triaziflam_CONF244_gas

Title:	triaziflam_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371393
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_CONF244_gas
F	3.799869	-2.743325	1.711779
O	-2.084824	1.056804	-0.309101
N	-1.494117	-1.723539	-0.458605
N	0.456689	-2.050221	0.714249
N	2.348664	-2.854086	-0.431954
N	0.315970	-2.496729	-1.605251
N	2.175231	-3.287960	-2.665235
C	-2.172929	-1.108134	0.659488
C	-1.742338	0.339981	0.852102
C	2.484928	-2.390608	1.954852
C	-3.677527	-1.252583	0.480627
C	1.722136	-2.439549	0.643500
C	-0.202447	-2.096777	-0.446394
C	-1.657930	2.329513	-0.442462
C	2.475697	-0.979490	2.520722
C	1.898725	-3.402207	2.927127
C	-0.979369	3.029922	0.543113
C	-1.937077	2.943167	-1.665395
C	-0.571325	4.344886	0.310897
C	-1.537992	4.244203	-1.905428
C	-0.851554	4.938674	-0.906516
C	1.586852	-2.864913	-1.538126
C	0.159625	5.089901	1.389809
C	-1.829459	4.910660	-3.218603
H	-1.870732	-1.640381	1.563875
H	-2.241810	0.757777	1.736755
H	-0.661946	0.371629	1.031249
H	-1.907160	-1.637703	-1.372639
H	-4.031181	-0.741868	-0.415507
H	-4.205320	-0.822180	1.331299
H	-3.956689	-2.303313	0.409511
H	2.925739	-0.275301	1.820608
H	3.042232	-0.944508	3.451712
H	1.457414	-0.655382	2.723357
H	1.961768	-4.411955	2.521061
H	0.852551	-3.178858	3.125472
H	2.444363	-3.379406	3.870960
H	-2.466277	2.380281	-2.424776
H	-0.532864	5.958769	-1.089496
H	-0.469653	5.227521	2.270737
H	1.051316	4.549911	1.711246
H	0.474576	6.076590	1.053546
H	-2.343968	4.241092	-3.906200
H	-0.911493	5.242841	-3.705319
H	3.142547	-3.549993	-2.648188
H	1.662711	-3.297080	-3.526298
H	-0.754193	2.577518	1.500373
H	-2.458699	5.791598	-3.082894

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	1.382955
O2	C14	1.349004
O2	C9	1.406956
N3	C8	1.445559
N3	H28	1.006693
N3	C13	1.344569
N4	C12	1.325872
N4	C13	1.335560
N5	C12	1.311861
N5	C22	1.343165
N6	C22	1.324842
N6	C13	1.331040
N7	H46	1.002093
N7	H45	1.002323
N7	C22	1.339975
C8	H25	1.092028
C8	C9	1.523006
C8	C11	1.522062
C9	H27	1.095601
C9	H26	1.098470
C10	C12	1.517857
C10	C15	1.520378
C10	C16	1.520620
C11	H29	1.090393
C11	H31	1.089506
C11	H30	1.089704
C14	C17	1.386498
C14	C18	1.396445
C15	H32	1.090220
C15	H33	1.090380
C15	H34	1.087661
C16	H35	1.090163
C16	H36	1.087982
C16	H37	1.090441
C17	C19	1.396264
C17	H47	1.082460
C18	C20	1.381875
C18	H38	1.083306
C19	C21	1.383187
C19	C23	1.501128
C20	C21	1.396894
C20	C24	1.501182
C21	H39	1.084269
C23	H42	1.088955
C23	H41	1.090882
C23	H40	1.091313
C24	H43	1.088958
C24	H44	1.090825
C24	H48	1.091060

Total SCF energy

	Value	Units
Total Energy	-1111.26365898	Eh
Nuclear Repulsion	2084.00649897	Eh
Electronic Energy	-3195.27015795	Eh
One Electron Energy	-5654.12503489	Eh
Two Electron Energy	2458.85487694	Eh
Potential Energy	-2217.77331093	Eh
Kinetic Energy	1106.50965195	Eh
Virial Ratio	2.00429640
Dispersion correction	-0.020899522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73217	11.91810	-0.81408
y	18.12753	-17.87281	0.25472
z	5.89326	-6.08905	-0.19579
μ [Debye]			2.22452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26365898	Eh
Final Single Point Energy	-1111.2845585
Nuclear Repulsion	2084.00649897	Eh
Dispersion correction	-0.020899522	Eh

Report data

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