zoxamide_CONF10_gas

Title:	zoxamide_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396461
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_CONF10_gas
Cl	-5.636089	0.346451	-1.106435
Cl	3.620796	-1.234800	2.640536
Cl	4.200570	1.299435	-2.110196
O	-2.675920	1.919739	-0.296701
O	-0.845811	-0.240170	-1.587827
N	-1.225417	-0.282918	0.629892
C	-2.669945	-0.343049	0.454627
C	-3.338907	-0.013846	1.802717
C	-3.072873	-1.734618	-0.029491
C	-3.052775	0.801945	-0.517169
C	-3.056661	-0.999255	2.930012
C	-0.414036	-0.221611	-0.450420
C	-3.952226	0.517029	-1.701276
C	1.049183	-0.134630	-0.172841
C	1.863059	0.451926	-1.131719
C	1.618049	-0.649373	0.982146
C	3.837131	0.039292	0.247641
C	2.986929	-0.557566	1.177998
C	3.222170	0.539060	-0.904726
C	5.316874	0.153567	0.430920
H	-3.029461	0.990992	2.101977
H	-4.416778	0.040008	1.636824
H	-2.637831	-1.972114	-0.998067
H	-2.719703	-2.486800	0.673919
H	-4.155834	-1.829197	-0.104826
H	-0.871266	0.051974	1.510661
H	-3.468906	-1.986810	2.728237
H	-3.513205	-0.642628	3.852843
H	-1.991029	-1.123930	3.129581
H	-3.685176	-0.396381	-2.224645
H	-3.924799	1.359396	-2.387701
H	1.431918	0.839256	-2.044156
H	1.015587	-1.158203	1.722588
H	5.623731	1.200065	0.438775
H	5.651521	-0.302088	1.357110
H	5.845385	-0.326754	-0.392803

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	1.793970
Cl2	C18	1.731892
Cl3	C19	1.728755
O4	C10	1.200037
O5	C12	1.216745
N6	C12	1.352469
N6	H26	1.006643
N6	C7	1.456364
C7	C8	1.540530
C7	C10	1.549825
C7	C9	1.527477
C8	H21	1.093166
C8	H22	1.091891
C8	C11	1.523643
C9	H24	1.088711
C9	H23	1.088028
C9	H25	1.089690
C10	C13	1.514034
C11	H29	1.091303
C11	H28	1.089602
C11	H27	1.089001
C12	C14	1.491853
C13	H31	1.086975
C13	H30	1.086070
C14	C15	1.387764
C14	C16	1.386565
C15	C19	1.380689
C15	H32	1.080948
C16	C18	1.385864
C16	H33	1.081722
C17	C20	1.495423
C17	C19	1.398533
C17	C18	1.394506
C20	H34	1.090587
C20	H36	1.090207
C20	H35	1.085098

Total SCF energy

	Value	Units
Total Energy	-2129.06106088	Eh
Nuclear Repulsion	1945.09316132	Eh
Electronic Energy	-4074.15422221	Eh
One Electron Energy	-6792.32495689	Eh
Two Electron Energy	2718.17073469	Eh
Potential Energy	-4252.89469417	Eh
Kinetic Energy	2123.83363329	Eh
Virial Ratio	2.00246132
Dispersion correction	-0.019635209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.69202	16.97958	0.28756
y	-7.91869	7.16965	-0.74904
z	10.84676	-9.90909	0.93768
μ [Debye]			3.13681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06106088	Eh
Final Single Point Energy	-2129.08069609
Nuclear Repulsion	1945.09316132	Eh
Dispersion correction	-0.019635209	Eh

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