triaziflam_CONF182_gas

Title:	triaziflam_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371406
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_gas
F	1.643813	-3.347453	3.133778
O	-1.666272	1.657950	-0.366892
N	0.028376	-0.591973	-0.314987
N	1.117943	-2.229022	0.867286
N	2.596920	-3.655583	-0.278709
N	1.436268	-1.966227	-1.467461
N	2.868574	-3.389075	-2.531460
C	-0.758526	-0.182683	0.828768
C	-0.946734	1.322257	0.797540
C	2.307613	-3.965118	2.087006
C	-2.074511	-0.947446	0.921502
C	1.979654	-3.219878	0.806208
C	0.882608	-1.626598	-0.306218
C	-1.941051	2.956086	-0.619773
C	1.806971	-5.397771	1.988719
C	3.799353	-3.898773	2.371572
C	-1.542140	4.008167	0.189763
C	-2.676879	3.208225	-1.779141
C	-1.872728	5.319948	-0.157503
C	-3.011657	4.502043	-2.130504
C	-2.601113	5.554858	-1.309476
C	2.282138	-2.985311	-1.393515
C	-1.429857	6.450991	0.724686
C	-3.808831	4.783310	-3.370943
H	-0.167154	-0.405879	1.718343
H	-1.490398	1.638679	1.696413
H	0.033415	1.814342	0.804478
H	-0.209078	-0.220306	-1.220586
H	-1.875064	-2.014536	1.011094
H	-2.698988	-0.784026	0.043932
H	-2.641327	-0.640914	1.801892
H	0.729419	-5.423906	1.822090
H	2.022423	-5.939030	2.910682
H	2.292266	-5.913168	1.162075
H	4.131703	-2.865115	2.473002
H	4.362797	-4.359146	1.562894
H	4.029498	-4.423599	3.299549
H	-2.982636	2.372923	-2.397473
H	-2.858150	6.572864	-1.580004
H	-1.763680	7.413563	0.340145
H	-1.825830	6.344616	1.735882
H	-0.342429	6.487933	0.806339
H	-3.278893	5.467791	-4.034736
H	-4.765616	5.247887	-3.127318
H	3.553717	-4.119568	-2.502335
H	2.707018	-2.883324	-3.381383
H	-0.973141	3.837642	1.094733
H	-4.017569	3.873499	-3.931880

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	1.384873
O2	C14	1.350781
O2	C9	1.409371
N3	C13	1.341730
N3	H28	1.007289
N3	C8	1.447380
N4	C13	1.339929
N4	C12	1.314562
N5	C12	1.322082
N5	C22	1.338337
N6	C13	1.330553
N6	C22	1.326460
N7	H45	1.001943
N7	H46	1.002125
N7	C22	1.342331
C8	C11	1.524886
C8	C9	1.516984
C8	H25	1.091275
C9	H26	1.097117
C9	H27	1.096762
C10	C16	1.520088
C10	C15	1.520788
C10	C12	1.517690
C11	H29	1.089260
C11	H31	1.091022
C11	H30	1.089407
C14	C18	1.396120
C14	C17	1.386129
C15	H32	1.090673
C15	H33	1.090595
C15	H34	1.088341
C16	H37	1.090665
C16	H36	1.087829
C16	H35	1.090501
C17	C19	1.396657
C17	H47	1.082501
C18	H38	1.083306
C18	C20	1.381846
C19	C21	1.383029
C19	C23	1.501216
C20	C21	1.396801
C20	C24	1.501095
C21	H39	1.084246
C23	H42	1.091115
C23	H40	1.088969
C23	H41	1.091159
C24	H48	1.089026
C24	H43	1.090857
C24	H44	1.091156

Total SCF energy

	Value	Units
Total Energy	-1111.26507794	Eh
Nuclear Repulsion	2013.11895365	Eh
Electronic Energy	-3124.38403159	Eh
One Electron Energy	-5512.45650005	Eh
Two Electron Energy	2388.07246846	Eh
Potential Energy	-2217.76639168	Eh
Kinetic Energy	1106.50131374	Eh
Virial Ratio	2.00430525
Dispersion correction	-0.019862814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63472	8.90032	0.26561
y	13.51149	-13.28743	0.22406
z	-0.91240	0.15597	-0.75642
μ [Debye]			2.11584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26507794	Eh
Final Single Point Energy	-1111.28494075
Nuclear Repulsion	2013.11895365	Eh
Dispersion correction	-0.019862814	Eh

Report data

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