indaziflam_CONF51_gas

Title:	indaziflam_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/294862
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20FN5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
indaziflam_CONF51_gas
F	3.094910	2.329585	-1.208527
N	-0.211964	-0.638823	0.513543
N	1.753277	0.297263	-0.195820
N	1.724245	-1.723689	1.046558
N	3.777257	-0.799119	0.306755
N	3.712937	-2.742568	1.507800
C	-1.050942	1.696303	0.911484
C	-0.991372	0.459799	-0.020129
C	-2.320332	1.483946	1.761174
C	-2.432599	0.041978	-0.125004
C	-3.184614	0.618440	0.889097
C	-1.131672	2.972820	0.085756
C	-3.006282	-0.813981	-1.047696
C	-4.539000	0.341947	0.974993
C	-4.367195	-1.100869	-0.973572
C	-5.116380	-0.510694	0.043460
C	1.125797	-0.690747	0.457348
C	-5.003498	-2.041552	-1.955880
C	3.061640	0.171871	-0.232478
C	3.046091	-1.726464	0.938817
C	3.854493	1.200269	-0.999003
C	4.308103	0.638151	-2.331823
H	-0.154375	1.738709	1.531884
H	-0.562657	0.732098	-0.986621
H	-2.797764	2.428377	2.032120
H	-2.092903	0.970408	2.700832
H	-2.001279	2.969793	-0.575000
H	-0.237868	3.085243	-0.528837
H	-1.207938	3.851742	0.726826
H	-0.671606	-1.367009	1.034151
H	-2.401325	-1.253443	-1.833524
H	-5.149064	0.787292	1.751468
H	-4.853822	-3.081734	-1.659283
H	-6.077839	-1.878095	-2.032985
H	-4.579115	-1.926628	-2.953149
H	4.724192	1.479774	-0.396881
H	3.451406	0.346144	-2.939463
H	4.932572	-0.239197	-2.173359
H	4.887193	1.377644	-2.884118
H	4.714479	-2.755415	1.481802
H	3.213293	-3.440238	2.025365
H	-6.177938	-0.719929	0.104676

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	C21	1.377034
N2	C8	1.448880
N2	C17	1.339947
N2	H30	1.006260
N3	C17	1.340344
N3	C19	1.314869
N4	C17	1.331269
N4	C20	1.326233
N5	C20	1.339431
N5	C19	1.321250
N6	C20	1.341973
N6	H41	1.002128
N6	H40	1.001962
C7	C8	1.549320
C7	C9	1.542213
C7	C12	1.522445
C7	H23	1.091113
C8	C10	1.504230
C8	H24	1.091810
C9	C11	1.502199
C9	H26	1.094716
C9	H25	1.092384
C10	C11	1.387889
C10	C13	1.383163
C11	C14	1.384987
C12	H27	1.092165
C12	H29	1.090546
C12	H28	1.090527
C13	C15	1.392797
C13	H31	1.084724
C14	C16	1.388567
C14	H32	1.083247
C15	C18	1.501564
C15	C16	1.394252
C16	H42	1.083712
C18	H33	1.091948
C18	H35	1.089887
C18	H34	1.089437
C19	C21	1.507905
C21	C22	1.515964
C21	H36	1.094098
C22	H37	1.090149
C22	H39	1.089599
C22	H38	1.088491

Total SCF energy

	Value	Units
Total Energy	-995.51043326	Eh
Nuclear Repulsion	1788.53948356	Eh
Electronic Energy	-2784.04991682	Eh
One Electron Energy	-4907.39596477	Eh
Two Electron Energy	2123.34604795	Eh
Potential Energy	-1986.79020071	Eh
Kinetic Energy	991.27976745	Eh
Virial Ratio	2.00426788
Dispersion correction	-0.018550725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.04479	13.95822	-0.08657
y	0.61893	-1.63261	-1.01368
z	-3.88170	4.29925	0.41755
μ [Debye]			2.79526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51043326	Eh
Nuclear Repulsion	1788.53948356	Eh
Dispersion correction	-0.018550725	Eh

Report data

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