indaziflam_CONF38_water

Title:	indaziflam_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371563
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_CONF38_water
F	2.793617	1.796314	-2.050809
N	0.053300	0.097484	1.530307
N	1.562555	0.307148	-0.197273
N	1.839469	-1.314219	1.508049
N	3.440468	-1.118393	-0.231310
N	3.670054	-2.674543	1.426413
C	-1.653853	1.828246	2.028282
C	-0.905752	1.009293	0.959096
C	-2.985902	2.188941	1.350859
C	-2.028925	0.352180	0.191564
C	-3.216723	1.038058	0.414356
C	-0.876106	3.017295	2.555502
C	-1.985484	-0.756974	-0.634724
C	-4.382044	0.609965	-0.199935
C	-3.152657	-1.201615	-1.257678
C	-4.340297	-0.505722	-1.029285
C	1.177438	-0.315284	0.926323
C	-3.125264	-2.392497	-2.169902
C	2.687260	-0.149050	-0.711999
C	2.960891	-1.679457	0.894252
C	3.143390	0.450965	-2.015943
C	2.505237	-0.258276	-3.187750
H	-1.879215	1.147760	2.858500
H	-0.364566	1.688253	0.295689
H	-2.883708	3.124208	0.789038
H	-3.795076	2.335801	2.067574
H	-0.649269	3.722826	1.753467
H	0.068015	2.713400	3.009499
H	-1.444326	3.552832	3.317414
H	-0.260217	-0.462452	2.309972
H	-1.057416	-1.296739	-0.792056
H	-5.321085	1.122977	-0.030052
H	-4.080080	-2.917732	-2.173424
H	-2.917137	-2.095949	-3.200153
H	-2.351724	-3.102483	-1.877848
H	4.230720	0.389079	-2.080687
H	1.418510	-0.203335	-3.137909
H	2.792055	-1.307871	-3.194792
H	2.835836	0.183061	-4.128053
H	4.505299	-3.000926	0.973179
H	3.344123	-3.149911	2.249945
H	-5.253239	-0.850934	-1.500356

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	1.390511
N2	H30	1.009801
N2	C17	1.341216
N2	C8	1.441339
N3	C19	1.318340
N3	C17	1.340972
N4	C17	1.332127
N4	C20	1.329561
N5	C20	1.345985
N5	C19	1.318336
N6	H40	1.004779
N6	H41	1.005192
N6	C20	1.332780
C7	H23	1.096864
C7	C12	1.515483
C7	C9	1.537321
C7	C8	1.540616
C8	C10	1.510768
C8	H24	1.092693
C9	H25	1.095815
C9	C11	1.501615
C9	H26	1.090876
C10	C13	1.383785
C10	C11	1.389579
C11	C14	1.385132
C12	H27	1.092012
C12	H29	1.090955
C12	H28	1.090793
C13	C15	1.395733
C13	H31	1.085085
C14	H32	1.083439
C14	C16	1.390799
C15	C16	1.395320
C15	C18	1.500368
C16	H42	1.083763
C18	H34	1.092096
C18	H35	1.089835
C18	H33	1.089751
C19	C21	1.506102
C21	H36	1.091012
C21	C22	1.511090
C22	H37	1.089256
C22	H38	1.088101
C22	H39	1.090066

Solvation input


CPCM Dielectric	-0.03284895Eh
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	-995.53383236	Eh
Nuclear Repulsion	1806.42214708	Eh
Electronic Energy	-2801.95597945	Eh
One Electron Energy	-4943.97638440	Eh
Two Electron Energy	2142.02040495	Eh
Potential Energy	-1986.76806518	Eh
Kinetic Energy	991.23423282	Eh
Virial Ratio	2.00433762
Dispersion correction	-0.018676375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40447	14.13587	-0.26860
y	-0.71435	-0.77525	-1.48961
z	0.03595	0.75925	0.79520
μ [Debye]			4.34597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53383236	Eh
Final Single Point Energy	-995.55250874
CPCM Dielectric	-0.03284895	Eh
Nuclear Repulsion	1806.42214708	Eh
Dispersion correction	-0.018676375	Eh

Report data

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