nuarimol_CONF4_water

Title:	nuarimol_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435907
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF4_water
Cl	-0.426478	0.527627	-2.199762
F	5.224251	-0.862975	-0.102836
O	-0.324742	-0.059480	2.321083
N	-3.359275	-2.075855	0.622934
N	-1.765830	-3.016300	-0.844089
C	-0.245279	-0.000570	0.910003
C	1.214447	-0.225381	0.532058
C	-0.812944	1.326976	0.390737
C	-1.190182	-1.101694	0.446955
C	2.015191	0.773345	-0.008305
C	1.811269	-1.437188	0.883161
C	-0.958292	1.625898	-0.966394
C	-1.269890	2.281954	1.296026
C	-2.476092	-1.150123	0.970352
C	-0.892125	-2.081872	-0.484897
C	3.370530	0.567450	-0.226776
C	3.158616	-1.666003	0.664118
C	-1.524440	2.815129	-1.399660
C	-1.834713	3.477616	0.877919
C	3.916138	-0.653209	0.108213
C	-1.965460	3.746306	-0.473842
C	-2.954558	-2.967388	-0.268840
H	1.602420	1.740973	-0.258789
H	1.224945	-2.224496	1.339855
H	-1.197417	2.091097	2.356722
H	0.343452	0.527345	2.695909
H	-2.814420	-0.414233	1.690814
H	0.076826	-2.130388	-0.964194
H	3.986999	1.350433	-0.648307
H	3.611336	-2.611813	0.931125
H	-1.620281	3.010402	-2.459137
H	-2.175828	4.192423	1.614574
H	-2.407799	4.672443	-0.814669
H	-3.668644	-3.729636	-0.554933

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.734999
F2	C20	1.341530
O3	H26	0.965060
O3	C6	1.414543
N4	C14	1.325779
N4	C22	1.324344
N5	C15	1.328734
N5	C22	1.321506
C6	C8	1.534360
C6	C7	1.524527
C6	C9	1.523066
C7	C11	1.395688
C7	C10	1.389474
C8	C12	1.397242
C8	C13	1.392958
C9	C14	1.389192
C9	C15	1.384895
C10	C16	1.388188
C10	H23	1.081400
C11	C17	1.384081
C11	H24	1.082681
C12	C18	1.386547
C13	C19	1.386884
C13	H25	1.080164
C14	H27	1.084004
C15	H28	1.082102
C16	H29	1.082028
C16	C20	1.378374
C17	H30	1.082037
C17	C20	1.381529
C18	H31	1.081577
C18	C21	1.385182
C19	H32	1.081651
C19	C21	1.384394
C21	H33	1.081460
C22	H34	1.082954

Solvation input


CPCM Dielectric	-0.02809455Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1399.88310226	Eh
Nuclear Repulsion	1911.18696501	Eh
Electronic Energy	-3311.07006727	Eh
One Electron Energy	-5713.51703450	Eh
Two Electron Energy	2402.44696724	Eh
Potential Energy	-2795.26318195	Eh
Kinetic Energy	1395.38007969	Eh
Virial Ratio	2.00322709
Dispersion correction	-0.019564155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04920	7.56133	0.51213
y	6.11974	-3.96342	2.15631
z	7.75932	-7.03327	0.72605
μ [Debye]			5.92796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88310226	Eh
Final Single Point Energy	-1399.90266642
CPCM Dielectric	-0.02809455	Eh
Nuclear Repulsion	1911.18696501	Eh
Dispersion correction	-0.019564155	Eh

Report data

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