indaziflam_CONF112_water

Title:	indaziflam_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371577
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_CONF112_water
F	4.621518	-0.287850	-2.266183
N	-0.029821	-0.065306	1.210567
N	1.713057	0.142521	-0.284883
N	1.723932	-1.498170	1.421048
N	3.569682	-1.292407	-0.058898
N	3.523236	-2.891999	1.570900
C	-1.318299	2.058733	1.557435
C	-0.866475	0.938900	0.585587
C	-2.714770	1.629540	2.051440
C	-2.172214	0.335958	0.130011
C	-3.211001	0.723813	0.962049
C	-1.383040	3.395152	0.829382
C	-2.383759	-0.537495	-0.927026
C	-4.493346	0.244681	0.726591
C	-3.663349	-1.027956	-1.173344
C	-4.707557	-0.621622	-0.335866
C	1.161582	-0.481273	0.764824
C	-3.929016	-1.973885	-2.307785
C	2.909681	-0.305855	-0.623733
C	2.915817	-1.869427	0.968614
C	3.562149	0.448195	-1.752264
C	4.076691	1.792423	-1.285911
H	-0.614731	2.145492	2.386775
H	-0.296236	1.353660	-0.243812
H	-3.369261	2.486681	2.222962
H	-2.657795	1.086974	2.999568
H	-0.403272	3.685851	0.447501
H	-1.726117	4.186065	1.497507
H	-2.071965	3.358212	-0.017499
H	-0.422632	-0.584223	1.982242
H	-1.556890	-0.839774	-1.561202
H	-5.321193	0.538614	1.360720
H	-4.355423	-2.912599	-1.950439
H	-4.640426	-1.554217	-3.020872
H	-3.015768	-2.211105	-2.852160
H	2.832899	0.580690	-2.554395
H	4.800350	1.678782	-0.478190
H	3.255109	2.407308	-0.923966
H	4.552238	2.323637	-2.110015
H	4.434869	-3.190060	1.270700
H	3.095987	-3.346041	2.359509
H	-5.708207	-0.994710	-0.522478

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	1.388574
N2	C17	1.338341
N2	H30	1.009484
N2	C8	1.448799
N3	C19	1.322032
N3	C17	1.339824
N4	C20	1.327825
N4	C17	1.334521
N5	C20	1.347692
N5	C19	1.314506
N6	H40	1.005005
N6	H41	1.005286
N6	C20	1.333177
C7	H23	1.091027
C7	C9	1.542199
C7	C12	1.523243
C7	C8	1.550051
C8	C10	1.508656
C8	H24	1.088623
C9	H26	1.093879
C9	H25	1.092002
C9	C11	1.501119
C10	C11	1.386289
C10	C13	1.387443
C11	C14	1.389034
C12	H28	1.090704
C12	H29	1.092332
C12	H27	1.091002
C13	C15	1.392327
C13	H31	1.085018
C14	C16	1.387509
C14	H32	1.083442
C15	C16	1.398873
C15	C18	1.500772
C16	H42	1.084121
C18	H35	1.089330
C18	H34	1.091200
C18	H33	1.091193
C19	C21	1.505951
C21	C22	1.513006
C21	H36	1.092142
C22	H38	1.088157
C22	H39	1.089716
C22	H37	1.090417

Solvation input


CPCM Dielectric	-0.03215996Eh
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	-995.53030325	Eh
Nuclear Repulsion	1780.62214883	Eh
Electronic Energy	-2776.15245208	Eh
One Electron Energy	-4892.05681149	Eh
Two Electron Energy	2115.90435941	Eh
Potential Energy	-1986.75529821	Eh
Kinetic Energy	991.22499497	Eh
Virial Ratio	2.00434342
Dispersion correction	-0.018254525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.18587	16.96863	-1.21724
y	10.79157	-10.65560	0.13597
z	1.60496	-0.34192	1.26304
μ [Debye]			4.47201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53030325	Eh
Final Single Point Energy	-995.54855777
CPCM Dielectric	-0.03215996	Eh
Nuclear Repulsion	1780.62214883	Eh
Dispersion correction	-0.018254525	Eh

Report data

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