triaziflam_CONF259_gas

Title:	triaziflam_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371389
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_CONF259_gas
F	3.783313	-2.668318	0.793454
O	-1.161562	0.847496	0.497821
N	-1.895998	-1.780793	-0.058999
N	0.302161	-1.994934	0.601414
N	1.905145	-2.647331	-0.992089
N	-0.369814	-2.413545	-1.625294
N	1.222160	-3.073673	-3.124923
C	-2.319315	-1.116006	1.149151
C	-2.408538	0.393007	0.946045
C	2.594242	-2.163187	1.290484
C	-3.659980	-1.664958	1.616049
C	1.531973	-2.292895	0.216278
C	-0.612506	-2.060386	-0.365594
C	-1.024821	2.129389	0.101211
C	2.800895	-0.688592	1.605194
C	2.221068	-2.967393	2.524892
C	-2.014842	3.092965	0.215547
C	0.212473	2.461176	-0.453847
C	-1.774795	4.395577	-0.227572
C	0.461339	3.747646	-0.891418
C	-0.544238	4.710594	-0.775212
C	0.900040	-2.700411	-1.878068
C	-2.856290	5.429234	-0.101282
C	1.793452	4.116047	-1.476755
H	-1.560945	-1.320782	1.905078
H	-3.196782	0.621181	0.213792
H	-2.692645	0.874681	1.891182
H	-2.520838	-1.770634	-0.849717
H	-3.589529	-2.734625	1.805878
H	-4.442454	-1.507607	0.869794
H	-3.983180	-1.179790	2.537559
H	3.131793	-0.147854	0.717474
H	3.559097	-0.566985	2.379867
H	1.872434	-0.237475	1.951376
H	2.999900	-2.874713	3.282400
H	2.104732	-4.023830	2.282422
H	1.283493	-2.610110	2.943652
H	0.969847	1.690835	-0.537387
H	-0.356586	5.721362	-1.119781
H	-3.748552	5.140732	-0.659295
H	-3.156482	5.564292	0.939112
H	-2.531475	6.397911	-0.478075
H	2.338222	4.793913	-0.817322
H	1.679772	4.622421	-2.435910
H	2.181850	-3.255330	-3.350045
H	0.522968	-3.087983	-3.842484
H	-2.979259	2.859263	0.648950
H	2.419523	3.239542	-1.636322

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	1.384228
O2	C14	1.348795
O2	C9	1.400862
N3	C13	1.348897
N3	H28	1.007851
N3	C8	1.442486
N4	C12	1.322705
N4	C13	1.332668
N5	C12	1.313405
N5	C22	1.340900
N6	C13	1.330588
N6	C22	1.326166
N7	H45	1.002339
N7	C22	1.340796
N7	H46	1.001982
C8	C9	1.525232
C8	H25	1.090176
C8	C11	1.522079
C9	H26	1.099812
C9	H27	1.098185
C10	C15	1.521900
C10	C12	1.516298
C10	C16	1.519792
C11	H29	1.088662
C11	H31	1.090425
C11	H30	1.092667
C14	C18	1.396090
C14	C17	1.386251
C15	H32	1.090843
C15	H33	1.090769
C15	H34	1.088755
C16	H35	1.090407
C16	H37	1.087225
C16	H36	1.090131
C17	H47	1.082846
C17	C19	1.396701
C18	H38	1.083522
C18	C20	1.381451
C19	C23	1.501342
C19	C21	1.383263
C20	C24	1.500954
C20	C21	1.397125
C21	H39	1.084248
C23	H41	1.091227
C23	H42	1.088950
C23	H40	1.091212
C24	H43	1.091388
C24	H48	1.088893
C24	H44	1.090558

Total SCF energy

	Value	Units
Total Energy	-1111.26081983	Eh
Nuclear Repulsion	2122.33896164	Eh
Electronic Energy	-3233.59978147	Eh
One Electron Energy	-5731.05270093	Eh
Two Electron Energy	2497.45291946	Eh
Potential Energy	-2217.77618798	Eh
Kinetic Energy	1106.51536815	Eh
Virial Ratio	2.00428865
Dispersion correction	-0.021720695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.83039	11.36058	-1.46981
y	18.24832	-17.74265	0.50567
z	7.29341	-7.48371	-0.19029
μ [Debye]			3.98038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26081983	Eh
Final Single Point Energy	-1111.28254052
Nuclear Repulsion	2122.33896164	Eh
Dispersion correction	-0.021720695	Eh

Report data

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