indaziflam_CONF14_water

Title:	indaziflam_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371570
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_water
F	3.062000	1.954913	-1.767770
N	-0.008594	-0.065039	1.357773
N	1.639515	0.280270	-0.215921
N	1.815471	-1.421169	1.422866
N	3.563024	-1.081140	-0.144281
N	3.680562	-2.735869	1.427388
C	-1.560649	1.810126	1.864646
C	-0.935069	0.886016	0.800620
C	-2.915588	2.210423	1.259698
C	-2.142175	0.265344	0.139909
C	-3.272735	1.027755	0.405571
C	-0.678866	2.976756	2.261890
C	-2.211514	-0.874921	-0.641025
C	-4.497365	0.642297	-0.114684
C	-3.439896	-1.279036	-1.165934
C	-4.570845	-0.507745	-0.893140
C	1.175095	-0.411177	0.834403
C	-3.549524	-2.535890	-1.978590
C	2.827451	-0.105224	-0.638131
C	2.996752	-1.723303	0.894845
C	3.392142	0.604617	-1.839998
C	2.846260	0.025399	-3.124014
H	-1.762971	1.193497	2.748610
H	-0.390518	1.487941	0.069860
H	-2.804561	3.107641	0.640742
H	-3.663446	2.440054	2.019796
H	-0.454335	3.608242	1.400105
H	0.268336	2.640175	2.685014
H	-1.164987	3.600471	3.013019
H	-0.350337	-0.649001	2.107020
H	-1.320140	-1.460760	-0.841695
H	-5.392432	1.219750	0.083658
H	-3.779278	-3.395459	-1.345433
H	-4.342360	-2.465718	-2.722959
H	-2.618472	-2.759963	-2.498446
H	4.480388	0.529838	-1.822374
H	1.760372	0.102189	-3.163463
H	3.115342	-1.026644	-3.205168
H	3.266576	0.542431	-3.986471
H	4.597093	-2.963598	1.083832
H	3.328886	-3.220541	2.234780
H	-5.529196	-0.814749	-1.295851

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	1.391945
N2	H30	1.009540
N2	C17	1.339719
N2	C8	1.439889
N3	C19	1.318355
N3	C17	1.340509
N4	C20	1.328727
N4	C17	1.332837
N5	C20	1.346410
N5	C19	1.318092
N6	H40	1.004948
N6	H41	1.005219
N6	C20	1.332850
C7	H23	1.096612
C7	C12	1.515378
C7	C9	1.536899
C7	C8	1.541908
C8	C10	1.509595
C8	H24	1.092181
C9	H25	1.095643
C9	C11	1.501929
C9	H26	1.090766
C10	C13	1.383788
C10	C11	1.389249
C11	C14	1.385266
C12	H27	1.091724
C12	H29	1.090655
C12	H28	1.090648
C13	C15	1.395622
C13	H31	1.085368
C14	H32	1.083483
C14	C16	1.390680
C15	C16	1.395834
C15	C18	1.500703
C16	H42	1.083912
C18	H33	1.092032
C18	H35	1.089641
C18	H34	1.089770
C19	C21	1.505734
C21	H36	1.090955
C21	C22	1.510688
C22	H39	1.089871
C22	H37	1.089314
C22	H38	1.088938

Solvation input


CPCM Dielectric	-0.03214377Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.53366101	Eh
Nuclear Repulsion	1794.89650272	Eh
Electronic Energy	-2790.43016373	Eh
One Electron Energy	-4920.89346661	Eh
Two Electron Energy	2130.46330289	Eh
Potential Energy	-1986.77321873	Eh
Kinetic Energy	991.23955772	Eh
Virial Ratio	2.00433205
Dispersion correction	-0.018356559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.53386	14.26002	-0.27385
y	-0.50682	-0.94013	-1.44695
z	-0.62362	1.39980	0.77618
μ [Debye]			4.23125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53366101	Eh
Final Single Point Energy	-995.55201757
CPCM Dielectric	-0.03214377	Eh
Nuclear Repulsion	1794.89650272	Eh
Dispersion correction	-0.018356559	Eh

Report data

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