triaziflam_CONF182_water

Title:	triaziflam_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371248
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_CONF182_water
F	1.780496	-3.299143	3.157938
O	-1.662430	1.671608	-0.384989
N	0.062056	-0.590336	-0.293163
N	1.170665	-2.226682	0.891569
N	2.626132	-3.661300	-0.276966
N	1.433511	-1.985439	-1.452592
N	2.850270	-3.409903	-2.536483
C	-0.747037	-0.163728	0.832468
C	-0.939135	1.340480	0.788736
C	2.366853	-3.976684	2.086926
C	-2.065890	-0.923615	0.908596
C	2.030390	-3.222298	0.815681
C	0.904523	-1.631522	-0.281877
C	-1.947785	2.972180	-0.633120
C	1.758888	-5.368189	2.039476
C	3.864723	-4.011662	2.328357
C	-1.571852	4.020622	0.193639
C	-2.668742	3.224159	-1.803404
C	-1.916352	5.332082	-0.147058
C	-3.015748	4.519457	-2.147804
C	-2.631962	5.570339	-1.309437
C	2.289248	-3.000565	-1.396375
C	-1.503767	6.459794	0.752464
C	-3.796364	4.802462	-3.397318
H	-0.178327	-0.357793	1.741281
H	-1.487508	1.654761	1.682819
H	0.033976	1.842063	0.795951
H	-0.197547	-0.248689	-1.206490
H	-1.883194	-1.991156	1.026316
H	-2.666069	-0.785307	0.009451
H	-2.653765	-0.590534	1.764566
H	0.680427	-5.323456	1.882455
H	1.950763	-5.895378	2.974719
H	2.195455	-5.950424	1.230845
H	4.289608	-3.007626	2.350738
H	4.366131	-4.572907	1.543772
H	4.079788	-4.499175	3.279448
H	-2.955377	2.394133	-2.439064
H	-2.899696	6.587599	-1.573107
H	-1.855531	7.419698	0.377118
H	-1.901597	6.329108	1.760020
H	-0.417997	6.516014	0.844685
H	-3.266392	5.503043	-4.044274
H	-4.761351	5.255733	-3.164533
H	3.557641	-4.123692	-2.520101
H	2.691246	-2.902095	-3.389304
H	-1.014254	3.848880	1.105605
H	-3.984789	3.895376	-3.969701

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	1.396404
O2	C14	1.354431
O2	C9	1.417897
N3	C13	1.339383
N3	H28	1.009100
N3	C8	1.450404
N4	C13	1.342394
N4	C12	1.317626
N5	C12	1.319662
N5	C22	1.342810
N6	C13	1.332539
N6	C22	1.328882
N7	H45	1.005056
N7	H46	1.005217
N7	C22	1.334972
C8	C11	1.524007
C8	C9	1.517055
C8	H25	1.089511
C9	H26	1.094929
C9	H27	1.094798
C10	C16	1.517606
C10	C15	1.519263
C10	C12	1.516037
C11	H29	1.089440
C11	H31	1.090516
C11	H30	1.089865
C14	C18	1.397439
C14	C17	1.387115
C15	H32	1.090750
C15	H33	1.090607
C15	H34	1.087875
C16	H37	1.090182
C16	H36	1.087189
C16	H35	1.090466
C17	C19	1.398099
C17	H47	1.082632
C18	H38	1.084051
C18	C20	1.384493
C19	C21	1.385637
C19	C23	1.500367
C20	C21	1.398036
C20	C24	1.500246
C21	H39	1.084445
C23	H42	1.091129
C23	H40	1.089054
C23	H41	1.091108
C24	H48	1.089005
C24	H43	1.090979
C24	H44	1.091258

Solvation input


CPCM Dielectric	-0.03514851Eh
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	-1111.28630802	Eh
Nuclear Repulsion	2008.36742356	Eh
Electronic Energy	-3119.65373157	Eh
One Electron Energy	-5504.07753360	Eh
Two Electron Energy	2384.42380202	Eh
Potential Energy	-2217.72817283	Eh
Kinetic Energy	1106.44186481	Eh
Virial Ratio	2.00437840
Dispersion correction	-0.019806680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.25017	9.65065	0.40048
y	13.31267	-13.08658	0.22609
z	-1.02250	0.09069	-0.93181
μ [Debye]			2.64123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28630802	Eh
Final Single Point Energy	-1111.3061147
CPCM Dielectric	-0.03514851	Eh
Nuclear Repulsion	2008.36742356	Eh
Dispersion correction	-0.019806680	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License