nuarimol_CONF14_water

Title:	nuarimol_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435911
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_CONF14_water
Cl	-0.324460	0.569180	-2.195126
F	5.115940	-0.680165	0.048919
O	-0.556494	-0.174881	2.298164
N	-1.872969	-3.490369	0.197453
N	-3.310995	-1.894787	-0.785855
C	-0.428549	-0.089651	0.893488
C	1.062526	-0.299078	0.626859
C	-0.791510	1.317261	0.396302
C	-1.325280	-1.171783	0.313387
C	1.565541	-1.201585	-0.300660
C	1.964614	0.478679	1.352488
C	-0.735840	1.701372	-0.945421
C	-1.134946	2.304850	1.316612
C	-1.080402	-2.509402	0.604802
C	-2.500484	-0.924630	-0.377152
C	2.932857	-1.339944	-0.501177
C	3.330907	0.357119	1.165580
C	-1.014479	2.997447	-1.351076
C	-1.415333	3.605594	0.926592
C	3.792886	-0.556902	0.237731
C	-1.354930	3.956087	-0.411173
C	-2.945267	-3.130322	-0.492280
H	0.905346	-1.814796	-0.897136
H	1.612441	1.203951	2.073831
H	-1.174891	2.067381	2.369598
H	-1.492053	-0.135736	2.533273
H	-0.218495	-2.805817	1.191451
H	-2.824502	0.085144	-0.598278
H	3.312374	-2.047178	-1.226102
H	4.021677	0.966029	1.733015
H	-0.963133	3.255792	-2.399773
H	-1.676260	4.340819	1.675295
H	-1.568959	4.966747	-0.730395
H	-3.590304	-3.927214	-0.840742

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	1.735758
F2	C20	1.342131
O3	C6	1.413064
O3	H26	0.965442
N4	C14	1.325289
N4	C22	1.324835
N5	C22	1.321548
N5	C15	1.328597
C6	C8	1.535687
C6	C7	1.529135
C6	C9	1.520412
C7	C10	1.388465
C7	C11	1.394706
C8	C12	1.396732
C8	C13	1.392929
C9	C14	1.390724
C9	C15	1.385292
C10	C16	1.388850
C10	H23	1.080587
C11	C17	1.384366
C11	H24	1.081841
C12	C18	1.386364
C13	C19	1.386603
C13	H25	1.080170
C14	H27	1.083929
C15	H28	1.083295
C16	H29	1.081540
C16	C20	1.377966
C17	H30	1.081627
C17	C20	1.381942
C18	H31	1.081270
C18	C21	1.385033
C19	H32	1.081293
C19	C21	1.384236
C21	H33	1.081270
C22	H34	1.082837

Solvation input


CPCM Dielectric	-0.02878753Eh
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	-1399.88239222	Eh
Nuclear Repulsion	1912.30246150	Eh
Electronic Energy	-3312.18485372	Eh
One Electron Energy	-5715.77802299	Eh
Two Electron Energy	2403.59316926	Eh
Potential Energy	-2795.26129011	Eh
Kinetic Energy	1395.37889789	Eh
Virial Ratio	2.00322743
Dispersion correction	-0.019548431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.75932	7.06206	-0.69727
y	5.57320	-3.81292	1.76027
z	7.56962	-6.91205	0.65757
μ [Debye]			5.09447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88239222	Eh
Final Single Point Energy	-1399.90194065
CPCM Dielectric	-0.02878753	Eh
Nuclear Repulsion	1912.3024615	Eh
Dispersion correction	-0.019548431	Eh

Report data

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