triaziflam_CONF261_gas

Title:	triaziflam_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371387
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_CONF261_gas
F	3.786881	-2.630050	0.773895
O	-1.163020	0.851123	0.499012
N	-1.903546	-1.781008	-0.041216
N	0.300974	-1.978597	0.603272
N	1.893695	-2.641872	-0.996112
N	-0.388128	-2.428850	-1.612119
N	1.192921	-3.104617	-3.115907
C	-2.320509	-1.107510	1.164234
C	-2.409948	0.400140	0.951332
C	2.601203	-2.118193	1.271838
C	-3.658495	-1.652953	1.641741
C	1.529119	-2.274165	0.210972
C	-0.621659	-2.060267	-0.355135
C	-1.022538	2.132553	0.101814
C	2.805580	-0.636642	1.552780
C	2.243037	-2.897077	2.526418
C	-2.011642	3.097898	0.209397
C	0.218727	2.461510	-0.446368
C	-1.766378	4.399741	-0.233506
C	0.472742	3.747184	-0.883267
C	-0.531913	4.711992	-0.773907
C	0.881035	-2.712259	-1.872140
C	-2.846188	5.435966	-0.114115
C	1.809230	4.112877	-1.460233
H	-1.558551	-1.307342	1.917595
H	-3.198816	0.623860	0.218346
H	-2.692531	0.888387	1.893583
H	-2.536335	-1.785815	-0.825620
H	-3.588780	-2.722335	1.832950
H	-4.446410	-1.495333	0.901792
H	-3.972927	-1.165891	2.564803
H	3.126092	-0.114689	0.650414
H	3.570515	-0.495153	2.317028
H	1.879022	-0.181628	1.897677
H	3.029253	-2.785709	3.273905
H	2.127539	-3.958919	2.307607
H	1.308396	-2.534051	2.947395
H	0.975030	1.689518	-0.524500
H	-0.340294	5.722130	-1.117929
H	-3.146956	5.577502	0.925294
H	-2.519210	6.401926	-0.496038
H	-3.738584	5.146063	-0.671181
H	1.702943	4.614417	-2.422795
H	2.436646	3.235600	-1.610695
H	2.153196	-3.271703	-3.350081
H	0.488644	-3.120215	-3.828504
H	-2.979174	2.866197	0.636864
H	2.348916	4.794043	-0.799970

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	1.384116
O2	C14	1.348912
O2	C9	1.401003
N3	C13	1.348987
N3	H28	1.007837
N3	C8	1.442417
N4	C12	1.322724
N4	C13	1.332841
N5	C12	1.313460
N5	C22	1.340843
N6	C13	1.330563
N6	C22	1.326162
N7	H45	1.002439
N7	C22	1.340960
N7	H46	1.002020
C8	C9	1.525233
C8	H25	1.089984
C8	C11	1.521751
C9	H26	1.099833
C9	H27	1.098215
C10	C15	1.521740
C10	C12	1.516288
C10	C16	1.519511
C11	H29	1.088577
C11	H31	1.090018
C11	H30	1.092327
C14	C18	1.396229
C14	C17	1.386287
C15	H32	1.090609
C15	H33	1.090514
C15	H34	1.088348
C16	H35	1.090539
C16	H37	1.087457
C16	H36	1.090287
C17	H47	1.082835
C17	C19	1.396822
C18	H38	1.083545
C18	C20	1.381435
C19	C23	1.501335
C19	C21	1.383271
C20	C24	1.500940
C20	C21	1.397192
C21	H39	1.084181
C23	H40	1.091268
C23	H41	1.088971
C23	H42	1.091209
C24	H48	1.091419
C24	H44	1.088992
C24	H43	1.090580

Total SCF energy

	Value	Units
Total Energy	-1111.26080427	Eh
Nuclear Repulsion	2123.51256739	Eh
Electronic Energy	-3234.77337167	Eh
One Electron Energy	-5733.39808131	Eh
Two Electron Energy	2498.62470965	Eh
Potential Energy	-2217.77682262	Eh
Kinetic Energy	1106.51601835	Eh
Virial Ratio	2.00428804
Dispersion correction	-0.021784077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72383	11.24867	-1.47517
y	18.37358	-17.86041	0.51317
z	7.29909	-7.48245	-0.18336
μ [Debye]			3.99724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26080427	Eh
Final Single Point Energy	-1111.28258835
Nuclear Repulsion	2123.51256739	Eh
Dispersion correction	-0.021784077	Eh

Report data

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