zoxamide_CONF102_octanol

Title:	zoxamide_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396437
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF102_octanol
Cl	-3.178824	2.420456	-1.994609
Cl	3.554984	-1.845108	2.408032
Cl	3.863231	1.049371	-2.160157
O	-4.278573	-0.134867	-1.012055
O	-1.171627	-0.427318	-1.338376
N	-1.401855	-0.340240	0.894254
C	-2.850425	-0.494867	0.882338
C	-3.369744	0.105618	2.205731
C	-3.219552	-1.968616	0.756283
C	-3.439951	0.319063	-0.279516
C	-4.879473	0.088129	2.379157
C	-0.665323	-0.397090	-0.223771
C	-3.044235	1.782096	-0.341951
C	0.816561	-0.380619	-0.057522
C	1.575881	0.243245	-1.038662
C	1.449440	-1.012359	1.001872
C	3.636903	-0.387432	0.115349
C	2.833919	-1.012195	1.069636
C	2.952240	0.241532	-0.929754
C	5.130362	-0.377535	0.162731
H	-2.908165	-0.461417	3.019909
H	-3.001934	1.130890	2.304601
H	-4.296842	-2.124824	0.757877
H	-2.822968	-2.404370	-0.160352
H	-2.802027	-2.518552	1.600673
H	-0.948768	-0.251198	1.792031
H	-5.284090	-0.923599	2.377414
H	-5.398976	0.658051	1.607147
H	-5.140684	0.537393	3.337469
H	-2.040636	1.976676	0.026680
H	-3.739607	2.341331	0.289297
H	1.094296	0.734043	-1.873739
H	0.882371	-1.534236	1.761452
H	5.513292	0.643534	0.175085
H	5.520853	-0.886334	1.038534
H	5.547847	-0.868134	-0.717864

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	C13	1.776766
Cl2	C18	1.733489
Cl3	C19	1.731011
O4	C10	1.202478
O5	C12	1.224582
N6	H26	1.009564
N6	C12	1.340034
N6	C7	1.456848
C7	C8	1.543257
C7	C9	1.524494
C7	C10	1.536206
C8	H22	1.093729
C8	H21	1.094290
C8	C11	1.519758
C9	H24	1.089670
C9	H23	1.088557
C9	H25	1.090757
C10	C13	1.516890
C11	H27	1.089638
C11	H29	1.090152
C11	H28	1.091189
C12	C14	1.491271
C13	H31	1.093051
C13	H30	1.086720
C14	C15	1.388672
C14	C16	1.386343
C15	C19	1.380662
C15	H32	1.081740
C16	C18	1.386136
C16	H33	1.082074
C17	C20	1.494243
C17	C19	1.398785
C17	C18	1.394911
C20	H34	1.090582
C20	H35	1.085537
C20	H36	1.091068

Solvation input


CPCM Dielectric	-0.04037647Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.08913734	Eh
Nuclear Repulsion	1956.32817872	Eh
Electronic Energy	-4085.41731606	Eh
One Electron Energy	-6814.72676840	Eh
Two Electron Energy	2729.30945234	Eh
Potential Energy	-4252.86662244	Eh
Kinetic Energy	2123.77748510	Eh
Virial Ratio	2.00250104
Dispersion correction	-0.019662856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.93907	25.02362	1.08455
y	-5.92392	6.07275	0.14883
z	18.61328	-14.75103	3.86225
μ [Debye]			10.20378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08913734	Eh
Final Single Point Energy	-2129.1088002
CPCM Dielectric	-0.04037647	Eh
Nuclear Repulsion	1956.32817872	Eh
Dispersion correction	-0.019662856	Eh

Report data

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