indaziflam_CONF46_octanol

Title:	indaziflam_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371589
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_octanol
F	2.738833	-2.563398	1.931643
N	0.343183	1.829857	-1.031546
N	0.993496	0.054417	0.281878
N	2.428318	0.971575	-1.357818
N	3.118640	-0.898684	-0.070767
N	4.492848	0.038375	-1.637324
C	-1.016577	2.418110	1.025019
C	-0.971833	1.962611	-0.451188
C	-2.375747	1.903634	1.528917
C	-1.830311	0.721391	-0.460513
C	-2.627257	0.690752	0.678040
C	-0.795045	3.906363	1.210957
C	-1.905783	-0.275107	-1.414196
C	-3.496371	-0.367897	0.876765
C	-2.778198	-1.349564	-1.227610
C	-3.560142	-1.382923	-0.073963
C	1.275594	0.929177	-0.689076
C	-2.862830	-2.442498	-2.252837
C	1.950713	-0.824176	0.526054
C	3.315182	0.046084	-1.011036
C	1.608219	-1.834315	1.592477
C	0.517605	-2.780971	1.138900
H	-0.237925	1.869427	1.560280
H	-1.469176	2.726255	-1.059880
H	-3.157261	2.654110	1.360436
H	-2.371399	1.689457	2.599311
H	-1.559283	4.490843	0.692665
H	0.178742	4.217136	0.826921
H	-0.827787	4.182886	2.266398
H	0.605984	2.480546	-1.753876
H	-1.281661	-0.237262	-2.301255
H	-4.116048	-0.420489	1.764460
H	-3.267619	-2.072559	-3.197270
H	-1.879661	-2.862623	-2.472545
H	-3.503501	-3.258250	-1.918903
H	1.282539	-1.292616	2.485241
H	-0.399928	-2.229720	0.938010
H	0.301678	-3.513663	1.916775
H	0.801836	-3.311777	0.228986
H	5.189885	-0.645415	-1.397998
H	4.700228	0.721396	-2.345446
H	-4.230713	-2.219150	0.087038

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	1.387402
N2	H30	1.007085
N2	C17	1.340858
N2	C8	1.443505
N3	C17	1.336988
N3	C19	1.322048
N4	C20	1.327900
N4	C17	1.333336
N5	C19	1.313697
N5	C20	1.347339
N6	C20	1.333864
N6	H41	1.005466
N6	H40	1.005339
C7	C12	1.516096
C7	C9	1.538162
C7	C8	1.545532
C7	H23	1.092637
C8	H24	1.095905
C8	C10	1.509205
C9	H26	1.091620
C9	H25	1.096524
C9	C11	1.502775
C10	C11	1.390095
C10	C13	1.381382
C11	C14	1.384048
C12	H28	1.091936
C12	H29	1.091555
C12	H27	1.092842
C13	H31	1.085281
C13	C15	1.396560
C14	C16	1.392203
C14	H32	1.083867
C15	C16	1.394077
C15	C18	1.500919
C16	H42	1.083911
C18	H34	1.091512
C18	H33	1.092091
C18	H35	1.089689
C19	C21	1.508291
C21	C22	1.513714
C21	H36	1.093861
C22	H38	1.090207
C22	H37	1.089083
C22	H39	1.091094

Solvation input


CPCM Dielectric	-0.02948547Eh
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	-995.54107219	Eh
Nuclear Repulsion	1858.16118590	Eh
Electronic Energy	-2853.70225810	Eh
One Electron Energy	-5047.56936365	Eh
Two Electron Energy	2193.86710555	Eh
Potential Energy	-1986.75148542	Eh
Kinetic Energy	991.21041322	Eh
Virial Ratio	2.00436906
Dispersion correction	-0.021029561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32006	16.82334	-0.49671
y	5.28328	-4.03782	1.24546
z	-1.28225	0.30506	-0.97719
μ [Debye]			4.21723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54107219	Eh
Final Single Point Energy	-995.56210175
CPCM Dielectric	-0.02948547	Eh
Nuclear Repulsion	1858.1611859	Eh
Dispersion correction	-0.021029561	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License