indaziflam_CONF28_water

Title:	indaziflam_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371566
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_CONF28_water
F	4.624801	0.406344	-2.251773
N	-0.181647	-0.448548	0.809497
N	1.655452	0.272869	-0.391271
N	1.775586	-1.563535	1.100190
N	3.699627	-0.868358	-0.101194
N	3.768842	-2.652795	1.321679
C	-1.372895	1.681962	1.387929
C	-1.080543	0.577190	0.349501
C	-2.747343	2.223416	0.966529
C	-2.460996	0.062832	0.020563
C	-3.412689	1.017376	0.367979
C	-0.285588	2.729268	1.508238
C	-2.830948	-1.141801	-0.548265
C	-4.753663	0.763955	0.139491
C	-4.182577	-1.413857	-0.777260
C	-5.127792	-0.450455	-0.429130
C	1.115996	-0.572696	0.499829
C	-4.601896	-2.730086	-1.363051
C	2.939243	0.065815	-0.629556
C	3.056544	-1.673544	0.764761
C	3.590367	1.043673	-1.572459
C	4.142563	2.237112	-0.826918
H	-1.500067	1.181828	2.355197
H	-0.641156	1.028450	-0.543907
H	-2.633959	3.011558	0.213367
H	-3.302557	2.657789	1.799305
H	0.658337	2.292422	1.838531
H	-0.559016	3.496284	2.234693
H	-0.108703	3.225445	0.551714
H	-0.529681	-1.075675	1.519873
H	-2.084309	-1.882706	-0.812956
H	-5.510535	1.491743	0.406688
H	-4.474095	-3.542145	-0.644384
H	-5.649823	-2.720299	-1.660699
H	-4.007545	-2.986963	-2.240626
H	2.856815	1.366399	-2.314088
H	4.890075	1.935857	-0.092310
H	3.340686	2.755599	-0.301768
H	4.596527	2.946193	-1.519387
H	4.745945	-2.754151	1.108649
H	3.350918	-3.272582	1.993545
H	-6.178317	-0.654704	-0.599991

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	1.392016
N2	H30	1.009480
N2	C17	1.339845
N2	C8	1.439357
N3	C19	1.322033
N3	C17	1.341660
N4	C17	1.333137
N4	C20	1.328709
N5	C19	1.315306
N5	C20	1.346016
N6	H40	1.005179
N6	H41	1.005087
N6	C20	1.332839
C7	C8	1.544126
C7	C9	1.536183
C7	H23	1.096318
C7	C12	1.514451
C8	H24	1.093103
C8	C10	1.509442
C9	H26	1.091081
C9	C11	1.501826
C9	H25	1.096028
C10	C13	1.382596
C10	C11	1.391967
C11	C14	1.383705
C12	H27	1.091294
C12	H29	1.091979
C12	H28	1.091244
C13	C15	1.397624
C13	H31	1.084653
C14	H32	1.083478
C14	C16	1.392154
C15	C18	1.500479
C15	C16	1.393833
C16	H42	1.083750
C18	H33	1.091904
C18	H34	1.089422
C18	H35	1.090586
C19	C21	1.506398
C21	C22	1.511638
C21	H36	1.091909
C22	H38	1.089779
C22	H39	1.090134
C22	H37	1.090494

Solvation input


CPCM Dielectric	-0.03203089Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-995.53345586	Eh
Nuclear Repulsion	1773.79760218	Eh
Electronic Energy	-2769.33105804	Eh
One Electron Energy	-4878.29711824	Eh
Two Electron Energy	2108.96606020	Eh
Potential Energy	-1986.74442479	Eh
Kinetic Energy	991.21096892	Eh
Virial Ratio	2.00436081
Dispersion correction	-0.018515688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.70045	15.64571	-1.05474
y	7.82446	-7.87027	-0.04581
z	5.35542	-3.97671	1.37871
μ [Debye]			4.41383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53345586	Eh
Final Single Point Energy	-995.55197155
CPCM Dielectric	-0.03203089	Eh
Nuclear Repulsion	1773.79760218	Eh
Dispersion correction	-0.018515688	Eh

Report data

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