zoxamide_CONF35_gas

Title:	zoxamide_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396449
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_CONF35_gas
Cl	-4.174839	2.066784	1.847705
Cl	3.508689	-1.386786	2.344606
Cl	4.214918	0.662291	-2.617380
O	-4.190074	0.881887	-1.090008
O	-0.911967	0.950039	-1.404699
N	-1.289507	-0.647345	0.132511
C	-2.725375	-0.727667	-0.113790
C	-3.346110	-1.336004	1.163410
C	-3.002627	-1.590031	-1.341473
C	-3.314287	0.677355	-0.298644
C	-4.852743	-1.538274	1.135073
C	-0.476752	0.131704	-0.617847
C	-2.868411	1.777584	0.657178
C	0.992468	-0.053806	-0.417606
C	1.837692	0.346404	-1.442918
C	1.537275	-0.582615	0.743332
C	3.789893	-0.374543	-0.163039
C	2.910133	-0.733271	0.857915
C	3.200816	0.172996	-1.306961
C	5.273263	-0.540848	-0.074253
H	-2.863440	-2.306364	1.328955
H	-3.079650	-0.712638	2.021130
H	-2.612238	-2.596711	-1.181230
H	-4.066342	-1.669142	-1.550600
H	-2.526826	-1.171859	-2.226879
H	-0.886034	-1.435442	0.612539
H	-5.176257	-1.990627	2.071853
H	-5.164497	-2.201507	0.329736
H	-5.392023	-0.598878	1.026606
H	-2.713593	2.697160	0.097903
H	-1.970926	1.537109	1.219182
H	1.427446	0.785229	-2.341532
H	0.916512	-0.851357	1.587646
H	5.641436	-1.155103	-0.896142
H	5.774464	0.424771	-0.149767
H	5.578888	-1.006016	0.857251

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	1.791018
Cl2	C18	1.730781
Cl3	C19	1.727718
O4	C10	1.197954
O5	C12	1.215821
N6	H26	1.007132
N6	C12	1.352969
N6	C7	1.459052
C7	C10	1.534625
C7	C9	1.525695
C7	C8	1.544871
C8	H21	1.096346
C8	C11	1.520414
C8	H22	1.093284
C9	H23	1.091552
C9	H24	1.086960
C9	H25	1.088668
C10	C13	1.524108
C11	H28	1.088869
C11	H27	1.089422
C11	H29	1.088601
C12	C14	1.494362
C13	H30	1.087372
C13	H31	1.085890
C14	C15	1.387745
C14	C16	1.387166
C15	C19	1.380819
C15	H32	1.080915
C16	C18	1.385845
C16	H33	1.081866
C17	C19	1.398345
C17	C20	1.495302
C17	C18	1.394636
C20	H36	1.085121
C20	H34	1.090120
C20	H35	1.090562

Total SCF energy

	Value	Units
Total Energy	-2129.06096443	Eh
Nuclear Repulsion	1948.66937061	Eh
Electronic Energy	-4077.73033504	Eh
One Electron Energy	-6799.11440354	Eh
Two Electron Energy	2721.38406850	Eh
Potential Energy	-4252.89005171	Eh
Kinetic Energy	2123.82908728	Eh
Virial Ratio	2.00246342
Dispersion correction	-0.019934421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.78057	22.03326	1.25269
y	-13.36960	11.93153	-1.43807
z	0.28802	0.55157	0.83959
μ [Debye]			5.29657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06096443	Eh
Final Single Point Energy	-2129.08089885
Nuclear Repulsion	1948.66937061	Eh
Dispersion correction	-0.019934421	Eh

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