nuarimol_CONF8_octanol

Title:	nuarimol_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435913
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_CONF8_octanol
Cl	-2.747179	1.186865	1.434998
F	4.970136	-1.649973	-1.529119
O	0.202395	0.452197	1.997015
N	-2.432179	-2.253005	-0.769724
N	-1.668859	-3.059987	1.309268
C	0.088521	0.198482	0.620906
C	1.426539	-0.264047	0.030785
C	-0.462078	1.457130	-0.057652
C	-0.850358	-0.988063	0.477863
C	2.555219	-0.383422	0.831053
C	1.521990	-0.640182	-1.309429
C	-1.719860	1.971113	0.279737
C	0.300556	2.203991	-0.952125
C	-1.660591	-1.183934	-0.629592
C	-0.896403	-1.990228	1.437264
C	3.757676	-0.849243	0.312131
C	2.710917	-1.101380	-1.845593
C	-2.205781	3.139907	-0.285493
C	-0.168550	3.381210	-1.516455
C	3.814697	-1.198157	-1.018844
C	-1.429592	3.846637	-1.189902
C	-2.400762	-3.140256	0.210060
H	2.519863	-0.127830	1.880674
H	0.662573	-0.571548	-1.964824
H	1.293072	1.869979	-1.217973
H	0.729892	1.247681	2.126285
H	-1.703816	-0.454475	-1.432301
H	-0.296654	-1.934995	2.337845
H	4.631462	-0.941032	0.943966
H	2.775116	-1.385121	-2.887908
H	-3.187326	3.501959	-0.011075
H	0.457784	3.929455	-2.207237
H	-1.812587	4.759824	-1.625428
H	-3.031864	-4.014418	0.102491

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	1.733510
F2	C20	1.341476
O3	C6	1.403928
O3	H26	0.963202
N4	C22	1.322187
N4	C14	1.325857
N5	C15	1.325691
N5	C22	1.323021
C6	C7	1.533776
C6	C8	1.532252
C6	C9	1.519817
C7	C10	1.388740
C7	C11	1.395264
C8	C12	1.400009
C8	C13	1.392657
C9	C15	1.388130
C9	C14	1.386109
C10	H23	1.080871
C10	C16	1.390026
C11	H24	1.082982
C11	C17	1.383374
C12	C18	1.386248
C13	H25	1.080429
C13	C19	1.387218
C14	H27	1.085505
C15	H28	1.083419
C16	C20	1.377130
C16	H29	1.082193
C17	H30	1.082151
C17	C20	1.382465
C18	C21	1.385602
C18	H31	1.081581
C19	C21	1.383288
C19	H32	1.081687
C21	H33	1.081794
C22	H34	1.083522

Solvation input


CPCM Dielectric	-0.02575246Eh
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	-1399.88791033	Eh
Nuclear Repulsion	1897.84960070	Eh
Electronic Energy	-3297.73751103	Eh
One Electron Energy	-5686.77381583	Eh
Two Electron Energy	2389.03630480	Eh
Potential Energy	-2795.26726150	Eh
Kinetic Energy	1395.37935117	Eh
Virial Ratio	2.00323106
Dispersion correction	-0.019248120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95488	-0.91774	1.03715
y	5.34215	-3.08131	2.26084
z	-4.24590	3.65189	-0.59401
μ [Debye]			6.50020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88791033	Eh
Final Single Point Energy	-1399.90715845
CPCM Dielectric	-0.02575246	Eh
Nuclear Repulsion	1897.8496007	Eh
Dispersion correction	-0.019248120	Eh

Report data

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