.091022
C10	C15	1.516961
C10	C16	1.518290
C10	C12	1.516423
C11	H30	1.091382
C11	H29	1.089503
C11	H31	1.089831
C14	C18	1.387744
C14	C17	1.396584
C15	H34	1.087391
C15	H33	1.090281
C15	H32	1.090864
C16	H35	1.087849
C16	H36	1.090553
C16	H37	1.090725
C17	C19	1.385580
C17	H47	1.084098
C18	C20	1.396778
C18	H38	1.082487
C19	C21	1.396502
C19	C23	1.499977
C20	C24	1.500565
C20	C21	1.387476
C21	H39	1.084416
C23	H41	1.089161
C23	H42	1.091186
C23	H40	1.091021
C24	H48	1.091039
C24	H43	1.091454
C24	H44	1.089150

Solvation input


CPCM Dielectric	-0.03694353Eh
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	-1111.28296007	Eh
Nuclear Repulsion	2173.23020621	Eh
Electronic Energy	-3284.51316628	Eh
One Electron Energy	-5833.37671546	Eh
Two Electron Energy	2548.86354918	Eh
Potential Energy	-2217.72277849	Eh
Kinetic Energy	1106.43981841	Eh
Virial Ratio	2.00437723
Dispersion correction	-0.024985563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.81160	10.89170	-0.91990
y	8.77939	-8.67298	0.10642
z	2.93197	-3.28756	-0.35558
μ [Debye]			2.52135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28296007	Eh
Final Single Point Energy	-1111.30794564
CPCM Dielectric	-0.03694353	Eh
Nuclear Repulsion	2173.23020621	Eh
Dispersion correction	-0.024985563	Eh

Report data

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