indaziflam_CONF33_octanol

Title:	indaziflam_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371595
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_CONF33_octanol
F	3.261118	1.883223	-1.730104
N	0.000326	-0.063155	1.364766
N	1.640832	0.237188	-0.227629
N	1.866302	-1.353278	1.510963
N	3.581175	-1.095108	-0.103315
N	3.753087	-2.637641	1.575033
C	-1.571244	1.782626	1.882941
C	-0.929284	0.883553	0.804868
C	-2.936365	2.167031	1.291171
C	-2.127095	0.261694	0.125852
C	-3.271424	0.996787	0.411385
C	-0.707954	2.955479	2.301984
C	-2.179077	-0.858428	-0.684595
C	-4.491148	0.598740	-0.110579
C	-3.400661	-1.269389	-1.219802
C	-4.546040	-0.531677	-0.918246
C	1.197939	-0.396004	0.866692
C	-3.475762	-2.465030	-2.123302
C	2.829092	-0.158500	-0.643357
C	3.043181	-1.673553	0.987651
C	3.367394	0.502573	-1.886998
C	2.607354	0.083574	-3.121950
H	-1.760327	1.148138	2.757731
H	-0.380486	1.499025	0.087055
H	-2.848586	3.080085	0.691303
H	-3.686056	2.363995	2.059518
H	-0.504408	3.616675	1.457021
H	0.250907	2.623499	2.704136
H	-1.196772	3.548749	3.076720
H	-0.311406	-0.604862	2.157925
H	-1.280729	-1.427174	-0.899679
H	-5.397964	1.148618	0.112825
H	-3.309827	-2.181387	-3.165358
H	-2.720701	-3.209416	-1.869521
H	-4.451842	-2.947871	-2.073560
H	4.427215	0.260708	-1.986593
H	3.015009	0.572175	-4.007551
H	1.549106	0.332248	-3.039065
H	2.693697	-0.993392	-3.268456
H	4.666072	-2.875824	1.228119
H	3.419073	-3.075403	2.416275
H	-5.501258	-0.851685	-1.318757

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	1.393594
N2	H30	1.009814
N2	C17	1.339083
N2	C8	1.440110
N3	C19	1.319606
N3	C17	1.339636
N4	C17	1.333480
N4	C20	1.327206
N5	C19	1.317007
N5	C20	1.346938
N6	H40	1.005297
N6	H41	1.005430
N6	C20	1.333585
C7	H23	1.097080
C7	C12	1.515405
C7	C9	1.536722
C7	C8	1.543595
C8	C10	1.510802
C8	H24	1.093271
C9	H25	1.095999
C9	C11	1.501918
C9	H26	1.091416
C10	C13	1.383546
C10	C11	1.389741
C11	C14	1.385141
C12	H27	1.092050
C12	H29	1.091388
C12	H28	1.091490
C13	C15	1.395565
C13	H31	1.084787
C14	H32	1.083785
C14	C16	1.390389
C15	C16	1.395367
C15	C18	1.500503
C16	H42	1.084092
C18	H33	1.092643
C18	H34	1.090244
C18	H35	1.090111
C19	C21	1.507790
C21	H36	1.091622
C21	C22	1.509413
C22	H37	1.090506
C22	H38	1.090228
C22	H39	1.090310

Solvation input


CPCM Dielectric	-0.02823992Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-995.54442985	Eh
Nuclear Repulsion	1794.45776565	Eh
Electronic Energy	-2790.00219550	Eh
One Electron Energy	-4919.87025592	Eh
Two Electron Energy	2129.86806043	Eh
Potential Energy	-1986.76394302	Eh
Kinetic Energy	991.21951317	Eh
Virial Ratio	2.00436323
Dispersion correction	-0.018384408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53245	15.12900	-0.40345
y	-0.08395	-1.23815	-1.32209
z	-0.92662	1.68281	0.75618
μ [Debye]			4.00486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54442985	Eh
Final Single Point Energy	-995.56281426
CPCM Dielectric	-0.02823992	Eh
Nuclear Repulsion	1794.45776565	Eh
Dispersion correction	-0.018384408	Eh

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