indaziflam_CONF13_gas

Title:	indaziflam_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371629
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20FN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
indaziflam_CONF13_gas
F	3.168132	2.088464	-1.584224
N	-0.053781	-0.201779	1.241433
N	1.683355	0.302357	-0.184359
N	1.829602	-1.470521	1.378405
N	3.641301	-1.004351	-0.077599
N	3.736242	-2.725603	1.422776
C	-1.496885	1.769035	1.742302
C	-0.959122	0.772012	0.695219
C	-2.850649	2.217145	1.166887
C	-2.219307	0.188577	0.108230
C	-3.298148	1.020272	0.374314
C	-0.529628	2.889124	2.071154
C	-2.374901	-0.979604	-0.613570
C	-4.556167	0.678765	-0.090027
C	-3.636171	-1.336292	-1.087143
C	-4.714381	-0.496146	-0.814048
C	1.187579	-0.458522	0.796178
C	-3.825120	-2.586618	-1.897066
C	2.902693	-0.023593	-0.560797
C	3.043335	-1.702320	0.898966
C	3.501023	0.754386	-1.704465
C	2.988916	0.220203	-3.026213
H	-1.704151	1.196379	2.655185
H	-0.407059	1.311596	-0.079658
H	-2.717158	3.083480	0.508835
H	-3.558426	2.516328	1.942140
H	-0.933127	3.553711	2.836058
H	-0.311312	3.490821	1.187182
H	0.417028	2.494984	2.442207
H	-0.398276	-0.831067	1.948730
H	-1.521668	-1.621683	-0.805167
H	-5.413752	1.308504	0.114028
H	-3.099699	-3.353668	-1.626847
H	-4.820239	-3.009307	-1.760900
H	-3.701880	-2.386658	-2.963485
H	4.588988	0.665623	-1.651397
H	1.902814	0.296286	-3.076111
H	3.266225	-0.827700	-3.140661
H	3.417006	0.776774	-3.859712
H	4.688922	-2.865767	1.144575
H	3.369847	-3.217980	2.215290
H	-5.700551	-0.770920	-1.169745

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	1.380231
N2	H30	1.007447
N2	C17	1.343556
N2	C8	1.437449
N3	C19	1.317093
N3	C17	1.336482
N4	C17	1.332413
N4	C20	1.325421
N5	C19	1.319435
N5	C20	1.341046
N6	H41	1.002377
N6	H40	1.002318
N6	C20	1.342239
C7	H23	1.097383
C7	C12	1.516024
C7	C9	1.537720
C7	C8	1.542604
C8	H24	1.093782
C8	C10	1.507653
C9	H25	1.096079
C9	C11	1.503640
C9	H26	1.091548
C10	C13	1.381974
C10	C11	1.387954
C11	C14	1.383782
C12	H27	1.090672
C12	H28	1.091379
C12	H29	1.090497
C13	C15	1.393664
C13	H31	1.084888
C14	H32	1.083357
C14	C16	1.389120
C15	C16	1.393902
C15	C18	1.501663
C16	H42	1.083768
C18	H35	1.091981
C18	H33	1.089780
C18	H34	1.089711
C19	C21	1.507059
C21	H36	1.092869
C21	C22	1.514801
C22	H39	1.089841
C22	H37	1.089906
C22	H38	1.090000

Total SCF energy

	Value	Units
Total Energy	-995.51189051	Eh
Nuclear Repulsion	1791.57326001	Eh
Electronic Energy	-2787.08515052	Eh
One Electron Energy	-4913.30667321	Eh
Two Electron Energy	2126.22152269	Eh
Potential Energy	-1986.78866300	Eh
Kinetic Energy	991.27677249	Eh
Virial Ratio	2.00427239
Dispersion correction	-0.018342512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.55383	14.34701	-0.20682
y	-0.57445	-0.39904	-0.97349
z	-1.24281	1.70426	0.46145
μ [Debye]			2.78832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51189051	Eh
Final Single Point Energy	-995.53023302
Nuclear Repulsion	1791.57326001	Eh
Dispersion correction	-0.018342512	Eh

Report data

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