nuarimol_CONF2_octanol

Title:	nuarimol_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212692
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_CONF2_octanol
Cl	-2.646442	1.306668	1.570648
F	5.003427	-1.477258	-1.602598
O	0.328071	0.390693	1.986732
N	-2.630190	-2.179127	-0.683517
N	-1.705582	-3.121731	1.270305
C	0.078935	0.130450	0.627907
C	1.414791	-0.315772	0.034887
C	-0.445184	1.401322	-0.060118
C	-0.903717	-1.025615	0.479461
C	2.612602	-0.048149	0.689011
C	1.461571	-0.979606	-1.189052
C	-1.653897	1.995585	0.314621
C	0.279442	2.048809	-1.057414
C	-1.817686	-1.138081	-0.557103
C	-0.891683	-2.081831	1.381144
C	3.827625	-0.441695	0.143633
C	2.664926	-1.368164	-1.753653
C	-2.128857	3.152099	-0.280682
C	-0.176687	3.211171	-1.661800
C	3.833628	-1.094843	-1.070432
C	-1.385658	3.763458	-1.277578
C	-2.537089	-3.119753	0.240456
H	2.626047	0.472148	1.635383
H	0.554056	-1.202324	-1.734448
H	1.227756	1.643549	-1.379033
H	-0.492507	0.624733	2.434331
H	-1.903302	-0.368662	-1.317742
H	-0.207658	-2.092728	2.222119
H	4.754200	-0.238349	0.664333
H	2.687586	-1.881073	-2.706073
H	-3.071956	3.576276	0.035994
H	0.419645	3.679804	-2.432906
H	-1.754985	4.667482	-1.742634
H	-3.205296	-3.967675	0.147927

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	1.742801
F2	C20	1.340847
O3	C6	1.405774
O3	H26	0.963570
N4	C14	1.326620
N4	C22	1.321806
N5	C15	1.325183
N5	C22	1.323630
C6	C8	1.537269
C6	C7	1.528168
C6	C9	1.524509
C7	C11	1.393159
C7	C10	1.390774
C8	C12	1.398058
C8	C13	1.392452
C9	C15	1.388801
C9	C14	1.386525
C10	C16	1.388739
C10	H23	1.080051
C11	C17	1.384852
C11	H24	1.081963
C12	C18	1.384737
C13	C19	1.387235
C13	H25	1.080266
C14	H27	1.085314
C15	H28	1.084089
C16	C20	1.378620
C16	H29	1.082136
C17	C20	1.381072
C17	H30	1.081986
C18	C21	1.385607
C18	H31	1.081502
C19	C21	1.383567
C19	H32	1.081588
C21	H33	1.081637
C22	H34	1.083528

Solvation input


CPCM Dielectric	-0.02117778Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1399.88946158	Eh
Nuclear Repulsion	1896.37028412	Eh
Electronic Energy	-3296.25974570	Eh
One Electron Energy	-5683.62804272	Eh
Two Electron Energy	2387.36829702	Eh
Potential Energy	-2795.26522759	Eh
Kinetic Energy	1395.37576601	Eh
Virial Ratio	2.00323475
Dispersion correction	-0.019215625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48025	-0.50350	-0.02324
y	4.07685	-2.27799	1.79885
z	-4.53469	3.93233	-0.60236
μ [Debye]			4.82222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88946158	Eh
Final Single Point Energy	-1399.9086772
CPCM Dielectric	-0.02117778	Eh
Nuclear Repulsion	1896.37028412	Eh
Dispersion correction	-0.019215625	Eh

Report data

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