triaziflam_CONF167_gas

Title:	triaziflam_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371410
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_CONF167_gas
F	1.892125	-2.001781	3.000916
O	-1.945335	1.186921	-0.406939
N	-1.246857	-1.576071	-0.477443
N	0.620221	-2.088450	0.755748
N	2.441744	-3.109478	-0.329013
N	0.512311	-2.524162	-1.572443
N	2.307376	-3.516511	-2.572985
C	-1.914226	-0.939767	0.636611
C	-1.519207	0.525238	0.760436
C	2.599613	-2.693943	2.032295
C	-3.419092	-1.134218	0.510926
C	1.825327	-2.615442	0.730092
C	-0.001293	-2.073775	-0.430906
C	-1.704496	2.505874	-0.548616
C	2.704313	-4.146004	2.473242
C	3.963810	-2.039637	1.888975
C	-1.026716	3.281031	0.381422
C	-2.187694	3.089482	-1.720113
C	-0.830242	4.642233	0.144738
C	-1.996167	4.436554	-1.965902
C	-1.314736	5.207260	-1.022876
C	1.732267	-3.031917	-1.461517
C	-0.116486	5.475720	1.169740
C	-2.488487	5.057479	-3.241044
H	-1.564126	-1.429459	1.546361
H	-1.989107	0.958907	1.653078
H	-0.432778	0.597386	0.886210
H	-1.637680	-1.467420	-1.398854
H	-3.813839	-0.689990	-0.403227
H	-3.935888	-0.668248	1.349781
H	-3.668404	-2.194663	0.510852
H	1.714796	-4.583565	2.608394
H	3.240947	-4.215912	3.419933
H	3.238469	-4.732291	1.728023
H	3.866897	-0.990569	1.608096
H	4.548608	-2.542692	1.122527
H	4.506475	-2.091972	2.833256
H	-2.715791	2.469331	-2.434495
H	-1.164340	6.265049	-1.207199
H	0.133694	6.461912	0.781583
H	-0.734076	5.620338	2.058002
H	0.810532	5.002806	1.495218
H	-2.887383	6.057618	-3.071802
H	-3.273437	4.460129	-3.703116
H	3.253258	-3.845292	-2.537687
H	1.843023	-3.422048	-3.456088
H	-0.643399	2.849869	1.297529
H	-1.678945	5.151285	-3.967448

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	1.384866
O2	C14	1.348226
O2	C9	1.407897
N3	H28	1.006750
N3	C8	1.446161
N3	C13	1.342127
N4	C13	1.339643
N4	C12	1.315545
N5	C12	1.321266
N5	C22	1.338633
N6	C13	1.330317
N6	C22	1.326051
N7	H45	1.002016
N7	C22	1.341992
N7	H46	1.002207
C8	C11	1.522573
C8	C9	1.522371
C8	H25	1.090877
C9	H26	1.098037
C9	H27	1.096062
C10	C12	1.517041
C10	C15	1.521143
C10	C16	1.519767
C11	H30	1.089901
C11	H29	1.090339
C11	H31	1.089358
C14	C18	1.395164
C14	C17	1.387525
C15	H33	1.090453
C15	H34	1.088304
C15	H32	1.090353
C16	H36	1.087426
C16	H35	1.090334
C16	H37	1.090363
C17	H47	1.082629
C17	C19	1.395526
C18	C20	1.382642
C18	H38	1.083428
C19	C21	1.384671
C19	C23	1.501592
C20	C24	1.501304
C20	C21	1.395577
C21	H39	1.084210
C23	H42	1.090388
C23	H40	1.088958
C23	H41	1.091486
C24	H48	1.091705
C24	H43	1.089972
C24	H44	1.089258

Total SCF energy

	Value	Units
Total Energy	-1111.26480181	Eh
Nuclear Repulsion	2057.32381829	Eh
Electronic Energy	-3168.58862010	Eh
One Electron Energy	-5601.01558868	Eh
Two Electron Energy	2432.42696857	Eh
Potential Energy	-2217.77539409	Eh
Kinetic Energy	1106.51059227	Eh
Virial Ratio	2.00429658
Dispersion correction	-0.020108694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44752	4.64344	0.19591
y	13.93197	-14.12936	-0.19739
z	-0.16271	-0.55665	-0.71937
μ [Debye]			1.96037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26480181	Eh
Final Single Point Energy	-1111.28491051
Nuclear Repulsion	2057.32381829	Eh
Dispersion correction	-0.020108694	Eh

Report data

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