indaziflam_CONF41_water

Title:	indaziflam_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371561
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_CONF41_water
F	3.889936	-0.215036	-2.815540
N	-0.049345	-0.025346	1.352660
N	1.518594	0.263732	-0.312031
N	1.756881	-1.409511	1.346374
N	3.429142	-1.118155	-0.312378
N	3.606545	-2.744125	1.283043
C	-1.601626	1.847087	1.871000
C	-0.996298	0.911783	0.806025
C	-2.964220	2.244139	1.280863
C	-2.215729	0.276428	0.182724
C	-3.341499	1.046965	0.455305
C	-0.711845	3.015934	2.243815
C	-2.303062	-0.883811	-0.563198
C	-4.576435	0.649449	-0.025808
C	-3.544845	-1.300317	-1.050541
C	-4.667684	-0.522143	-0.773069
C	1.101025	-0.399888	0.776262
C	-3.661242	-2.570451	-1.841280
C	2.681716	-0.143879	-0.785984
C	2.908989	-1.732467	0.766204
C	3.212072	0.642160	-1.955136
C	4.146068	1.737865	-1.492414
H	-1.792411	1.239830	2.764122
H	-0.474100	1.508644	0.055136
H	-2.857246	3.128952	0.643348
H	-3.698623	2.492520	2.048253
H	-0.496956	3.637568	1.372341
H	0.240145	2.682002	2.658893
H	-1.187735	3.648737	2.994243
H	-0.367665	-0.598971	2.120296
H	-1.418111	-1.479674	-0.764014
H	-5.467632	1.230121	0.180705
H	-4.669398	-2.709134	-2.229922
H	-2.973734	-2.579245	-2.688271
H	-3.421497	-3.442308	-1.229795
H	2.372535	1.067756	-2.507205
H	4.999029	1.329483	-0.949999
H	3.619187	2.422998	-0.828793
H	4.513637	2.314869	-2.340869
H	4.496603	-2.998612	0.891568
H	3.281689	-3.221081	2.106276
H	-5.635135	-0.841188	-1.142851

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	1.390892
N2	H30	1.009771
N2	C17	1.340100
N2	C8	1.440049
N3	C19	1.320466
N3	C17	1.341319
N4	C20	1.329756
N4	C17	1.332109
N5	C20	1.345837
N5	C19	1.316116
N6	H40	1.005097
N6	H41	1.005351
N6	C20	1.333101
C7	H23	1.096735
C7	C12	1.515554
C7	C9	1.537067
C7	C8	1.541229
C8	C10	1.509699
C8	H24	1.092139
C9	H25	1.095793
C9	C11	1.502368
C9	H26	1.090838
C10	C13	1.382093
C10	C11	1.391181
C11	C14	1.383675
C12	H27	1.091821
C12	H29	1.090896
C12	H28	1.090910
C13	C15	1.397500
C13	H31	1.085596
C14	H32	1.083540
C14	C16	1.392607
C15	C16	1.394028
C15	C18	1.500685
C16	H42	1.083739
C18	H34	1.090935
C18	H35	1.091571
C18	H33	1.089337
C19	C21	1.505341
C21	C22	1.512293
C21	H36	1.091208
C22	H37	1.090198
C22	H39	1.089916
C22	H38	1.089681

Solvation input


CPCM Dielectric	-0.03240182Eh
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	-995.53368864	Eh
Nuclear Repulsion	1784.08909800	Eh
Electronic Energy	-2779.62278664	Eh
One Electron Energy	-4898.97120276	Eh
Two Electron Energy	2119.34841612	Eh
Potential Energy	-1986.76198490	Eh
Kinetic Energy	991.22829626	Eh
Virial Ratio	2.00434349
Dispersion correction	-0.018281057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.28405	13.54003	-0.74402
y	8.92135	-8.77694	0.14440
z	5.85505	-4.30761	1.54744
μ [Debye]			4.37971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53368864	Eh
Final Single Point Energy	-995.55196969
CPCM Dielectric	-0.03240182	Eh
Nuclear Repulsion	1784.089098	Eh
Dispersion correction	-0.018281057	Eh

Report data

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