indaziflam_CONF99_gas

Title:	indaziflam_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371614
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_CONF99_gas
F	5.082749	0.771907	-1.555554
N	-0.151409	-0.629625	0.436889
N	1.816230	0.265926	-0.326946
N	1.777560	-1.744421	0.925709
N	3.834238	-0.858816	0.139600
N	3.762860	-2.780553	1.368681
C	-0.947693	1.731866	0.711307
C	-0.940467	0.439261	-0.139771
C	-2.131753	1.542958	1.679472
C	-2.390208	0.033812	-0.137209
C	-3.063101	0.650597	0.908508
C	-1.148641	2.947466	-0.183267
C	-3.037346	-0.840548	-0.991868
C	-4.409999	0.392033	1.100362
C	-4.392546	-1.107417	-0.812632
C	-5.060684	-0.480965	0.239076
C	1.184496	-0.702228	0.345359
C	-5.112658	-2.064304	-1.718398
C	3.129594	0.113856	-0.390973
C	3.095935	-1.769025	0.793902
C	3.859376	1.219095	-1.110251
C	4.051054	2.409276	-0.191181
H	-0.001191	1.836467	1.243716
H	-0.559467	0.640986	-1.143775
H	-2.588439	2.492400	1.967675
H	-1.814074	1.054811	2.606256
H	-2.078299	2.877925	-0.751804
H	-0.327044	3.042639	-0.894541
H	-1.188732	3.866222	0.402743
H	-0.609380	-1.365275	0.947975
H	-2.495567	-1.309502	-1.806080
H	-4.958431	0.868320	1.903905
H	-6.167064	-1.808283	-1.818256
H	-4.678735	-2.074573	-2.717833
H	-5.062436	-3.084900	-1.333421
H	3.263818	1.511093	-1.979885
H	4.570578	3.215700	-0.708102
H	4.633179	2.128811	0.686793
H	3.083480	2.782752	0.141410
H	4.752664	-2.857642	1.230382
H	3.258369	-3.518025	1.822488
H	-6.117252	-0.675507	0.381752

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	1.376559
N2	H30	1.006045
N2	C17	1.341004
N2	C8	1.448332
N3	C19	1.323688
N3	C17	1.337312
N4	C20	1.325176
N4	C17	1.332178
N5	C20	1.342268
N5	C19	1.313058
N6	C20	1.341025
N6	H40	1.002388
N6	H41	1.002156
C7	C12	1.522605
C7	C8	1.547648
C7	C9	1.541113
C7	H23	1.090993
C8	C10	1.505372
C8	H24	1.092647
C9	C11	1.502698
C9	H26	1.094594
C9	H25	1.092274
C10	C13	1.383378
C10	C11	1.388068
C11	C14	1.384846
C12	H29	1.090471
C12	H27	1.091941
C12	H28	1.090867
C13	C15	1.392807
C13	H31	1.084612
C14	H32	1.083194
C14	C16	1.388283
C15	C16	1.394611
C15	C18	1.501535
C16	H42	1.083761
C18	H35	1.091946
C18	H33	1.089629
C18	H34	1.089617
C19	C21	1.507148
C21	H36	1.093716
C21	C22	1.515903
C22	H37	1.089694
C22	H38	1.090123
C22	H39	1.089174

Total SCF energy

	Value	Units
Total Energy	-995.51014435	Eh
Nuclear Repulsion	1781.86310416	Eh
Electronic Energy	-2777.37324851	Eh
One Electron Energy	-4893.73310149	Eh
Two Electron Energy	2116.35985298	Eh
Potential Energy	-1986.79054510	Eh
Kinetic Energy	991.28040075	Eh
Virial Ratio	2.00426695
Dispersion correction	-0.018750243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.46106	19.40022	-1.06084
y	8.39521	-8.71397	-0.31876
z	1.18126	-0.57310	0.60815
μ [Debye]			3.21197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51014435	Eh
Final Single Point Energy	-995.52889459
Nuclear Repulsion	1781.86310416	Eh
Dispersion correction	-0.018750243	Eh

Report data

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