indaziflam_CONF40_gas

Title:	indaziflam_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371621
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_CONF40_gas
F	4.219395	-0.027004	-2.610881
N	-0.082023	-0.162895	1.221434
N	1.596158	0.262543	-0.301748
N	1.775413	-1.471412	1.298710
N	3.535752	-1.075206	-0.241543
N	3.676021	-2.735010	1.318910
C	-1.507176	1.810019	1.744760
C	-1.002696	0.803895	0.689346
C	-2.887024	2.242660	1.222094
C	-2.280508	0.213524	0.149366
C	-3.355339	1.036813	0.455291
C	-0.535098	2.939784	2.022455
C	-2.451332	-0.951925	-0.572722
C	-4.626061	0.686291	0.034800
C	-3.725972	-1.319323	-0.999988
C	-4.800108	-0.488076	-0.686890
C	1.130312	-0.459718	0.721609
C	-3.937609	-2.599021	-1.756415
C	2.793241	-0.105327	-0.726545
C	2.968159	-1.732088	0.780148
C	3.358944	0.729149	-1.846213
C	4.090718	1.931744	-1.285042
H	-1.672206	1.246220	2.671421
H	-0.474872	1.333816	-0.108423
H	-2.789030	3.105724	0.553557
H	-3.565048	2.541073	2.023828
H	0.431912	2.554106	2.347498
H	-0.905060	3.603802	2.804503
H	-0.368109	3.541434	1.127032
H	-0.406380	-0.775748	1.952306
H	-1.598722	-1.581472	-0.804516
H	-5.480188	1.311977	0.264266
H	-4.831823	-2.556826	-2.377517
H	-3.093156	-2.823736	-2.407681
H	-4.054458	-3.445251	-1.076381
H	2.532012	1.054294	-2.482222
H	4.499256	2.544697	-2.087936
H	4.908956	1.617459	-0.637505
H	3.407089	2.546659	-0.701011
H	4.555743	-2.990470	0.911885
H	3.279857	-3.289911	2.053348
H	-5.795232	-0.766696	-1.013210

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	1.377266
N2	H30	1.007457
N2	C17	1.344502
N2	C8	1.437164
N3	C19	1.322418
N3	C17	1.336388
N4	C20	1.326462
N4	C17	1.331437
N5	C20	1.340712
N5	C19	1.314235
N6	H41	1.002128
N6	C20	1.340592
N6	H40	1.002417
C7	H23	1.097180
C7	C12	1.516054
C7	C9	1.537641
C7	C8	1.542947
C8	H24	1.093549
C8	C10	1.507621
C9	H25	1.096095
C9	C11	1.503786
C9	H26	1.091579
C10	C13	1.381616
C10	C11	1.388041
C11	C14	1.383623
C12	H28	1.090592
C12	H29	1.091627
C12	H27	1.090646
C13	C15	1.393644
C13	H31	1.084897
C14	H32	1.083361
C14	C16	1.389340
C15	C16	1.393833
C15	C18	1.501532
C16	H42	1.083691
C18	H35	1.091881
C18	H34	1.089837
C18	H33	1.089572
C19	C21	1.506661
C21	C22	1.515467
C21	H36	1.092723
C22	H39	1.089294
C22	H37	1.089612
C22	H38	1.089767

Total SCF energy

	Value	Units
Total Energy	-995.51160083	Eh
Nuclear Repulsion	1780.67134888	Eh
Electronic Energy	-2776.18294971	Eh
One Electron Energy	-4891.35002543	Eh
Two Electron Energy	2115.16707573	Eh
Potential Energy	-1986.79417276	Eh
Kinetic Energy	991.28257193	Eh
Virial Ratio	2.00426622
Dispersion correction	-0.018284787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.41547	14.73299	-0.68248
y	8.66064	-8.72134	-0.06071
z	5.32632	-4.37863	0.94769
μ [Debye]			2.97247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51160083	Eh
Final Single Point Energy	-995.52988561
Nuclear Repulsion	1780.67134888	Eh
Dispersion correction	-0.018284787	Eh

Report data

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