indaziflam_CONF64_water

Title:	indaziflam_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371554
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_CONF64_water
F	3.206541	1.598758	-1.968186
N	0.077552	0.261922	1.489826
N	1.649445	0.255184	-0.193979
N	1.778024	-1.245818	1.633351
N	3.444997	-1.265870	-0.055112
N	3.531985	-2.704295	1.717711
C	-1.535876	2.114132	1.829272
C	-0.813584	1.193267	0.820245
C	-2.842257	1.371184	2.172298
C	-1.961025	0.470114	0.153295
C	-3.105458	0.554694	0.939152
C	-1.826091	3.465582	1.191057
C	-1.959153	-0.240629	-1.034132
C	-4.265108	-0.084472	0.532738
C	-3.122740	-0.884868	-1.459250
C	-4.263544	-0.798021	-0.661769
C	1.191350	-0.257091	0.957051
C	-3.141752	-1.637480	-2.757654
C	2.767110	-0.293374	-0.629944
C	2.895789	-1.715370	1.090340
C	3.306358	0.209811	-1.943169
C	2.540815	-0.368976	-3.108493
H	-0.918403	2.267073	2.715890
H	-0.217147	1.770287	0.115838
H	-3.656282	2.058384	2.411717
H	-2.716850	0.721099	3.043467
H	-2.443752	3.363049	0.296309
H	-0.904703	3.971704	0.900107
H	-2.357749	4.118114	1.884442
H	-0.285647	-0.216488	2.301847
H	-1.062994	-0.297895	-1.642162
H	-5.168006	-0.031198	1.128895
H	-2.300477	-2.327591	-2.832074
H	-4.058386	-2.214879	-2.872771
H	-3.072613	-0.959344	-3.610175
H	4.364017	-0.045965	-2.018642
H	2.639434	-1.453705	-3.117415
H	2.935723	0.007300	-4.051967
H	1.480153	-0.125185	-3.050063
H	4.382472	-3.081988	1.337805
H	3.174006	-3.077538	2.579696
H	-5.170982	-1.295555	-0.983398

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	1.392754
N2	H30	1.010034
N2	C8	1.452538
N2	C17	1.339317
N3	C17	1.340577
N3	C19	1.319150
N4	C20	1.328435
N4	C17	1.333847
N5	C20	1.347494
N5	C19	1.317464
N6	C20	1.332784
N6	H40	1.005141
N6	H41	1.005225
C7	C12	1.522485
C7	H23	1.091217
C7	C9	1.541515
C7	C8	1.545262
C8	H24	1.088521
C8	C10	1.511421
C9	H26	1.094200
C9	H25	1.091880
C9	C11	1.502192
C10	C11	1.390846
C10	C13	1.383887
C11	C14	1.385097
C12	H28	1.090765
C12	H29	1.090523
C12	H27	1.092059
C13	C15	1.396318
C13	H31	1.084473
C14	H32	1.083266
C14	C16	1.391403
C15	C16	1.394615
C15	C18	1.500879
C16	H42	1.083711
C18	H35	1.091531
C18	H34	1.089431
C18	H33	1.090658
C19	C21	1.506168
C21	H36	1.090761
C21	C22	1.509646
C22	H37	1.089239
C22	H38	1.089807
C22	H39	1.089886

Solvation input


CPCM Dielectric	-0.03229092Eh
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	-995.53020225	Eh
Nuclear Repulsion	1809.25121358	Eh
Electronic Energy	-2804.78141583	Eh
One Electron Energy	-4949.63284068	Eh
Two Electron Energy	2144.85142485	Eh
Potential Energy	-1986.75995228	Eh
Kinetic Energy	991.22975003	Eh
Virial Ratio	2.00433850
Dispersion correction	-0.018886439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23057	16.70951	-0.52106
y	1.15453	-2.52936	-1.37484
z	-3.18659	4.05658	0.86999
μ [Debye]			4.34235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53020225	Eh
Final Single Point Energy	-995.54908869
CPCM Dielectric	-0.03229092	Eh
Nuclear Repulsion	1809.25121358	Eh
Dispersion correction	-0.018886439	Eh

Report data

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