indaziflam_CONF87_octanol

Title:	indaziflam_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371584
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_CONF87_octanol
F	5.560272	-1.037400	0.576653
N	-0.070671	0.217870	0.543330
N	2.063156	-0.565943	0.682869
N	1.477649	1.052784	-0.940475
N	3.691444	0.207175	-0.835215
N	3.090204	1.775158	-2.383462
C	-1.591469	2.142652	1.069136
C	-1.175636	1.027168	0.074873
C	-2.691864	1.502129	1.937656
C	-2.425216	0.187326	-0.027005
C	-3.281028	0.457231	1.033361
C	-2.123900	3.354422	0.316364
C	-2.739040	-0.768582	-0.978434
C	-4.480512	-0.229994	1.136658
C	-3.944169	-1.464603	-0.889636
C	-4.801659	-1.180878	0.175252
C	1.181252	0.246622	0.073750
C	-4.320986	-2.474252	-1.933585
C	3.280194	-0.528394	0.176431
C	2.738024	0.994554	-1.361771
C	4.264909	-1.474356	0.815764
C	4.101346	-2.877511	0.276191
H	-0.733966	2.448779	1.671357
H	-0.881541	1.449767	-0.885975
H	-3.426058	2.233992	2.281805
H	-2.275146	1.036077	2.836301
H	-2.978035	3.096426	-0.314237
H	-1.357469	3.789798	-0.327498
H	-2.451794	4.131291	1.009030
H	-0.232167	-0.400418	1.324644
H	-2.055503	-0.976246	-1.795116
H	-5.165341	-0.035530	1.953729
H	-3.455356	-3.043628	-2.273341
H	-5.061733	-3.181869	-1.561707
H	-4.750208	-1.990871	-2.814468
H	4.105458	-1.466041	1.896724
H	3.093203	-3.240010	0.475129
H	4.802137	-3.560432	0.758183
H	4.268682	-2.910793	-0.801802
H	4.029200	1.747952	-2.741462
H	2.414404	2.370713	-2.829740
H	-5.741093	-1.716207	0.253892

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	1.387829
N2	C8	1.447537
N2	C17	1.337402
N2	H30	1.009362
N3	C19	1.318738
N3	C17	1.345007
N4	C17	1.329060
N4	C20	1.330198
N5	C20	1.343963
N5	C19	1.316669
N6	H40	1.005295
N6	H41	1.005264
N6	C20	1.333126
C7	C8	1.551058
C7	C9	1.541255
C7	C12	1.522674
C7	H23	1.091648
C8	H24	1.090097
C8	C10	1.509027
C9	C11	1.502224
C9	H26	1.094724
C9	H25	1.092292
C10	C11	1.389114
C10	C13	1.384725
C11	C14	1.386258
C12	H28	1.091571
C12	H29	1.091250
C12	H27	1.092596
C13	C15	1.394513
C13	H31	1.085042
C14	H32	1.083703
C14	C16	1.389826
C15	C16	1.396344
C15	C18	1.500404
C16	H42	1.084111
C18	H33	1.090385
C18	H35	1.092631
C18	H34	1.089826
C19	C21	1.507732
C21	H36	1.092689
C21	C22	1.512196
C22	H39	1.091411
C22	H37	1.089649
C22	H38	1.090782

Solvation input


CPCM Dielectric	-0.02837635Eh
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	-995.54253257	Eh
Nuclear Repulsion	1766.37344700	Eh
Electronic Energy	-2761.91597956	Eh
One Electron Energy	-4863.41052139	Eh
Two Electron Energy	2101.49454183	Eh
Potential Energy	-1986.75750254	Eh
Kinetic Energy	991.21496997	Eh
Virial Ratio	2.00436592
Dispersion correction	-0.018022154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.72841	21.06745	-1.66096
y	0.49591	-0.14856	0.34735
z	-1.76925	1.39025	-0.37900
μ [Debye]			4.41943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54253257	Eh
Final Single Point Energy	-995.56055472
CPCM Dielectric	-0.02837635	Eh
Nuclear Repulsion	1766.373447	Eh
Dispersion correction	-0.018022154	Eh

Report data

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