indaziflam_CONF8_water

Title:	indaziflam_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371551
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_CONF8_water
F	3.528051	2.321380	-0.891826
N	-0.136102	-0.503076	0.723579
N	1.790896	0.252232	-0.303577
N	1.791335	-1.626949	1.138261
N	3.806192	-0.895096	0.125445
N	3.758812	-2.728712	1.488476
C	-1.245017	1.696096	1.229354
C	-1.001901	0.539323	0.231687
C	-2.654116	2.205354	0.887494
C	-2.396821	0.038216	-0.050212
C	-3.334929	0.989035	0.333088
C	-0.176000	2.771593	1.208558
C	-2.787854	-1.163722	-0.616526
C	-4.685239	0.732858	0.158221
C	-4.144676	-1.435011	-0.797361
C	-5.078864	-0.476803	-0.402206
C	1.181291	-0.618483	0.512322
C	-4.595417	-2.744475	-1.375780
C	3.091225	0.060170	-0.432526
C	3.093827	-1.731388	0.905510
C	3.841418	1.028219	-1.310785
C	3.489556	0.876090	-2.770697
H	-1.287271	1.248960	2.228880
H	-0.561342	0.935373	-0.687171
H	-2.602344	2.991246	0.125627
H	-3.165028	2.635022	1.750510
H	0.793453	2.384528	1.522865
H	-0.433908	3.591452	1.880317
H	-0.061073	3.188578	0.205801
H	-0.529249	-1.140698	1.400074
H	-2.049919	-1.898751	-0.918565
H	-5.430424	1.459730	0.458489
H	-5.498879	-2.627577	-1.974211
H	-3.827748	-3.188517	-2.008746
H	-4.823427	-3.466866	-0.589152
H	4.911990	0.883470	-1.159676
H	3.722906	-0.134034	-3.107331
H	4.070556	1.570802	-3.377430
H	2.429701	1.057867	-2.946669
H	4.750697	-2.822608	1.356534
H	3.283918	-3.364582	2.105332
H	-6.134673	-0.682697	-0.535460

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	1.394988
N2	C17	1.339206
N2	H30	1.009342
N2	C8	1.441583
N3	C19	1.320746
N3	C17	1.339946
N4	C20	1.327240
N4	C17	1.334525
N5	C20	1.347349
N5	C19	1.317210
N6	C20	1.332933
N6	H40	1.005018
N6	H41	1.005170
C7	H23	1.095796
C7	C9	1.536806
C7	C8	1.546793
C7	C12	1.516550
C8	C10	1.508767
C8	H24	1.093274
C9	H26	1.091074
C9	H25	1.095786
C9	C11	1.500101
C10	C11	1.389612
C10	C13	1.385017
C11	C14	1.385475
C12	H28	1.090846
C12	H27	1.090159
C12	H29	1.092065
C13	C15	1.395444
C13	H31	1.084455
C14	H32	1.083423
C14	C16	1.390072
C15	C18	1.500810
C15	C16	1.395356
C16	H42	1.083920
C18	H33	1.089967
C18	H34	1.089557
C18	H35	1.092072
C19	C21	1.507066
C21	H36	1.090830
C21	C22	1.509402
C22	H39	1.089634
C22	H38	1.090097
C22	H37	1.090012

Solvation input


CPCM Dielectric	-0.03110958Eh
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	-995.53222543	Eh
Nuclear Repulsion	1783.46922865	Eh
Electronic Energy	-2779.00145408	Eh
One Electron Energy	-4898.00925763	Eh
Two Electron Energy	2119.00780355	Eh
Potential Energy	-1986.75726683	Eh
Kinetic Energy	991.22504140	Eh
Virial Ratio	2.00434531
Dispersion correction	-0.018532011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.86232	14.48622	-0.37611
y	0.10459	-1.56973	-1.46514
z	-2.90628	3.35058	0.44431
μ [Debye]			4.00726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53222543	Eh
Final Single Point Energy	-995.55075744
CPCM Dielectric	-0.03110958	Eh
Nuclear Repulsion	1783.46922865	Eh
Dispersion correction	-0.018532011	Eh

Report data

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