triaziflam_CONF211_gas

Title:	triaziflam_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371398
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_CONF211_gas
F	3.786473	-4.325878	1.179996
O	-1.866998	1.594965	0.113467
N	-0.882190	-1.054720	0.018961
N	0.953461	-2.202432	0.817112
N	2.125278	-3.613647	-0.659280
N	0.236447	-2.400629	-1.429279
N	1.417408	-3.771940	-2.820711
C	-1.155386	-0.358510	1.253537
C	-0.946303	1.137812	1.075404
C	2.853749	-3.418577	1.651905
C	-2.545984	-0.697921	1.779007
C	1.916639	-3.060737	0.512352
C	0.134331	-1.906667	-0.196036
C	-1.814409	2.880091	-0.296220
C	3.599331	-2.180225	2.125043
C	2.078443	-4.082805	2.779191
C	-2.716300	3.235907	-1.300175
C	-0.940074	3.826059	0.216292
C	-2.742243	4.525644	-1.795474
C	-0.959766	5.133051	-0.274781
C	-1.856067	5.470452	-1.273150
C	1.245908	-3.240366	-1.602434
C	-3.691582	4.907957	-2.893303
C	-0.014562	6.150493	0.295832
H	-0.410902	-0.697414	1.974516
H	-1.094696	1.650516	2.034756
H	0.084147	1.323223	0.749295
H	-1.446492	-0.839997	-0.787142
H	-2.627506	-1.768102	1.964381
H	-3.326460	-0.415215	1.072922
H	-2.744303	-0.176917	2.716684
H	4.178908	-1.739642	1.313343
H	4.285073	-2.439698	2.932270
H	2.900612	-1.430728	2.491153
H	1.322792	-3.405878	3.172484
H	2.754179	-4.358505	3.589470
H	1.578365	-4.986309	2.429547
H	-0.235353	3.574182	0.998516
H	-1.871680	6.484577	-1.656278
H	-3.157265	5.091107	-3.827175
H	-4.425622	4.126259	-3.083643
H	-4.235385	5.821263	-2.649577
H	-0.229711	6.343160	1.348336
H	-0.081384	7.100714	-0.232017
H	2.175392	-4.408718	-2.977720
H	0.796608	-3.529030	-3.568817
H	-3.393307	2.483922	-1.687322
H	1.020382	5.810775	0.235519

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	1.384149
O2	C14	1.349873
O2	C9	1.407832
N3	C8	1.443441
N3	H28	1.007147
N3	C13	1.343634
N4	C12	1.325624
N4	C13	1.336009
N5	C12	1.312235
N5	C22	1.342449
N6	C13	1.332409
N6	C22	1.324444
N7	H45	1.002336
N7	C22	1.340217
N7	H46	1.002028
C8	C11	1.524822
C8	H25	1.090377
C8	C9	1.521324
C9	H26	1.097835
C9	H27	1.096609
C10	C12	1.518159
C10	C16	1.520879
C10	C15	1.520943
C11	H31	1.090878
C11	H29	1.089172
C11	H30	1.089780
C14	C17	1.395686
C14	C18	1.386357
C15	H32	1.090358
C15	H33	1.090497
C15	H34	1.088113
C16	H36	1.090496
C16	H35	1.088080
C16	H37	1.090252
C17	C19	1.381816
C17	H47	1.083376
C18	C20	1.396341
C18	H38	1.082566
C19	C23	1.500879
C19	C21	1.396708
C20	C21	1.383451
C20	C24	1.501399
C21	H39	1.084196
C23	H40	1.091401
C23	H42	1.090528
C23	H41	1.089080
C24	H43	1.091409
C24	H44	1.089041
C24	H48	1.090942

Total SCF energy

	Value	Units
Total Energy	-1111.26396129	Eh
Nuclear Repulsion	2027.30523497	Eh
Electronic Energy	-3138.56919627	Eh
One Electron Energy	-5540.62181419	Eh
Two Electron Energy	2402.05261792	Eh
Potential Energy	-2217.76145704	Eh
Kinetic Energy	1106.49749575	Eh
Virial Ratio	2.00430771
Dispersion correction	-0.020038368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99867	10.35507	-0.64360
y	22.33042	-21.51419	0.81623
z	6.87767	-6.97086	-0.09319
μ [Debye]			2.65266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26396129	Eh
Final Single Point Energy	-1111.28399966
Nuclear Repulsion	2027.30523497	Eh
Dispersion correction	-0.020038368	Eh

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