zoxamide_CONF70_gas

Title:	zoxamide_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396439
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_CONF70_gas
Cl	-4.873558	-2.098171	-1.661116
Cl	3.986349	-1.497528	-1.940949
Cl	3.659921	1.611235	2.480809
O	-2.779973	-1.759889	0.315788
O	-1.000790	0.232413	-1.408210
N	-1.283571	0.527362	0.807810
C	-2.729866	0.592147	0.704056
C	-3.167187	1.900781	0.019177
C	-3.309622	0.510136	2.118798
C	-3.210379	-0.695750	-0.019403
C	-2.599274	3.163276	0.652293
C	-0.522859	0.323930	-0.295352
C	-4.271197	-0.541588	-1.087124
C	0.949308	0.232737	-0.065732
C	1.577115	0.872454	0.992245
C	1.710069	-0.486875	-0.976019
C	3.748498	0.039766	0.263882
C	3.075721	-0.578781	-0.795078
C	2.951181	0.771930	1.142772
C	5.231536	-0.093111	0.405949
H	-2.880051	1.881019	-1.032130
H	-4.258933	1.957539	0.043292
H	-4.399062	0.535900	2.091865
H	-3.011882	-0.415961	2.610487
H	-2.978041	1.349412	2.730330
H	-0.889654	0.299923	1.705614
H	-1.510535	3.173679	0.624983
H	-2.911654	3.292152	1.688678
H	-2.945401	4.039059	0.104286
H	-3.843142	0.003316	-1.929313
H	-5.114139	0.040817	-0.712342
H	1.017925	1.484233	1.687524
H	1.233188	-0.972638	-1.815633
H	5.609114	0.438709	1.273198
H	5.516413	-1.141172	0.501943
H	5.740379	0.295577	-0.476499

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	1.765009
Cl2	C18	1.728109
Cl3	C19	1.731210
O4	C10	1.195824
O5	C12	1.214597
N6	C12	1.355372
N6	H26	1.006455
N6	C7	1.451458
C7	C8	1.540400
C7	C10	1.553372
C7	C9	1.531123
C8	H22	1.093486
C8	H21	1.089993
C8	C11	1.522253
C9	H24	1.089983
C9	H23	1.090077
C9	H25	1.090092
C10	C13	1.512987
C11	H27	1.089131
C11	H28	1.090084
C11	H29	1.089546
C12	C14	1.492755
C13	H30	1.090612
C13	H31	1.090967
C14	C15	1.386613
C14	C16	1.387523
C15	C19	1.385937
C15	H32	1.081841
C16	C18	1.380649
C16	H33	1.080894
C17	C18	1.398794
C17	C20	1.495741
C17	C19	1.394355
C20	H35	1.090322
C20	H34	1.085135
C20	H36	1.090282

Total SCF energy

	Value	Units
Total Energy	-2129.05952715	Eh
Nuclear Repulsion	1941.85316638	Eh
Electronic Energy	-4070.91269353	Eh
One Electron Energy	-6785.96870939	Eh
Two Electron Energy	2715.05601585	Eh
Potential Energy	-4252.90136514	Eh
Kinetic Energy	2123.84183799	Eh
Virial Ratio	2.00245672
Dispersion correction	-0.019230942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.35474	18.39151	0.03677
y	17.86134	-16.34255	1.51879
z	10.02672	-8.81822	1.20850
μ [Debye]			4.93432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.05952715	Eh
Final Single Point Energy	-2129.07875809
Nuclear Repulsion	1941.85316638	Eh
Dispersion correction	-0.019230942	Eh

Report data

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