nuarimol_CONF3_water

Title:	nuarimol_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212679
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF3_water
Cl	0.207968	0.818526	-2.081515
F	5.065263	-0.844872	0.188877
O	-0.697926	-0.202015	2.260482
N	-2.119543	-3.435971	0.373134
N	-3.059467	-1.955200	-1.207630
C	-0.482753	-0.089591	0.866503
C	1.008643	-0.321934	0.600983
C	-0.896690	1.302879	0.374876
C	-1.372677	-1.171391	0.279446
C	1.520690	-1.471006	0.012087
C	1.903843	0.651388	1.041940
C	-0.601794	1.796464	-0.897815
C	-1.606060	2.144318	1.228598
C	-1.351821	-2.453464	0.820882
C	-2.282476	-0.980147	-0.746364
C	2.888197	-1.656175	-0.130900
C	3.272656	0.486455	0.908773
C	-0.973025	3.073235	-1.291991
C	-1.985182	3.422558	0.848044
C	3.741482	-0.673015	0.323710
C	-1.662803	3.892769	-0.413629
C	-2.932406	-3.135442	-0.628911
H	0.867595	-2.239319	-0.376219
H	1.543087	1.572031	1.486225
H	-1.870921	1.796767	2.216559
H	-0.042954	0.330786	2.728770
H	-0.694525	-2.700517	1.645718
H	-2.422690	-0.013273	-1.211374
H	3.276489	-2.553222	-0.594459
H	3.959262	1.248779	1.251705
H	-0.725915	3.423626	-2.284667
H	-2.531683	4.046143	1.542227
H	-1.948295	4.888914	-0.722995
H	-3.557321	-3.935337	-1.005687

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	1.735864
F2	C20	1.341682
O3	C6	1.414961
O3	H26	0.965484
N4	C14	1.324838
N4	C22	1.324824
N5	C15	1.329364
N5	C22	1.320618
C6	C8	1.533628
C6	C7	1.532562
C6	C9	1.518846
C7	C11	1.393981
C7	C10	1.389013
C8	C12	1.396543
C8	C13	1.392863
C9	C14	1.391869
C9	C15	1.384411
C10	C16	1.387375
C10	H23	1.080564
C11	C17	1.385130
C11	H24	1.084028
C12	C18	1.386842
C13	C19	1.386525
C13	H25	1.080282
C14	H27	1.083249
C15	H28	1.082007
C16	C20	1.378901
C16	H29	1.081828
C17	C20	1.380749
C17	H30	1.081743
C18	C21	1.385262
C18	H31	1.081315
C19	C21	1.384502
C19	H32	1.081393
C21	H33	1.081442
C22	H34	1.082733

Solvation input


CPCM Dielectric	-0.02784092Eh
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	-1399.88209287	Eh
Nuclear Repulsion	1912.57071234	Eh
Electronic Energy	-3312.45280521	Eh
One Electron Energy	-5716.25310345	Eh
Two Electron Energy	2403.80029825	Eh
Potential Energy	-2795.26406245	Eh
Kinetic Energy	1395.38196958	Eh
Virial Ratio	2.00322501
Dispersion correction	-0.019641711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72918	9.08501	0.35582
y	5.21148	-3.16054	2.05093
z	7.10966	-6.32751	0.78215
μ [Debye]			5.65211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88209287	Eh
Final Single Point Energy	-1399.90173458
CPCM Dielectric	-0.02784092	Eh
Nuclear Repulsion	1912.57071234	Eh
Dispersion correction	-0.019641711	Eh

Report data

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