indaziflam_CONF12_water

Title:	indaziflam_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371574
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_CONF12_water
F	3.246534	2.087938	-1.524737
N	-0.061258	-0.236854	1.185833
N	1.701877	0.274986	-0.211181
N	1.835057	-1.471984	1.382858
N	3.677381	-0.998992	-0.033978
N	3.762937	-2.687903	1.503008
C	-1.467829	1.751690	1.706168
C	-0.964513	0.746834	0.649838
C	-2.839315	2.198629	1.176820
C	-2.241136	0.171832	0.090106
C	-3.311386	1.004664	0.395823
C	-0.490645	2.877146	1.978955
C	-2.419098	-0.986723	-0.644258
C	-4.585087	0.666311	-0.029622
C	-3.697147	-1.337730	-1.083847
C	-4.767638	-0.503064	-0.761478
C	1.188212	-0.479067	0.771088
C	-3.909396	-2.575417	-1.906004
C	2.935829	-0.040448	-0.552287
C	3.068403	-1.696530	0.943245
C	3.558361	0.739641	-1.680081
C	3.056147	0.261591	-3.022515
H	-1.637474	1.188144	2.631039
H	-0.432267	1.283557	-0.138568
H	-2.727536	3.063920	0.514004
H	-3.522803	2.496840	1.972983
H	-0.324183	3.475878	1.081173
H	0.477313	2.492981	2.306058
H	-0.857488	3.544078	2.760376
H	-0.409914	-0.832503	1.922495
H	-1.574252	-1.627722	-0.874519
H	-5.435591	1.293196	0.210627
H	-3.730683	-2.379531	-2.965630
H	-3.230797	-3.375579	-1.610182
H	-4.929219	-2.948384	-1.815487
H	4.643448	0.641625	-1.623379
H	3.290149	-0.794426	-3.155790
H	3.536916	0.812621	-3.830742
H	1.976402	0.383194	-3.108656
H	4.719264	-2.843637	1.236144
H	3.380457	-3.196424	2.281196
H	-5.765260	-0.776116	-1.085487

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	1.392578
N2	C17	1.338602
N2	H30	1.009470
N2	C8	1.439028
N3	C19	1.318518
N3	C17	1.340634
N4	C20	1.328466
N4	C17	1.333625
N5	C19	1.318086
N5	C20	1.346246
N6	H40	1.005003
N6	H41	1.005217
N6	C20	1.333616
C7	H23	1.096244
C7	C12	1.515240
C7	C9	1.536534
C7	C8	1.542367
C8	H24	1.092219
C8	C10	1.507877
C9	H25	1.095695
C9	C11	1.502784
C9	H26	1.090853
C10	C13	1.383189
C10	C11	1.390146
C11	C14	1.384847
C12	H29	1.090867
C12	H27	1.091880
C12	H28	1.091569
C13	C15	1.396372
C13	H31	1.085203
C14	H32	1.083541
C14	C16	1.391537
C15	C16	1.395185
C15	C18	1.500953
C16	H42	1.083877
C18	H33	1.092299
C18	H34	1.090076
C18	H35	1.089650
C19	C21	1.505989
C21	H36	1.090979
C21	C22	1.510920
C22	H38	1.089956
C22	H39	1.089980
C22	H37	1.089812

Solvation input


CPCM Dielectric	-0.03165616Eh
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	-995.53335087	Eh
Nuclear Repulsion	1788.09401010	Eh
Electronic Energy	-2783.62736097	Eh
One Electron Energy	-4907.25328759	Eh
Two Electron Energy	2123.62592662	Eh
Potential Energy	-1986.76659271	Eh
Kinetic Energy	991.23324184	Eh
Virial Ratio	2.00433814
Dispersion correction	-0.018285544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.67218	14.39428	-0.27790
y	-0.38491	-1.01007	-1.39498
z	-1.51716	2.19804	0.68088
μ [Debye]			4.00831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53335087	Eh
Final Single Point Energy	-995.55163641
CPCM Dielectric	-0.03165616	Eh
Nuclear Repulsion	1788.0940101	Eh
Dispersion correction	-0.018285544	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License