indaziflam_CONF130_octanol

Title:	indaziflam_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371604
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_CONF130_octanol
F	0.703884	-0.305074	2.688135
N	0.241003	0.563940	-1.965614
N	1.041735	-0.057700	0.101901
N	2.182753	-0.621509	-1.896364
N	3.028201	-1.320659	0.201153
N	4.117647	-1.825220	-1.744423
C	-0.742095	2.486093	-0.637545
C	-0.956387	1.203965	-1.473773
C	-2.016624	2.588340	0.217186
C	-1.852393	0.361473	-0.601011
C	-2.452349	1.157678	0.367175
C	-0.440226	3.711905	-1.476307
C	-2.134238	-0.987884	-0.693559
C	-3.330918	0.589144	1.273302
C	-3.015173	-1.576337	0.215889
C	-3.600075	-0.774301	1.195147
C	1.178914	-0.052079	-1.232680
C	-3.299358	-3.048523	0.146747
C	1.992940	-0.704763	0.740809
C	3.082091	-1.241080	-1.137866
C	1.942224	-0.749099	2.247963
C	3.025904	0.103630	2.868631
H	0.094568	2.298813	0.039656
H	-1.515227	1.473455	-2.376976
H	-2.786689	3.165103	-0.308714
H	-1.842059	3.092336	1.169551
H	-0.274274	4.590987	-0.851129
H	-1.262941	3.941631	-2.157738
H	0.459910	3.570406	-2.078108
H	0.385586	0.545625	-2.962000
H	-1.667314	-1.597629	-1.460432
H	-3.801572	1.189279	2.043437
H	-4.134773	-3.328788	0.787951
H	-3.540461	-3.363284	-0.869795
H	-2.433788	-3.634943	0.463046
H	2.055169	-1.788933	2.566959
H	2.962455	0.066978	3.956474
H	2.944234	1.143677	2.549568
H	4.008530	-0.265976	2.580171
H	4.789444	-2.347159	-1.208825
H	4.178774	-1.840023	-2.747819
H	-4.278477	-1.222762	1.911845

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	1.387226
N2	H30	1.006988
N2	C17	1.340279
N2	C8	1.444051
N3	C17	1.341624
N3	C19	1.315935
N4	C20	1.329660
N4	C17	1.331323
N5	C19	1.319970
N5	C20	1.342464
N6	H41	1.005365
N6	H40	1.005284
N6	C20	1.334731
C7	C8	1.545655
C7	C12	1.515672
C7	C9	1.538000
C7	H23	1.092557
C8	H24	1.095766
C8	C10	1.508089
C9	H25	1.096461
C9	H26	1.091551
C9	C11	1.503046
C10	C13	1.381581
C10	C11	1.389703
C11	C14	1.384262
C12	H27	1.091409
C12	H28	1.092695
C12	H29	1.091985
C13	C15	1.396216
C13	H31	1.085312
C14	H32	1.083875
C14	C16	1.391954
C15	C16	1.394388
C15	C18	1.500957
C16	H42	1.083975
C18	H34	1.091129
C18	H35	1.092312
C18	H33	1.089775
C19	C21	1.508659
C21	H36	1.093513
C21	C22	1.512196
C22	H39	1.088748
C22	H37	1.090308
C22	H38	1.090949

Solvation input


CPCM Dielectric	-0.03150665Eh
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	-995.54090459	Eh
Nuclear Repulsion	1859.26609656	Eh
Electronic Energy	-2854.80700115	Eh
One Electron Energy	-5050.63454644	Eh
Two Electron Energy	2195.82754529	Eh
Potential Energy	-1986.75617432	Eh
Kinetic Energy	991.21526974	Eh
Virial Ratio	2.00436397
Dispersion correction	-0.019850567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.18432	7.15740	0.97308
y	6.12870	-6.30028	-0.17158
z	-1.66220	0.32320	-1.33900
μ [Debye]			4.22982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54090459	Eh
Final Single Point Energy	-995.56075515
CPCM Dielectric	-0.03150665	Eh
Nuclear Repulsion	1859.26609656	Eh
Dispersion correction	-0.019850567	Eh

Report data

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