triaziflam_CONF125_gas

Title:	triaziflam_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371425
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_CONF125_gas
F	4.101956	-2.063628	-0.071851
O	-2.951297	1.532460	-0.084382
N	-1.696424	-1.910857	-0.383430
N	0.570402	-1.695508	-0.038730
N	2.009774	-3.326669	-0.935451
N	-0.331647	-3.489368	-1.289401
N	1.113444	-5.028015	-2.160100
C	-2.055030	-0.708493	0.333650
C	-2.594077	0.310006	-0.676806
C	2.924946	-1.520898	0.411533
C	-3.059899	-1.011430	1.435909
C	1.762037	-2.234574	-0.251384
C	-0.447381	-2.372219	-0.574153
C	-2.016841	2.486709	0.135593
C	2.917098	-0.038988	0.080755
C	2.869429	-1.770309	1.911924
C	-2.496417	3.656726	0.723134
C	-0.672166	2.379843	-0.197160
C	-1.649983	4.723334	0.966260
C	0.186625	3.456351	0.031158
C	-0.307207	4.615069	0.607720
C	0.914888	-3.914280	-1.442540
C	-2.164117	5.985186	1.595757
C	1.641201	3.348138	-0.326701
H	-1.138008	-0.324113	0.780740
H	-1.874080	0.443890	-1.491181
H	-3.513295	-0.078270	-1.125418
H	-2.428195	-2.475990	-0.782980
H	-3.977493	-1.445335	1.030912
H	-3.334320	-0.106291	1.974975
H	-2.640157	-1.718103	2.150825
H	2.988637	0.122999	-0.995298
H	3.764104	0.456700	0.556141
H	2.000205	0.426021	0.435128
H	2.922964	-2.837282	2.129889
H	1.942514	-1.380974	2.329046
H	3.706096	-1.278161	2.408857
H	-0.264965	1.476448	-0.634692
H	0.361521	5.450853	0.782294
H	-1.644766	6.199640	2.530952
H	-2.013434	6.844004	0.940012
H	-3.228592	5.921528	1.816537
H	1.804045	2.659761	-1.155373
H	2.229038	2.982648	0.517612
H	2.047161	-5.367250	-2.294475
H	0.336364	-5.510740	-2.569087
H	-3.547904	3.720436	0.975456
H	2.053405	4.315341	-0.612671

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	1.383318
O2	C14	1.353583
O2	C9	1.404623
N3	C8	1.445158
N3	C13	1.345117
N3	H28	1.007226
N4	C12	1.325069
N4	C13	1.334353
N5	C12	1.312247
N5	C22	1.342088
N6	C13	1.331539
N6	C22	1.325840
N7	H45	1.002479
N7	C22	1.339673
N7	H46	1.002071
C8	C11	1.522008
C8	H25	1.090214
C8	C9	1.532623
C9	H26	1.095229
C9	H27	1.094062
C10	C12	1.516954
C10	C16	1.521992
C10	C15	1.518398
C11	H31	1.089346
C11	H30	1.088658
C11	H29	1.092829
C14	C18	1.389351
C14	C17	1.394323
C15	H33	1.090467
C15	H34	1.087431
C15	H32	1.090526
C16	H36	1.088459
C16	H35	1.090324
C16	H37	1.090488
C17	H47	1.083213
C17	C19	1.383190
C18	H38	1.083222
C18	C20	1.395894
C19	C23	1.500957
C19	C21	1.394030
C20	C24	1.501854
C20	C21	1.385251
C21	H39	1.084531
C23	H41	1.090997
C23	H40	1.091011
C23	H42	1.088992
C24	H43	1.089531
C24	H48	1.089575
C24	H44	1.091787

Total SCF energy

	Value	Units
Total Energy	-1111.26053950	Eh
Nuclear Repulsion	2108.52846892	Eh
Electronic Energy	-3219.78900842	Eh
One Electron Energy	-5702.96488634	Eh
Two Electron Energy	2483.17587792	Eh
Potential Energy	-2217.76342525	Eh
Kinetic Energy	1106.50288575	Eh
Virial Ratio	2.00429972
Dispersion correction	-0.023006455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04207	6.24985	-0.79222
y	19.43616	-19.78933	-0.35316
z	9.33499	-9.43242	-0.09743
μ [Debye]			2.21855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2605395	Eh
Final Single Point Energy	-1111.28354596
Nuclear Repulsion	2108.52846892	Eh
Dispersion correction	-0.023006455	Eh

Report data

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