indaziflam_CONF103_water

Title:	indaziflam_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371583
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_CONF103_water
F	5.521721	-1.121646	0.756066
N	-0.126390	-0.169826	0.116771
N	2.031772	-0.876127	0.344324
N	1.539941	1.245360	-0.588131
N	3.787544	0.500378	-0.418643
N	3.274293	2.539236	-1.310936
C	-1.347039	1.782354	1.124841
C	-1.174831	0.814499	-0.072868
C	-2.391332	1.098711	2.028009
C	-2.510545	0.121234	-0.136253
C	-3.198114	0.280757	1.060476
C	-1.839596	3.139288	0.642550
C	-3.052407	-0.600308	-1.186370
C	-4.454184	-0.286787	1.208159
C	-4.315983	-1.175675	-1.052172
C	-5.001624	-1.006053	0.151760
C	1.177984	0.086795	-0.047378
C	-4.916089	-1.972883	-2.173136
C	3.302544	-0.597076	0.126458
C	2.851426	1.401727	-0.760153
C	4.273224	-1.681482	0.514171
C	4.399226	-2.721318	-0.576663
H	-0.396504	1.915826	1.644534
H	-0.957452	1.363210	-0.990182
H	-2.993504	1.820212	2.583747
H	-1.916148	0.450368	2.770164
H	-1.119888	3.600138	-0.036037
H	-1.988536	3.821049	1.480670
H	-2.790680	3.058330	0.111412
H	-0.353864	-1.009865	0.627076
H	-2.504387	-0.710641	-2.116020
H	-5.013886	-0.167721	2.128114
H	-6.003696	-1.996613	-2.111911
H	-4.642674	-1.564946	-3.146169
H	-4.568439	-3.007964	-2.150675
H	3.932856	-2.145996	1.441837
H	5.106587	-3.496962	-0.283434
H	4.736734	-2.274241	-1.512295
H	3.437545	-3.199877	-0.755862
H	4.255319	2.695153	-1.463888
H	2.616609	3.244687	-1.594495
H	-5.988640	-1.440168	0.261697

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	1.389487
N2	C17	1.339474
N2	H30	1.008871
N2	C8	1.450547
N3	C19	1.319165
N3	C17	1.345215
N4	C20	1.331929
N4	C17	1.328796
N5	C20	1.343643
N5	C19	1.317864
N6	C20	1.332706
N6	H40	1.005045
N6	H41	1.005294
C7	C9	1.540658
C7	C12	1.522001
C7	C8	1.549486
C7	H23	1.091518
C8	C10	1.506242
C8	H24	1.090781
C9	H25	1.091796
C9	H26	1.094049
C9	C11	1.502021
C10	C11	1.389374
C10	C13	1.384552
C11	C14	1.386228
C12	H27	1.091257
C12	H29	1.092347
C12	H28	1.090608
C13	C15	1.394877
C13	H31	1.084780
C14	H32	1.083402
C14	C16	1.390328
C15	C16	1.395825
C15	C18	1.500743
C16	H42	1.083855
C18	H34	1.089937
C18	H33	1.089587
C18	H35	1.092134
C19	C21	1.506147
C21	H36	1.091874
C21	C22	1.512301
C22	H38	1.090503
C22	H37	1.089939
C22	H39	1.089019

Solvation input


CPCM Dielectric	-0.03167597Eh
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	-995.53235035	Eh
Nuclear Repulsion	1767.49304406	Eh
Electronic Energy	-2763.02539441	Eh
One Electron Energy	-4865.70970835	Eh
Two Electron Energy	2102.68431393	Eh
Potential Energy	-1986.75727202	Eh
Kinetic Energy	991.22492167	Eh
Virial Ratio	2.00434556
Dispersion correction	-0.018294961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.11174	20.55231	-1.55943
y	1.40598	-0.94555	0.46043
z	-3.36025	2.93522	-0.42504
μ [Debye]			4.27179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53235035	Eh
Final Single Point Energy	-995.55064531
CPCM Dielectric	-0.03167597	Eh
Nuclear Repulsion	1767.49304406	Eh
Dispersion correction	-0.018294961	Eh

Report data

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