indaziflam_CONF19_water

Title:	indaziflam_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371568
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_CONF19_water
F	5.486116	-1.066350	0.390154
N	-0.126758	-0.139393	0.580667
N	2.026435	-0.850213	0.382695
N	1.348262	1.215554	-0.556599
N	3.590383	0.473284	-0.784849
N	2.897931	2.462994	-1.669932
C	-1.616071	1.387817	1.886227
C	-1.242989	0.766268	0.523085
C	-3.108994	1.721261	1.742999
C	-2.532479	0.117659	0.086420
C	-3.600226	0.675297	0.783417
C	-0.738458	2.554044	2.294864
C	-2.733014	-0.865360	-0.864464
C	-4.888130	0.239779	0.526982
C	-4.028364	-1.316815	-1.131120
C	-5.091274	-0.754569	-0.426686
C	1.107824	0.099717	0.120782
C	-4.258486	-2.386380	-2.158644
C	3.225343	-0.594600	-0.101702
C	2.600971	1.358700	-0.985604
C	4.261344	-1.665946	0.112673
C	4.401077	-2.544082	-1.108948
H	-1.526637	0.591075	2.634118
H	-0.984463	1.561582	-0.180025
H	-3.236982	2.721862	1.314833
H	-3.635023	1.715193	2.698761
H	-1.044891	2.958672	3.260571
H	-0.793326	3.362411	1.562820
H	0.307501	2.256067	2.386639
H	-0.240536	-0.976594	1.132945
H	-1.894506	-1.294865	-1.402100
H	-5.732368	0.654983	1.064230
H	-3.949954	-2.055865	-3.152000
H	-3.685864	-3.287175	-1.932693
H	-5.309366	-2.667210	-2.216706
H	3.981282	-2.264351	0.980898
H	3.450944	-3.028111	-1.333552
H	5.139297	-3.327263	-0.936913
H	4.701648	-1.964482	-1.981841
H	3.828953	2.609430	-2.018882
H	2.191716	3.154151	-1.854527
H	-6.098076	-1.104499	-0.621937

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	1.391610
N2	C17	1.338977
N2	H30	1.009387
N2	C8	1.438579
N3	C19	1.318089
N3	C17	1.347149
N4	C17	1.327308
N4	C20	1.331847
N5	C20	1.342833
N5	C19	1.319212
N6	H40	1.004993
N6	H41	1.005243
N6	C20	1.332650
C7	C9	1.536398
C7	H23	1.096420
C7	C8	1.543914
C7	C12	1.515676
C8	H24	1.092577
C8	C10	1.508030
C9	H26	1.090974
C9	H25	1.095860
C9	C11	1.502048
C10	C13	1.382288
C10	C11	1.391707
C11	C14	1.383521
C12	H28	1.091951
C12	H29	1.091441
C12	H27	1.090970
C13	C15	1.397444
C13	H31	1.084722
C14	H32	1.083406
C14	C16	1.392651
C15	C16	1.393602
C15	C18	1.500910
C16	H42	1.083616
C18	H33	1.091416
C18	H35	1.089305
C18	H34	1.091046
C19	C21	1.505668
C21	H36	1.091026
C21	C22	1.510962
C22	H39	1.090056
C22	H38	1.089925
C22	H37	1.089717

Solvation input


CPCM Dielectric	-0.03206080Eh
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	-995.53371974	Eh
Nuclear Repulsion	1765.08071012	Eh
Electronic Energy	-2760.61442986	Eh
One Electron Energy	-4860.81568648	Eh
Two Electron Energy	2100.20125662	Eh
Potential Energy	-1986.76449460	Eh
Kinetic Energy	991.23077487	Eh
Virial Ratio	2.00434101
Dispersion correction	-0.018164313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06784	17.49624	-1.57160
y	0.10203	0.36809	0.47012
z	-0.56043	0.18722	-0.37320
μ [Debye]			4.27614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53371974	Eh
Final Single Point Energy	-995.55188405
CPCM Dielectric	-0.0320608	Eh
Nuclear Repulsion	1765.08071012	Eh
Dispersion correction	-0.018164313	Eh

Report data

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