indaziflam_CONF19_octanol

Title:	indaziflam_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371599
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_CONF19_octanol
F	5.361038	-1.129888	0.578476
N	-0.147831	-0.114565	0.616441
N	1.971815	-0.903223	0.353296
N	1.345396	1.195054	-0.547797
N	3.550543	0.377015	-0.838642
N	2.907666	2.390661	-1.705093
C	-1.635527	1.432699	1.900751
C	-1.255835	0.800402	0.542607
C	-3.136908	1.734693	1.766336
C	-2.542142	0.146513	0.102832
C	-3.614958	0.681720	0.808233
C	-0.783501	2.624746	2.290462
C	-2.729494	-0.833587	-0.853679
C	-4.895679	0.220799	0.559198
C	-4.017524	-1.306813	-1.116734
C	-5.085670	-0.771231	-0.399075
C	1.079438	0.078929	0.118963
C	-4.234593	-2.371376	-2.152337
C	3.170133	-0.678804	-0.144967
C	2.589436	1.296670	-1.012633
C	4.207949	-1.746505	0.093605
C	4.545357	-2.509304	-1.163561
H	-1.523505	0.648674	2.659076
H	-0.983617	1.587108	-0.166141
H	-3.290482	2.733437	1.341435
H	-3.655352	1.717084	2.726646
H	-1.109170	3.046414	3.243186
H	-0.844111	3.415929	1.539913
H	0.267146	2.351496	2.402140
H	-0.279129	-0.965345	1.143961
H	-1.882998	-1.243821	-1.395056
H	-5.745142	0.615092	1.104579
H	-3.932143	-2.028891	-3.143890
H	-3.650457	-3.267337	-1.934747
H	-5.281749	-2.666687	-2.212596
H	3.844324	-2.424415	0.868238
H	3.654971	-3.001196	-1.556356
H	5.285057	-3.282819	-0.954365
H	4.937254	-1.847270	-1.935964
H	3.844371	2.517586	-2.047229
H	2.233022	3.123003	-1.844006
H	-6.087520	-1.139008	-0.588396

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	1.394608
N2	C17	1.338325
N2	H30	1.009625
N2	C8	1.438850
N3	C19	1.317041
N3	C17	1.347543
N4	C17	1.327041
N4	C20	1.331929
N5	C20	1.341553
N5	C19	1.319337
N6	H40	1.005278
N6	H41	1.005369
N6	C20	1.333262
C7	C9	1.537339
C7	H23	1.096495
C7	C8	1.545484
C7	C12	1.516179
C8	H24	1.093313
C8	C10	1.508495
C9	H26	1.091462
C9	H25	1.096182
C9	C11	1.501747
C10	C13	1.382248
C10	C11	1.391032
C11	C14	1.383732
C12	H28	1.092231
C12	H29	1.091328
C12	H27	1.091580
C13	C15	1.397198
C13	H31	1.085328
C14	H32	1.083741
C14	C16	1.392303
C15	C16	1.393850
C15	C18	1.500962
C16	H42	1.083885
C18	H33	1.091764
C18	H35	1.089668
C18	H34	1.091470
C19	C21	1.507967
C21	H36	1.091715
C21	C22	1.508699
C22	H39	1.090174
C22	H38	1.090525
C22	H37	1.090428

Solvation input


CPCM Dielectric	-0.02811796Eh
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	-995.54490693	Eh
Nuclear Repulsion	1764.24117177	Eh
Electronic Energy	-2759.78607870	Eh
One Electron Energy	-4859.08651362	Eh
Two Electron Energy	2099.30043492	Eh
Potential Energy	-1986.76312543	Eh
Kinetic Energy	991.21821850	Eh
Virial Ratio	2.00436502
Dispersion correction	-0.018097940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.36085	16.88507	-1.47578
y	0.64756	-0.14234	0.50522
z	-1.04988	0.57591	-0.47397
μ [Debye]			4.14385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54490693	Eh
Final Single Point Energy	-995.56300487
CPCM Dielectric	-0.02811796	Eh
Nuclear Repulsion	1764.24117177	Eh
Dispersion correction	-0.018097940	Eh

Report data

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