indaziflam_CONF58_octanol

Title:	indaziflam_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371585
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_CONF58_octanol
F	3.305101	2.228894	-1.245208
N	-0.121667	-0.470796	0.788688
N	1.827104	0.284509	-0.163634
N	1.798634	-1.607730	1.260718
N	3.823241	-0.895026	0.255468
N	3.766641	-2.692181	1.666551
C	-1.116966	1.828572	1.092607
C	-0.921954	0.578938	0.192527
C	-2.477483	1.614487	1.786741
C	-2.329288	0.094283	-0.035758
C	-3.209886	0.696930	0.850266
C	-1.119079	3.094355	0.245982
C	-2.768559	-0.829515	-0.971714
C	-4.563106	0.395515	0.780686
C	-4.122475	-1.147149	-1.048116
C	-5.006193	-0.516349	-0.167898
C	1.200268	-0.598782	0.628285
C	-4.625228	-2.155255	-2.039820
C	3.117850	0.065576	-0.307927
C	3.106119	-1.711244	1.049212
C	3.869438	0.958808	-1.260955
C	3.816590	0.403460	-2.666782
H	-0.306852	1.895044	1.821072
H	-0.439325	0.858255	-0.744860
H	-3.003627	2.555542	1.962517
H	-2.358595	1.138197	2.764874
H	-1.911967	3.075716	-0.505807
H	-0.168943	3.218639	-0.277074
H	-1.274312	3.980241	0.863730
H	-0.566669	-1.117427	1.422554
H	-2.064981	-1.295801	-1.653382
H	-5.272754	0.864478	1.452287
H	-3.899085	-2.335868	-2.832085
H	-4.826626	-3.115330	-1.559081
H	-5.556112	-1.832349	-2.507377
H	4.904692	1.050127	-0.925356
H	2.787232	0.311117	-3.015275
H	4.276457	-0.584132	-2.698083
H	4.363790	1.046935	-3.356365
H	4.758348	-2.795063	1.538809
H	3.285588	-3.321332	2.285719
H	-6.064265	-0.745534	-0.228158

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	1.389907
N2	H30	1.008932
N2	C17	1.337767
N2	C8	1.448381
N3	C19	1.317109
N3	C17	1.341738
N4	C20	1.328521
N4	C17	1.332663
N5	C20	1.345550
N5	C19	1.318236
N6	C20	1.334029
N6	H40	1.005179
N6	H41	1.005292
C7	C9	1.542291
C7	C12	1.522821
C7	C8	1.552340
C7	H23	1.091496
C8	C10	1.505853
C8	H24	1.090708
C9	H26	1.094409
C9	H25	1.092387
C9	C11	1.501769
C10	C13	1.386498
C10	C11	1.386966
C11	C14	1.388127
C12	H29	1.091102
C12	H27	1.092797
C12	H28	1.091692
C13	C15	1.392773
C13	H31	1.084950
C14	H32	1.083778
C14	C16	1.388392
C15	C16	1.397730
C15	C18	1.500838
C16	H42	1.084285
C18	H33	1.089765
C18	H35	1.090607
C18	H34	1.092435
C19	C21	1.506987
C21	C22	1.512466
C21	H36	1.092116
C22	H37	1.090666
C22	H39	1.090419
C22	H38	1.089860

Solvation input


CPCM Dielectric	-0.02753507Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-995.54253098	Eh
Nuclear Repulsion	1784.50969314	Eh
Electronic Energy	-2780.05222412	Eh
One Electron Energy	-4900.10711149	Eh
Two Electron Energy	2120.05488737	Eh
Potential Energy	-1986.75750421	Eh
Kinetic Energy	991.21497323	Eh
Virial Ratio	2.00436591
Dispersion correction	-0.018385110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.44053	15.19215	-0.24838
y	0.39390	-1.84902	-1.45512
z	-4.68994	5.25466	0.56472
μ [Debye]			4.01731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54253098	Eh
Final Single Point Energy	-995.56091609
CPCM Dielectric	-0.02753507	Eh
Nuclear Repulsion	1784.50969314	Eh
Dispersion correction	-0.018385110	Eh

Report data

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