indaziflam_CONF110_water

Title:	indaziflam_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371579
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_CONF110_water
F	2.887482	1.193241	-2.571236
N	-0.161781	-0.441666	0.863297
N	1.699919	0.341433	-0.259475
N	1.796725	-1.546736	1.166411
N	3.743988	-0.788376	0.046534
N	3.796210	-2.615932	1.418692
C	-1.379839	1.637485	1.548693
C	-1.055289	0.606294	0.444396
C	-2.771941	2.165412	1.169949
C	-2.420292	0.100085	0.049092
C	-3.399031	0.995919	0.467965
C	-0.323811	2.709894	1.724956
C	-2.752931	-1.055711	-0.633518
C	-4.731465	0.727648	0.207099
C	-4.093916	-1.338392	-0.904568
C	-5.067954	-0.438878	-0.473915
C	1.144231	-0.540639	0.580340
C	-4.469460	-2.579949	-1.659852
C	2.992071	0.156325	-0.474897
C	3.086001	-1.631379	0.866921
C	3.647569	1.159041	-1.397946
C	5.084756	0.882766	-1.749289
H	-1.483270	1.077060	2.484944
H	-0.593865	1.114339	-0.406025
H	-2.683859	3.016527	0.485436
H	-3.340170	2.510862	2.034714
H	-0.166068	3.261288	0.796085
H	0.633513	2.285483	2.029790
H	-0.619467	3.428048	2.491037
H	-0.510870	-1.090189	1.553527
H	-1.983684	-1.749932	-0.953840
H	-5.509261	1.405814	0.537144
H	-4.257727	-2.471847	-2.725578
H	-3.908498	-3.447339	-1.310995
H	-5.530813	-2.804468	-1.560458
H	3.561260	2.145619	-0.933551
H	5.214408	-0.095042	-2.211278
H	5.708386	0.924448	-0.858463
H	5.448268	1.645366	-2.437974
H	4.761265	-2.746818	1.170444
H	3.342100	-3.308498	1.988557
H	-6.111454	-0.657619	-0.668155

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	1.398396
N2	H30	1.009387
N2	C17	1.339973
N2	C8	1.439463
N3	C19	1.323000
N3	C17	1.338704
N4	C20	1.326307
N4	C17	1.334713
N5	C20	1.347826
N5	C19	1.315192
N6	C20	1.333489
N6	H40	1.005032
N6	H41	1.005291
C7	C8	1.545367
C7	C9	1.536262
C7	H23	1.096057
C7	C12	1.515363
C8	H24	1.092812
C8	C10	1.508558
C9	H26	1.090889
C9	C11	1.501245
C9	H25	1.095771
C10	C13	1.382921
C10	C11	1.391367
C11	C14	1.383980
C12	H28	1.090650
C12	H27	1.091659
C12	H29	1.090889
C13	C15	1.397003
C13	H31	1.084569
C14	H32	1.083423
C14	C16	1.392044
C15	C16	1.394036
C15	C18	1.500983
C16	H42	1.083729
C18	H33	1.091920
C18	H35	1.089384
C18	H34	1.090296
C19	C21	1.512328
C21	H36	1.093823
C21	C22	1.505083
C22	H39	1.089948
C22	H38	1.088220
C22	H37	1.089198

Solvation input


CPCM Dielectric	-0.03172858Eh
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	-995.53080798	Eh
Nuclear Repulsion	1775.41124655	Eh
Electronic Energy	-2770.94205453	Eh
One Electron Energy	-4881.92757484	Eh
Two Electron Energy	2110.98552030	Eh
Potential Energy	-1986.75442448	Eh
Kinetic Energy	991.22361650	Eh
Virial Ratio	2.00434533
Dispersion correction	-0.018181710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19461	10.32578	0.13117
y	3.08809	-3.78068	-0.69260
z	4.09872	-2.57882	1.51990
μ [Debye]			4.25855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53080798	Eh
Final Single Point Energy	-995.54898969
CPCM Dielectric	-0.03172858	Eh
Nuclear Repulsion	1775.41124655	Eh
Dispersion correction	-0.018181710	Eh

Report data

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