triaziflam_CONF200_gas

Title:	triaziflam_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371400
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_CONF200_gas
F	3.915033	-4.038974	1.187792
O	-1.870198	1.519228	0.056180
N	-1.007989	-1.185615	-0.007304
N	0.904384	-2.187806	0.797227
N	2.180499	-3.522274	-0.663069
N	0.210066	-2.456042	-1.448288
N	1.487777	-3.753049	-2.824326
C	-1.291322	-0.466526	1.212017
C	-1.000581	1.017751	1.042485
C	2.871016	-3.263524	1.657210
C	-2.716910	-0.734849	1.678980
C	1.928475	-2.975503	0.503022
C	0.068752	-1.961257	-0.219648
C	-1.779775	2.813879	-0.314132
C	3.456665	-1.971047	2.202176
C	2.140580	-4.057419	2.729837
C	-2.675338	3.225542	-1.302721
C	-0.876582	3.718835	0.221527
C	-2.670009	4.530233	-1.756472
C	-0.862062	5.040446	-0.230369
C	-1.755074	5.433736	-1.210806
C	1.278507	-3.222046	-1.611689
C	-3.629144	4.978450	-2.820322
C	0.122384	6.011148	0.355291
H	-0.594628	-0.838931	1.963409
H	-1.149461	1.537827	1.997928
H	0.047301	1.150283	0.746942
H	-1.569985	-0.991318	-0.820225
H	-2.860242	-1.799191	1.860107
H	-3.453908	-0.413191	0.943311
H	-2.925611	-0.203228	2.608240
H	4.015374	-1.440584	1.430545
H	4.135831	-2.185451	3.027903
H	2.666924	-1.315739	2.562651
H	1.762595	-4.997731	2.327483
H	1.297655	-3.488869	3.117100
H	2.815333	-4.286129	3.555401
H	-0.173533	3.423147	0.989925
H	-1.744825	6.459545	-1.561695
H	-4.282188	4.168377	-3.141471
H	-4.262496	5.792513	-2.464916
H	-3.098958	5.344333	-3.700833
H	-0.010190	6.109430	1.433874
H	0.015085	7.003000	-0.081175
H	2.295682	-4.325673	-2.979465
H	0.857409	-3.552628	-3.577095
H	-3.374768	2.504819	-1.708808
H	1.149886	5.685689	0.185395

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	1.382623
O2	C14	1.349603
O2	C9	1.407306
N3	C8	1.443645
N3	H28	1.007190
N3	C13	1.343905
N4	C12	1.325061
N4	C13	1.335530
N5	C12	1.312343
N5	C22	1.342984
N6	C13	1.332043
N6	C22	1.324775
N7	H45	1.002336
N7	C22	1.340241
N7	H46	1.002095
C8	C11	1.523927
C8	H25	1.090256
C8	C9	1.521956
C9	H26	1.097960
C9	H27	1.096799
C10	C12	1.517725
C10	C16	1.521294
C10	C15	1.520023
C11	H31	1.090734
C11	H29	1.089117
C11	H30	1.089880
C14	C18	1.386230
C14	C17	1.395997
C15	H32	1.090395
C15	H33	1.090441
C15	H34	1.087686
C16	H37	1.090484
C16	H36	1.088000
C16	H35	1.090389
C17	C19	1.381353
C17	H47	1.083305
C18	C20	1.396809
C18	H38	1.082656
C19	C23	1.500871
C19	C21	1.396845
C20	C21	1.383259
C20	C24	1.501464
C21	H39	1.084210
C23	H42	1.090994
C23	H41	1.090938
C23	H40	1.088954
C24	H43	1.091135
C24	H48	1.091123
C24	H44	1.088938

Total SCF energy

	Value	Units
Total Energy	-1111.26398754	Eh
Nuclear Repulsion	2033.00468394	Eh
Electronic Energy	-3144.26867147	Eh
One Electron Energy	-5552.02191690	Eh
Two Electron Energy	2407.75324543	Eh
Potential Energy	-2217.77137026	Eh
Kinetic Energy	1106.50738273	Eh
Virial Ratio	2.00429876
Dispersion correction	-0.020125728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.55759	10.85860	-0.69898
y	21.76427	-21.05359	0.71068
z	7.06367	-7.14788	-0.08421
μ [Debye]			2.54273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26398754	Eh
Final Single Point Energy	-1111.28411326
Nuclear Repulsion	2033.00468394	Eh
Dispersion correction	-0.020125728	Eh

Report data

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