zoxamide_CONF127_water

Title:	zoxamide_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396418
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_CONF127_water
Cl	-3.578963	-1.572454	-2.659133
Cl	3.595618	-2.401134	-1.331483
Cl	3.517326	2.310303	1.336307
O	-4.442198	-1.117515	0.094814
O	-1.316416	-1.520661	0.330770
N	-1.531392	0.702266	0.549518
C	-2.970692	0.654243	0.766313
C	-3.562549	2.046473	0.454546
C	-3.292244	0.224664	2.193918
C	-3.603774	-0.320029	-0.239684
C	-3.193137	3.142452	1.445006
C	-0.800337	-0.407446	0.397523
C	-3.248386	-0.114594	-1.699400
C	0.676079	-0.242938	0.270767
C	1.359607	0.846387	0.791338
C	1.384942	-1.247541	-0.375241
C	3.485601	-0.052954	-0.004722
C	2.754217	-1.133359	-0.506505
C	2.735538	0.924700	0.649488
C	4.968161	0.009919	-0.175487
H	-3.253192	2.351104	-0.548364
H	-4.649934	1.947610	0.427445
H	-2.982982	-0.801085	2.389007
H	-2.771610	0.867390	2.901631
H	-4.359546	0.302826	2.398383
H	-1.086298	1.607006	0.520451
H	-3.614893	4.088577	1.106554
H	-2.115575	3.289389	1.535555
H	-3.589803	2.947883	2.440335
H	-2.214770	0.178590	-1.858491
H	-3.876946	0.690804	-2.085787
H	0.845989	1.630927	1.330293
H	0.871123	-2.107485	-0.781976
H	5.397288	0.907872	0.257421
H	5.448725	-0.848453	0.295161
H	5.236064	-0.010318	-1.232380

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	1.776436
Cl2	C18	1.730837
Cl3	C19	1.732861
O4	C10	1.204503
O5	C12	1.228837
N6	H26	1.008716
N6	C12	1.337537
N6	C7	1.456328
C7	C9	1.525120
C7	C10	1.536889
C7	C8	1.544603
C8	C11	1.522710
C8	H21	1.092854
C8	H22	1.092206
C9	H23	1.088974
C9	H25	1.089518
C9	H24	1.088584
C10	C13	1.516336
C11	H29	1.088982
C11	H28	1.091297
C11	H27	1.089762
C12	C14	1.490951
C13	H31	1.092268
C13	H30	1.086107
C14	C16	1.388899
C14	C15	1.387384
C15	C19	1.385439
C15	H32	1.081563
C16	C18	1.380283
C16	H33	1.081179
C17	C19	1.395132
C17	C20	1.493686
C17	C18	1.397850
C20	H36	1.090506
C20	H34	1.085301
C20	H35	1.090529

Solvation input


CPCM Dielectric	-0.05047269Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.07983743	Eh
Nuclear Repulsion	1957.20371106	Eh
Electronic Energy	-4086.28354849	Eh
One Electron Energy	-6816.31787872	Eh
Two Electron Energy	2730.03433023	Eh
Potential Energy	-4252.85724252	Eh
Kinetic Energy	2123.77740509	Eh
Virial Ratio	2.00249670
Dispersion correction	-0.019436379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.05138	20.35271	1.30134
y	18.91147	-14.79062	4.12085
z	12.85025	-12.45429	0.39596
μ [Debye]			11.03025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07983743	Eh
Final Single Point Energy	-2129.09927381
CPCM Dielectric	-0.05047269	Eh
Nuclear Repulsion	1957.20371106	Eh
Dispersion correction	-0.019436379	Eh

Report data

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