indaziflam_CONF47_octanol

Title:	indaziflam_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371588
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_CONF47_octanol
F	3.331660	-0.409155	-2.992657
N	-0.038113	0.081700	1.440952
N	1.481011	0.333328	-0.275710
N	1.809722	-1.243468	1.460425
N	3.403080	-1.030500	-0.278692
N	3.676566	-2.554800	1.403741
C	-1.695146	1.826453	2.009432
C	-1.014648	0.994527	0.902328
C	-3.093377	2.137467	1.452130
C	-2.181473	0.328414	0.210448
C	-3.365138	0.981368	0.533237
C	-0.902070	3.043541	2.442383
C	-2.173544	-0.757862	-0.646370
C	-4.562849	0.534734	0.000354
C	-3.373504	-1.221101	-1.188484
C	-4.557109	-0.562317	-0.854430
C	1.112450	-0.281032	0.860320
C	-3.389371	-2.424265	-2.086008
C	2.627193	-0.088904	-0.775092
C	2.940447	-1.588431	0.852726
C	3.101895	0.583355	-2.039412
C	4.371062	1.371041	-1.823557
H	-1.827667	1.162439	2.872459
H	-0.499427	1.655397	0.200358
H	-3.082361	3.077916	0.889759
H	-3.839910	2.250082	2.240392
H	-0.763476	3.738965	1.611882
H	0.086034	2.766963	2.814534
H	-1.411416	3.582049	3.243371
H	-0.310215	-0.461808	2.247422
H	-1.243801	-1.257119	-0.898081
H	-5.497741	1.025647	0.244647
H	-3.395855	-3.349941	-1.505845
H	-4.271914	-2.438288	-2.725527
H	-2.509885	-2.457634	-2.729670
H	2.306632	1.227963	-2.417710
H	5.180183	0.729263	-1.474142
H	4.209111	2.148645	-1.076421
H	4.683181	1.859769	-2.746890
H	4.513568	-2.875078	0.948341
H	3.351203	-3.034665	2.225147
H	-5.494221	-0.916735	-1.268400

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	1.395186
N2	H30	1.009868
N2	C17	1.338844
N2	C8	1.441176
N3	C19	1.319619
N3	C17	1.343071
N4	C20	1.329224
N4	C17	1.331389
N5	C20	1.343660
N5	C19	1.317200
N6	H40	1.005256
N6	H41	1.005405
N6	C20	1.333926
C7	H23	1.096947
C7	C12	1.515823
C7	C9	1.536999
C7	C8	1.543003
C8	C10	1.511253
C8	H24	1.093144
C9	H25	1.095822
C9	C11	1.501594
C9	H26	1.091490
C10	C13	1.383545
C10	C11	1.389822
C11	C14	1.384904
C12	H27	1.092042
C12	H29	1.091332
C12	H28	1.091486
C13	C15	1.395845
C13	H31	1.084914
C14	H32	1.083835
C14	C16	1.390759
C15	C16	1.395174
C15	C18	1.501134
C16	H42	1.084049
C18	H33	1.092478
C18	H35	1.090371
C18	H34	1.089983
C19	C21	1.508569
C21	C22	1.509247
C21	H36	1.091362
C22	H37	1.090251
C22	H39	1.090329
C22	H38	1.090462

Solvation input


CPCM Dielectric	-0.02838704Eh
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	-995.54382692	Eh
Nuclear Repulsion	1786.00381977	Eh
Electronic Energy	-2781.54764670	Eh
One Electron Energy	-4902.82040210	Eh
Two Electron Energy	2121.27275541	Eh
Potential Energy	-1986.76217254	Eh
Kinetic Energy	991.21834562	Eh
Virial Ratio	2.00436380
Dispersion correction	-0.018243384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.48300	11.98610	-0.49689
y	8.41645	-8.27764	0.13881
z	5.52413	-3.95871	1.56542
μ [Debye]			4.18950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54382692	Eh
Final Single Point Energy	-995.56207031
CPCM Dielectric	-0.02838704	Eh
Nuclear Repulsion	1786.00381977	Eh
Dispersion correction	-0.018243384	Eh

Report data

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