zoxamide_CONF31_gas

Title:	zoxamide_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396451
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_CONF31_gas
Cl	-2.304704	0.289320	-2.379990
Cl	3.607992	-2.845511	-0.794945
Cl	3.628452	2.381572	0.623202
O	-4.623564	-0.857318	0.490358
O	-1.190612	-1.575199	0.980416
N	-1.422905	0.629915	0.563185
C	-2.850054	0.694963	0.832755
C	-3.320694	2.097002	0.377090
C	-3.104307	0.520024	2.330477
C	-3.618860	-0.373545	0.044996
C	-4.804964	2.388437	0.537094
C	-0.697169	-0.502206	0.688701
C	-3.171752	-0.865540	-1.327716
C	0.767698	-0.363610	0.426633
C	1.454631	0.827469	0.615694
C	1.461353	-1.488247	0.007823
C	3.544840	-0.224680	-0.080246
C	2.818383	-1.405787	-0.249276
C	2.813177	0.878524	0.362875
C	5.014582	-0.112391	-0.332917
H	-2.750173	2.822459	0.966526
H	-3.038004	2.252271	-0.666276
H	-2.581244	1.307231	2.874327
H	-4.162440	0.583523	2.569950
H	-2.745519	-0.442975	2.685874
H	-1.008483	1.409477	0.080668
H	-5.426146	1.741950	-0.081418
H	-5.004922	3.415794	0.234454
H	-5.140180	2.282987	1.567774
H	-4.058554	-1.191329	-1.866888
H	-2.524124	-1.729655	-1.182433
H	0.958609	1.711132	0.994146
H	0.938908	-2.426128	-0.117583
H	5.541921	0.159884	0.582038
H	5.437914	-1.041750	-0.699364
H	5.223762	0.666665	-1.066119

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	1.786828
Cl2	C18	1.730330
Cl3	C19	1.729623
O4	C10	1.200755
O5	C12	1.216510
N6	H26	1.006124
N6	C12	1.350609
N6	C7	1.453841
C7	C8	1.547529
C7	C10	1.534059
C7	C9	1.529189
C8	C11	1.521050
C8	H22	1.092078
C8	H21	1.095088
C9	H25	1.087384
C9	H24	1.086750
C9	H23	1.090441
C10	C13	1.525222
C11	H29	1.088940
C11	H28	1.089512
C11	H27	1.089206
C12	C14	1.494565
C13	H31	1.089598
C13	H30	1.087779
C14	C16	1.386134
C14	C15	1.387909
C15	H32	1.081723
C15	C19	1.382813
C16	C18	1.383629
C16	H33	1.080878
C17	C20	1.495524
C17	C19	1.395975
C17	C18	1.396898
C20	H34	1.090579
C20	H36	1.090078
C20	H35	1.084989

Total SCF energy

	Value	Units
Total Energy	-2129.06047100	Eh
Nuclear Repulsion	1984.66744712	Eh
Electronic Energy	-4113.72791812	Eh
One Electron Energy	-6871.34407402	Eh
Two Electron Energy	2757.61615589	Eh
Potential Energy	-4252.89677643	Eh
Kinetic Energy	2123.83630544	Eh
Virial Ratio	2.00245978
Dispersion correction	-0.020396712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.69741	26.20269	0.50528
y	11.00468	-9.69994	1.30475
z	9.94171	-10.17820	-0.23649
μ [Debye]			3.60685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.060471	Eh
Final Single Point Energy	-2129.08086771
Nuclear Repulsion	1984.66744712	Eh
Dispersion correction	-0.020396712	Eh

Report data

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