indaziflam_CONF132_water

Title:	indaziflam_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371571
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_CONF132_water
F	0.709984	-0.395585	2.709844
N	0.266281	0.568017	-1.955576
N	1.064443	-0.059117	0.115441
N	2.149491	-0.704442	-1.890554
N	2.996938	-1.406459	0.207836
N	4.037086	-1.981834	-1.742666
C	-0.732086	2.501001	-0.645774
C	-0.933746	1.209085	-1.469715
C	-2.001215	2.594744	0.219290
C	-1.827592	0.366970	-0.595121
C	-2.436797	1.164210	0.366262
C	-0.467276	3.728436	-1.494466
C	-2.093314	-0.986898	-0.675816
C	-3.317151	0.595310	1.270827
C	-2.975830	-1.575518	0.231998
C	-3.575381	-0.770743	1.200316
C	1.179124	-0.083288	-1.221101
C	-3.271002	-3.044924	0.155644
C	1.998161	-0.737075	0.750945
C	3.034243	-1.347021	-1.133924
C	1.978210	-0.733477	2.257649
C	2.983082	0.248972	2.814265
H	0.116773	2.337803	0.021287
H	-1.491369	1.467659	-2.376113
H	-2.773935	3.175585	-0.296758
H	-1.819636	3.091891	1.173542
H	0.433859	3.612979	-2.098696
H	-0.327320	4.614684	-0.873602
H	-1.299923	3.927443	-2.172604
H	0.385451	0.510148	-2.953450
H	-1.608456	-1.600733	-1.427941
H	-3.794124	1.196576	2.035693
H	-2.355429	-3.633301	0.083612
H	-3.821452	-3.390012	1.030001
H	-3.870963	-3.283994	-0.724682
H	2.197766	-1.741705	2.614793
H	3.989765	-0.027157	2.505908
H	2.957473	0.246133	3.904025
H	2.784528	1.261420	2.461374
H	4.691068	-2.524930	-1.206403
H	4.083706	-2.021498	-2.745986
H	-4.252828	-1.220862	1.916343

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	1.388182
N2	C17	1.340498
N2	H30	1.006629
N2	C8	1.444678
N3	C17	1.341671
N3	C19	1.317316
N4	C17	1.332521
N4	C20	1.329730
N5	C19	1.319317
N5	C20	1.343594
N6	H41	1.005185
N6	H40	1.005099
N6	C20	1.333885
C7	C8	1.545507
C7	C12	1.515585
C7	C9	1.538770
C7	H23	1.091863
C8	H24	1.095154
C8	C10	1.507658
C9	H25	1.095800
C9	H26	1.091203
C9	C11	1.502584
C10	C13	1.382056
C10	C11	1.389597
C11	C14	1.384525
C12	H28	1.091098
C12	H29	1.092143
C12	H27	1.091086
C13	H31	1.085160
C13	C15	1.396221
C14	H32	1.083533
C14	C16	1.392033
C15	C18	1.500703
C15	C16	1.394548
C16	H42	1.083622
C18	H34	1.089303
C18	H35	1.091825
C18	H33	1.090711
C19	C21	1.506840
C21	H36	1.091916
C21	C22	1.511554
C22	H37	1.088459
C22	H39	1.090416
C22	H38	1.090065

Solvation input


CPCM Dielectric	-0.03632217Eh
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	-995.52976129	Eh
Nuclear Repulsion	1860.15768359	Eh
Electronic Energy	-2855.68744488	Eh
One Electron Energy	-5052.56881568	Eh
Two Electron Energy	2196.88137080	Eh
Potential Energy	-1986.75946265	Eh
Kinetic Energy	991.22970136	Eh
Virial Ratio	2.00433811
Dispersion correction	-0.019898658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.33212	7.29302	0.96090
y	6.80850	-6.95345	-0.14495
z	-1.90121	0.44860	-1.45261
μ [Debye]			4.44227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.52976129	Eh
Final Single Point Energy	-995.54965995
CPCM Dielectric	-0.03632217	Eh
Nuclear Repulsion	1860.15768359	Eh
Dispersion correction	-0.019898658	Eh

Report data

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