nuarimol_CONF1_gas

Title:	nuarimol_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435923
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_CONF1_gas
Cl	0.973906	2.598896	1.305540
F	4.762939	-1.375358	-1.060521
O	-0.511172	-0.006281	2.056710
N	-3.243760	-2.623249	0.805520
N	-1.897232	-3.147314	-1.062985
C	-0.448137	-0.097434	0.654058
C	0.975674	-0.387836	0.181919
C	-0.987152	1.190139	0.009776
C	-1.333871	-1.286952	0.314221
C	1.468365	0.078685	-1.030674
C	1.788876	-1.205378	0.961197
C	-0.412588	2.437786	0.266877
C	-2.077308	1.178519	-0.855624
C	-2.449543	-1.601160	1.085527
C	-1.105501	-2.126098	-0.767614
C	2.745430	-0.251559	-1.459818
C	3.067926	-1.541062	0.550614
C	-0.895865	3.605154	-0.299546
C	-2.574111	2.337024	-1.433782
C	3.529186	-1.055777	-0.658039
C	-1.984288	3.555943	-1.154558
C	-2.927492	-3.343764	-0.258475
H	0.857510	0.712181	-1.660974
H	1.420161	-1.592202	1.901786
H	-2.558133	0.240477	-1.091831
H	0.071964	0.700870	2.352920
H	-2.710667	-1.011179	1.955485
H	-0.254497	-1.975320	-1.423085
H	3.127237	0.115965	-2.402610
H	3.699085	-2.174605	1.159143
H	-0.419499	4.548086	-0.069310
H	-3.423814	2.278920	-2.100188
H	-2.361831	4.468095	-1.596295
H	-3.579090	-4.178133	-0.493298

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	1.739869
F2	C20	1.336514
O3	C6	1.407023
O3	H26	0.963250
N4	C14	1.324330
N4	C22	1.323349
N5	C15	1.325505
N5	C22	1.321841
C6	C7	1.527903
C6	C9	1.521502
C6	C8	1.537362
C7	C11	1.391742
C7	C10	1.389521
C8	C13	1.391938
C8	C12	1.397443
C9	C14	1.392251
C9	C15	1.388051
C10	C16	1.387127
C10	H23	1.082469
C11	C17	1.384641
C11	H24	1.081800
C12	C18	1.384608
C13	H25	1.080236
C13	C19	1.386800
C14	H27	1.083093
C15	H28	1.084705
C16	H29	1.081530
C16	C20	1.379815
C17	H30	1.081687
C17	C20	1.381703
C18	C21	1.384966
C18	H31	1.081228
C19	H32	1.081420
C19	C21	1.382614
C21	H33	1.081523
C22	H34	1.084386

Total SCF energy

	Value	Units
Total Energy	-1399.86952657	Eh
Nuclear Repulsion	1897.94415387	Eh
Electronic Energy	-3297.81368045	Eh
One Electron Energy	-5686.44793334	Eh
Two Electron Energy	2388.63425289	Eh
Potential Energy	-2795.26588468	Eh
Kinetic Energy	1395.39635810	Eh
Virial Ratio	2.00320566
Dispersion correction	-0.019324582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36997	11.33658	-0.03339
y	-0.39010	1.76519	1.37509
z	-4.14263	3.81756	-0.32507
μ [Debye]			3.59253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.86952657	Eh
Final Single Point Energy	-1399.88885115
Nuclear Repulsion	1897.94415387	Eh
Dispersion correction	-0.019324582	Eh

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