indaziflam_CONF14_gas

Title:	indaziflam_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371628
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_CONF14_gas
F	3.099373	2.015708	-1.698162
N	-0.031591	-0.137056	1.318262
N	1.655592	0.293998	-0.187969
N	1.836644	-1.432393	1.422319
N	3.600189	-1.034503	-0.111204
N	3.726379	-2.713339	1.434298
C	-1.536553	1.781963	1.817428
C	-0.945833	0.823815	0.763208
C	-2.882152	2.213957	1.211707
C	-2.175114	0.225044	0.127375
C	-3.280306	1.024940	0.381921
C	-0.606196	2.914450	2.204952
C	-2.281174	-0.924831	-0.631755
C	-4.515361	0.669604	-0.131276
C	-3.519538	-1.297930	-1.150681
C	-4.624148	-0.488044	-0.891465
C	1.187438	-0.428661	0.834036
C	-3.665702	-2.562359	-1.947702
C	2.856458	-0.059110	-0.597516
C	3.028904	-1.695392	0.906291
C	3.420621	0.676450	-1.785631
C	2.860122	0.103436	-3.071017
H	-1.759470	1.182527	2.709422
H	-0.386004	1.393081	0.015602
H	-2.747473	3.096507	0.575779
H	-3.618243	2.482190	1.971780
H	-0.368805	3.539644	1.342371
H	0.334037	2.532110	2.603706
H	-1.052409	3.553865	2.967552
H	-0.366956	-0.752464	2.042020
H	-1.406611	-1.538155	-0.821214
H	-5.391394	1.278960	0.055629
H	-3.906779	-3.410098	-1.303000
H	-4.461751	-2.482410	-2.687634
H	-2.746202	-2.810937	-2.476914
H	4.509248	0.582176	-1.766933
H	1.773563	0.186564	-3.086281
H	3.126333	-0.949640	-3.160709
H	3.263011	0.629665	-3.936189
H	4.666212	-2.875678	1.126089
H	3.382082	-3.177995	2.253022
H	-5.591051	-0.770433	-1.291325

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	1.380023
N2	H30	1.007483
N2	C17	1.343704
N2	C8	1.437775
N3	C19	1.317002
N3	C17	1.336375
N4	C17	1.332300
N4	C20	1.325495
N5	C19	1.319480
N5	C20	1.341058
N6	H41	1.002374
N6	H40	1.002314
N6	C20	1.342192
C7	H23	1.097574
C7	C12	1.516003
C7	C9	1.537580
C7	C8	1.542199
C8	H24	1.093795
C8	C10	1.507960
C9	H25	1.096101
C9	C11	1.503607
C9	H26	1.091554
C10	C13	1.381933
C10	C11	1.387832
C11	C14	1.383834
C12	H29	1.090650
C12	H27	1.091452
C12	H28	1.090517
C13	C15	1.393568
C13	H31	1.084860
C14	H32	1.083366
C14	C16	1.389198
C15	C16	1.394013
C15	C18	1.501795
C16	H42	1.083759
C18	H33	1.091980
C18	H35	1.089650
C18	H34	1.089764
C19	C21	1.506966
C21	H36	1.092861
C21	C22	1.514834
C22	H39	1.089844
C22	H37	1.089841
C22	H38	1.089900

Total SCF energy

	Value	Units
Total Energy	-995.51175940	Eh
Nuclear Repulsion	1794.55126002	Eh
Electronic Energy	-2790.06301942	Eh
One Electron Energy	-4919.26153645	Eh
Two Electron Energy	2129.19851703	Eh
Potential Energy	-1986.78926216	Eh
Kinetic Energy	991.27750276	Eh
Virial Ratio	2.00427151
Dispersion correction	-0.018379063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.58319	14.37536	-0.20783
y	-0.63017	-0.34485	-0.97502
z	-0.83393	1.35491	0.52098
μ [Debye]			2.85912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.5117594	Eh
Final Single Point Energy	-995.53013846
Nuclear Repulsion	1794.55126002	Eh
Dispersion correction	-0.018379063	Eh

Report data

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