triaziflam_CONF127_gas

Title:	triaziflam_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371424
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_CONF127_gas
F	4.090082	-2.050763	0.028495
O	-2.996603	1.537824	-0.059082
N	-1.700782	-1.881803	-0.430771
N	0.557702	-1.675892	-0.031677
N	2.016240	-3.295854	-0.916800
N	-0.317849	-3.454129	-1.321783
N	1.144731	-4.982604	-2.179700
C	-2.069339	-0.696541	0.308914
C	-2.677402	0.313527	-0.670053
C	2.899680	-1.503812	0.473556
C	-3.017468	-1.032377	1.451639
C	1.753831	-2.212125	-0.224725
C	-0.448552	-2.344582	-0.597427
C	-2.037129	2.475333	0.125760
C	2.909357	-0.021984	0.141571
C	2.794124	-1.751750	1.971442
C	-2.455560	3.631778	0.781277
C	-0.719736	2.363072	-0.303734
C	-1.576415	4.678807	0.997962
C	0.169880	3.418066	-0.102142
C	-0.264037	4.564331	0.544645
C	0.931808	-3.877394	-1.453250
C	-2.028667	5.930408	1.692601
C	1.593685	3.303200	-0.565262
H	-1.146119	-0.287498	0.719834
H	-2.012364	0.446121	-1.529847
H	-3.623381	-0.076220	-1.057477
H	-2.426032	-2.448459	-0.839896
H	-3.937460	-1.493896	1.084447
H	-3.295728	-0.136845	2.005029
H	-2.546019	-1.727211	2.145602
H	3.019697	0.137710	-0.931505
H	3.741969	0.469965	0.645521
H	1.982885	0.448201	0.463161
H	2.822361	-2.819283	2.191804
H	1.861720	-1.346255	2.359718
H	3.623619	-1.273645	2.493442
H	-0.356069	1.469789	-0.795817
H	0.429010	5.383694	0.701687
H	-2.051771	6.776084	1.003247
H	-3.027581	5.821103	2.112262
H	-1.354100	6.197677	2.506700
H	2.256656	3.033863	0.258848
H	1.955125	4.245717	-0.975502
H	2.079724	-5.325612	-2.293689
H	0.375358	-5.463449	-2.605181
H	-3.484909	3.701560	1.111327
H	1.708362	2.540948	-1.334721

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	1.383579
O2	C14	1.354134
O2	C9	1.405019
N3	C8	1.444927
N3	C13	1.345369
N3	H28	1.007209
N4	C12	1.324967
N4	C13	1.334079
N5	C12	1.312362
N5	C22	1.342371
N6	C13	1.331491
N6	C22	1.325926
N7	H45	1.002427
N7	C22	1.339610
N7	H46	1.002088
C8	C11	1.522352
C8	H25	1.090186
C8	C9	1.532434
C9	H26	1.095035
C9	H27	1.094018
C10	C12	1.517324
C10	C16	1.521932
C10	C15	1.518592
C11	H31	1.089331
C11	H30	1.088874
C11	H29	1.092801
C14	C18	1.390177
C14	C17	1.393611
C15	H33	1.090515
C15	H34	1.087587
C15	H32	1.090490
C16	H36	1.088376
C16	H35	1.090405
C16	H37	1.090473
C17	C19	1.384239
C17	H47	1.083218
C18	H38	1.082753
C18	C20	1.394657
C19	C21	1.393175
C19	C23	1.501186
C20	C21	1.385836
C20	C24	1.501631
C21	H39	1.084588
C23	H40	1.091289
C23	H42	1.090518
C23	H41	1.088987
C24	H48	1.089149
C24	H44	1.089621
C24	H43	1.091435

Total SCF energy

	Value	Units
Total Energy	-1111.26039843	Eh
Nuclear Repulsion	2111.86014971	Eh
Electronic Energy	-3223.12054815	Eh
One Electron Energy	-5709.64398733	Eh
Two Electron Energy	2486.52343918	Eh
Potential Energy	-2217.76359807	Eh
Kinetic Energy	1106.50319964	Eh
Virial Ratio	2.00429931
Dispersion correction	-0.023065581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.96660	6.17269	-0.79391
y	19.18163	-19.52825	-0.34662
z	9.08224	-9.21637	-0.13413
μ [Debye]			2.22814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26039843	Eh
Final Single Point Energy	-1111.28346401
Nuclear Repulsion	2111.86014971	Eh
Dispersion correction	-0.023065581	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License