triaziflam_CONF84_gas

Title:	triaziflam_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371368
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_CONF84_gas
F	1.938290	-2.389217	2.698916
O	-2.362356	1.416755	1.391519
N	-1.615821	-1.082941	-0.101838
N	0.440150	-1.708432	0.701221
N	2.226864	-1.917489	-0.815788
N	0.091077	-1.262682	-1.601755
N	1.873727	-1.414415	-3.018099
C	-2.202781	-1.014356	1.220472
C	-1.813550	0.256663	1.975216
C	2.632196	-2.408237	1.500617
C	-3.711315	-1.168444	1.098276
C	1.689663	-1.980142	0.390566
C	-0.326240	-1.359435	-0.342617
C	-1.735088	2.069531	0.385414
C	3.106779	-3.831734	1.254659
C	3.789681	-1.429528	1.612970
C	-2.526097	2.985031	-0.309733
C	-0.401401	1.911363	0.035595
C	-1.998783	3.731434	-1.349059
C	0.136805	2.646235	-1.019646
C	-0.662228	3.550306	-1.701239
C	1.375263	-1.539536	-1.776247
C	-2.846172	4.731024	-2.081452
C	1.564109	2.421145	-1.426979
H	-1.803165	-1.847839	1.802854
H	-2.232854	0.205064	2.982438
H	-0.728474	0.309086	2.088512
H	-2.132009	-0.710191	-0.882307
H	-4.153286	-0.368045	0.503431
H	-4.180227	-1.138853	2.081392
H	-3.965155	-2.121220	0.634724
H	3.771640	-4.151571	2.057545
H	3.644679	-3.895981	0.311262
H	2.263389	-4.521619	1.214756
H	4.460072	-1.729700	2.418811
H	3.430089	-0.422564	1.827506
H	4.354243	-1.398175	0.683867
H	0.242764	1.217904	0.560410
H	-0.242409	4.123297	-2.520612
H	-2.538396	5.751913	-1.848526
H	-2.763447	4.609131	-3.162018
H	-3.898581	4.638448	-1.816440
H	1.660293	1.504772	-2.013048
H	2.218787	2.319328	-0.561081
H	2.812703	-1.712700	-3.202269
H	1.250979	-1.229260	-3.781789
H	-3.562797	3.104961	-0.018563
H	1.942377	3.242226	-2.034882

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	1.384842
O2	C14	1.353451
O2	C9	1.409859
N3	C8	1.448354
N3	H28	1.007236
N3	C13	1.340687
N4	C12	1.315909
N4	C13	1.341175
N5	C22	1.338116
N5	C12	1.322044
N6	C22	1.325228
N6	C13	1.330016
N7	C22	1.343993
N7	H46	1.002656
N7	H45	1.002282
C8	C9	1.528603
C8	H25	1.092500
C8	C11	1.521299
C9	H27	1.092234
C9	H26	1.092234
C10	C15	1.520549
C10	C12	1.517843
C10	C16	1.519956
C11	H29	1.090788
C11	H31	1.089540
C11	H30	1.089620
C14	C18	1.387844
C14	C17	1.395373
C15	H34	1.090340
C15	H32	1.090395
C15	H33	1.087870
C16	H36	1.090554
C16	H37	1.087633
C16	H35	1.090370
C17	C19	1.383971
C17	H47	1.083471
C18	C20	1.394000
C18	H38	1.082250
C19	C21	1.393993
C19	C23	1.501215
C20	C24	1.501260
C20	C21	1.385773
C21	H39	1.084407
C23	H41	1.090561
C23	H42	1.089204
C23	H40	1.091419
C24	H43	1.092002
C24	H48	1.089407
C24	H44	1.090298

Total SCF energy

	Value	Units
Total Energy	-1111.26068572	Eh
Nuclear Repulsion	2190.58409123	Eh
Electronic Energy	-3301.84477694	Eh
One Electron Energy	-5867.45162539	Eh
Two Electron Energy	2565.60684845	Eh
Potential Energy	-2217.76447141	Eh
Kinetic Energy	1106.50378569	Eh
Virial Ratio	2.00429904
Dispersion correction	-0.025145256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56000	1.76915	0.20915
y	7.96505	-8.24000	-0.27495
z	-4.80103	3.70664	-1.09438
μ [Debye]			2.91700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26068572	Eh
Final Single Point Energy	-1111.28583097
Nuclear Repulsion	2190.58409123	Eh
Dispersion correction	-0.025145256	Eh

Report data

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