indaziflam_CONF46_water

Title:	indaziflam_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371559
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_CONF46_water
F	2.640621	-2.606169	1.937328
N	0.384937	1.891958	-0.969380
N	1.001455	0.101091	0.341066
N	2.413021	0.932889	-1.364334
N	3.038678	-0.990588	-0.119016
N	4.420882	-0.097800	-1.703770
C	-1.030926	2.495515	1.044040
C	-0.946525	2.008760	-0.420827
C	-2.353633	1.907000	1.565075
C	-1.771075	0.745029	-0.426672
C	-2.565158	0.689250	0.711890
C	-0.924512	4.001470	1.189613
C	-1.819890	-0.251813	-1.382774
C	-3.404430	-0.393831	0.909634
C	-2.665357	-1.347807	-1.199906
C	-3.443849	-1.406541	-0.044526
C	1.283639	0.948560	-0.654335
C	-2.728978	-2.436519	-2.231011
C	1.904856	-0.844849	0.529671
C	3.261085	-0.039625	-1.048293
C	1.527281	-1.858624	1.577332
C	0.443765	-2.786991	1.072065
H	-0.213774	2.024451	1.594449
H	-1.445532	2.746804	-1.057460
H	-3.173967	2.618448	1.417556
H	-2.319027	1.685712	2.633130
H	-1.726326	4.506728	0.646478
H	0.025351	4.378288	0.807015
H	-0.993410	4.302648	2.236030
H	0.631670	2.500655	-1.732376
H	-1.192302	-0.199622	-2.266620
H	-4.020057	-0.464769	1.798506
H	-3.166143	-2.074679	-3.163594
H	-1.735570	-2.817113	-2.473080
H	-3.332952	-3.276388	-1.889682
H	1.182010	-1.327667	2.467623
H	-0.458864	-2.221889	0.842591
H	0.189630	-3.526703	1.830825
H	0.759114	-3.306979	0.166442
H	5.090488	-0.815417	-1.487355
H	4.648419	0.588132	-2.402530
H	-4.093492	-2.259599	0.112391

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	1.388505
N2	C17	1.340492
N2	H30	1.006753
N2	C8	1.444764
N3	C17	1.337406
N3	C19	1.321555
N4	C20	1.328487
N4	C17	1.334109
N5	C19	1.314377
N5	C20	1.348092
N6	C20	1.333478
N6	H41	1.005257
N6	H40	1.005078
C7	C12	1.516712
C7	C9	1.538630
C7	C8	1.545927
C7	H23	1.092057
C8	H24	1.094997
C8	C10	1.508951
C9	H26	1.091287
C9	H25	1.095841
C9	C11	1.501860
C10	C11	1.389245
C10	C13	1.382103
C11	C14	1.384393
C12	H28	1.091152
C12	H29	1.091075
C12	H27	1.092331
C13	H31	1.085253
C13	C15	1.396230
C14	C16	1.391961
C14	H32	1.083569
C15	C16	1.394418
C15	C18	1.500839
C16	H42	1.083682
C18	H34	1.091013
C18	H33	1.091674
C18	H35	1.089344
C19	C21	1.505954
C21	C22	1.513660
C21	H36	1.092587
C22	H38	1.089713
C22	H37	1.089375
C22	H39	1.090865

Solvation input


CPCM Dielectric	-0.03333048Eh
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	-995.52953545	Eh
Nuclear Repulsion	1865.13961282	Eh
Electronic Energy	-2860.66914827	Eh
One Electron Energy	-5061.61142958	Eh
Two Electron Energy	2200.94228131	Eh
Potential Energy	-1986.75817841	Eh
Kinetic Energy	991.22864296	Eh
Virial Ratio	2.00433895
Dispersion correction	-0.021421294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.33977	16.78181	-0.55796
y	5.50554	-4.24891	1.25662
z	-1.60717	0.50374	-1.10342
μ [Debye]			4.48104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.52953545	Eh
Final Single Point Energy	-995.55095675
CPCM Dielectric	-0.03333048	Eh
Nuclear Repulsion	1865.13961282	Eh
Dispersion correction	-0.021421294	Eh

Report data

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