indaziflam_CONF57_gas

Title:	indaziflam_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371617
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_CONF57_gas
F	3.171318	2.420346	-0.893006
N	-0.173957	-0.704462	0.485930
N	1.793343	0.264779	-0.161449
N	1.765857	-1.761540	1.071653
N	3.823144	-0.780561	0.418611
N	3.759824	-2.751047	1.575358
C	-0.932470	1.686864	0.683496
C	-0.942411	0.363120	-0.123046
C	-2.216775	1.645038	1.536735
C	-2.397717	-0.016472	-0.153876
C	-3.116493	0.709162	0.782968
C	-0.913871	2.874523	-0.267775
C	-3.014894	-0.965306	-0.953745
C	-4.479077	0.490074	0.918905
C	-4.381405	-1.193553	-0.829734
C	-5.096969	-0.454693	0.114165
C	1.165020	-0.737831	0.468110
C	-5.084947	-2.190340	-1.705027
C	3.105847	0.178326	-0.137583
C	3.089912	-1.735905	1.007378
C	3.892562	1.245663	-0.855065
C	4.219210	0.802547	-2.266916
H	-0.040602	1.734020	1.308932
H	-0.541891	0.533228	-1.125720
H	-2.654093	2.637256	1.670589
H	-2.018502	1.255451	2.540073
H	-1.768082	2.858295	-0.948639
H	-0.000009	2.864372	-0.862764
H	-0.945117	3.818010	0.278245
H	-0.644948	-1.441227	0.983368
H	-2.437049	-1.525021	-1.681246
H	-5.060483	1.047467	1.643284
H	-4.379397	-2.841120	-2.220207
H	-5.759032	-2.824953	-1.128832
H	-5.685581	-1.691997	-2.468360
H	4.814090	1.428179	-0.295458
H	3.306396	0.609096	-2.830652
H	4.810451	-0.111949	-2.244467
H	4.793326	1.567993	-2.788472
H	4.760962	-2.722833	1.610368
H	3.259467	-3.448996	2.092033
H	-6.162692	-0.623877	0.217300

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	1.378953
N2	H30	1.006032
N2	C17	1.339511
N2	C8	1.449519
N3	C19	1.315565
N3	C17	1.340284
N4	C20	1.325862
N4	C17	1.331634
N5	C20	1.340507
N5	C19	1.320353
N6	C20	1.342347
N6	H40	1.002147
N6	H41	1.002219
C7	C8	1.550131
C7	C12	1.521774
C7	C9	1.542467
C7	H23	1.090331
C8	C10	1.504313
C8	H24	1.093027
C9	H26	1.094430
C9	H25	1.092548
C9	C11	1.501173
C10	C13	1.385996
C10	C11	1.385951
C11	C14	1.386764
C12	H29	1.090542
C12	H27	1.092481
C12	H28	1.090531
C13	C15	1.390981
C13	H31	1.084640
C14	H32	1.083257
C14	C16	1.386356
C15	C16	1.396027
C15	C18	1.501564
C16	H42	1.083986
C18	H33	1.089369
C18	H35	1.091689
C18	H34	1.090470
C19	C21	1.507617
C21	H36	1.093474
C21	C22	1.515379
C22	H39	1.089742
C22	H37	1.090161
C22	H38	1.089207

Total SCF energy

	Value	Units
Total Energy	-995.51075471	Eh
Nuclear Repulsion	1792.10802062	Eh
Electronic Energy	-2787.61877532	Eh
One Electron Energy	-4914.54254331	Eh
Two Electron Energy	2126.92376799	Eh
Potential Energy	-1986.78665221	Eh
Kinetic Energy	991.27589750	Eh
Virial Ratio	2.00427213
Dispersion correction	-0.018761135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.22914	14.10198	-0.12716
y	0.57888	-1.59092	-1.01204
z	-5.18573	5.51440	0.32867
μ [Debye]			2.72389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51075471	Eh
Final Single Point Energy	-995.52951584
Nuclear Repulsion	1792.10802062	Eh
Dispersion correction	-0.018761135	Eh

Report data

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