triaziflam_CONF199_gas

Title:	triaziflam_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371402
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_CONF199_gas
F	3.972608	-3.935079	1.166285
O	-1.876002	1.486925	0.047533
N	-1.031556	-1.224265	-0.030247
N	0.888514	-2.207057	0.782136
N	2.213711	-3.481836	-0.687446
N	0.233992	-2.438153	-1.478952
N	1.551772	-3.686733	-2.861437
C	-1.333548	-0.515941	1.191390
C	-1.028228	0.968640	1.044411
C	2.863714	-3.263625	1.649057
C	-2.771097	-0.776660	1.624829
C	1.934296	-2.965223	0.486312
C	0.064381	-1.973405	-0.242449
C	-1.780465	2.788252	-0.297940
C	3.343157	-1.976304	2.299615
C	2.156791	-4.178593	2.638033
C	-2.666892	3.218911	-1.286644
C	-0.880419	3.681755	0.261622
C	-2.655207	4.531378	-1.717529
C	-0.859504	5.011024	-0.167215
C	-1.743116	5.423138	-1.148538
C	1.318505	-3.181361	-1.642104
C	-3.605725	5.001358	-2.779976
C	0.121107	5.970029	0.443904
H	-0.655807	-0.902020	1.953010
H	-1.191620	1.479088	2.002591
H	0.026007	1.096828	0.770453
H	-1.577724	-1.015702	-0.850220
H	-2.993031	-0.257850	2.557907
H	-2.929716	-1.841827	1.785472
H	-3.489289	-0.434658	0.880013
H	3.882373	-1.355033	1.583933
H	4.014395	-2.201911	3.128615
H	2.500767	-1.403279	2.680029
H	2.816760	-4.413992	3.473648
H	1.865485	-5.113980	2.159480
H	1.260235	-3.700795	3.028184
H	-0.184155	3.371198	1.030438
H	-1.727528	6.454780	-1.481894
H	-3.068629	5.400893	-3.641485
H	-4.244811	4.194256	-3.134949
H	-4.253442	5.796518	-2.407862
H	0.027297	6.966507	0.014883
H	1.149341	5.639677	0.288423
H	2.383266	-4.223047	-3.022135
H	0.937411	-3.466753	-3.621993
H	-3.364267	2.506830	-1.711198
H	-0.029178	6.059431	1.521007

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	1.383317
O2	C14	1.349789
O2	C9	1.407518
N3	C8	1.444063
N3	H28	1.007052
N3	C13	1.344365
N4	C12	1.325137
N4	C13	1.335501
N5	C12	1.312505
N5	C22	1.342777
N6	C13	1.331803
N6	C22	1.324819
N7	H45	1.002416
N7	C22	1.340368
N7	H46	1.002136
C8	C11	1.523939
C8	H25	1.090163
C8	C9	1.522762
C9	H26	1.097890
C9	H27	1.096766
C10	C12	1.518169
C10	C16	1.521506
C10	C15	1.519963
C11	H29	1.090437
C11	H30	1.088828
C11	H31	1.089732
C14	C18	1.386196
C14	C17	1.395978
C15	H32	1.090382
C15	H33	1.090275
C15	H34	1.087517
C16	H35	1.090516
C16	H37	1.088265
C16	H36	1.090331
C17	C19	1.381437
C17	H47	1.083345
C18	C20	1.396887
C18	H38	1.082731
C19	C23	1.501053
C19	C21	1.396745
C20	C21	1.383330
C20	C24	1.501584
C21	H39	1.084276
C23	H40	1.091008
C23	H42	1.091002
C23	H41	1.088968
C24	H48	1.091205
C24	H44	1.091133
C24	H43	1.088957

Total SCF energy

	Value	Units
Total Energy	-1111.26388267	Eh
Nuclear Repulsion	2034.06992466	Eh
Electronic Energy	-3145.33380733	Eh
One Electron Energy	-5554.15199841	Eh
Two Electron Energy	2408.81819108	Eh
Potential Energy	-2217.76495176	Eh
Kinetic Energy	1106.50106909	Eh
Virial Ratio	2.00430439
Dispersion correction	-0.020147058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.99975	11.28157	-0.71817
y	21.17352	-20.49143	0.68209
z	7.30204	-7.37893	-0.07689
μ [Debye]			2.52514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26388267	Eh
Final Single Point Energy	-1111.28402973
Nuclear Repulsion	2034.06992466	Eh
Dispersion correction	-0.020147058	Eh

Report data

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