cinidon-ethyl_CONF38_gas

Title:	cinidon-ethyl_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364352
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
cinidon-ethyl_CONF38_gas
Cl	-2.658790	2.963340	-0.173173
Cl	-3.229710	0.155755	1.693509
O	3.480079	1.061920	1.835960
O	2.499580	-0.760880	-2.225602
O	-5.195577	-1.491928	0.497464
O	-4.332511	-1.662402	-1.556941
N	2.619861	0.327605	-0.184747
C	6.768784	-1.773544	0.499790
C	6.782257	-1.694719	-1.027179
C	6.002832	-0.603680	1.121196
C	5.370557	-1.772601	-1.613144
C	4.740449	-0.387414	0.371132
C	4.458857	-0.910061	-0.820942
C	3.584429	0.432310	0.821815
C	3.093088	-0.481807	-1.222516
C	1.357053	0.950652	-0.162204
C	0.217198	0.214191	-0.443381
C	1.246471	2.303100	0.133311
C	-1.041502	0.805827	-0.436784
C	0.002003	2.903760	0.145590
C	-1.133517	2.163388	-0.142312
C	-2.206289	-0.025426	-0.770731
C	-3.188939	-0.365547	0.059247
C	-4.293445	-1.241584	-0.432389
C	-6.291192	-2.335560	0.125642
C	-7.129805	-2.572846	1.357628
H	6.602969	0.311776	1.092720
H	5.790778	-0.785080	2.177283
H	4.999131	-2.802694	-1.597172
H	5.360731	-1.472205	-2.663423
H	6.300905	-2.712932	0.807982
H	7.789015	-1.794562	0.885044
H	7.247420	-0.754061	-1.335909
H	7.398260	-2.494656	-1.440059
H	0.292935	-0.841313	-0.664824
H	2.125285	2.893797	0.346916
H	-0.087837	3.957590	0.367446
H	-2.250522	-0.436369	-1.773580
H	-6.872582	-1.851954	-0.662835
H	-5.911561	-3.275855	-0.279807
H	-7.526580	-1.641701	1.759900
H	-7.972970	-3.214370	1.102554
H	-6.556895	-3.068651	2.140430

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	C21	1.722595
Cl2	C23	1.715876
O3	C14	1.198244
O4	C15	1.198464
O5	C24	1.319523
O5	C25	1.431900
O6	C24	1.201346
N7	C15	1.398591
N7	C16	1.408325
N7	C14	1.398042
C8	H32	1.090749
C8	H31	1.093775
C8	C9	1.529062
C8	C10	1.530167
C9	C11	1.530463
C9	H34	1.090793
C9	H33	1.093859
C10	C12	1.484243
C10	H27	1.095005
C10	H28	1.092334
C11	C13	1.484169
C11	H30	1.092438
C11	H29	1.095127
C12	C14	1.487093
C12	C13	1.331726
C13	C15	1.486603
C16	C18	1.388767
C16	C17	1.385895
C17	H35	1.081139
C17	C19	1.390828
C18	H36	1.080215
C18	C20	1.381899
C19	C21	1.392175
C19	C22	1.469432
C20	C21	1.385801
C20	H37	1.080671
C22	H38	1.084683
C22	C23	1.330469
C23	C24	1.493010
C25	H40	1.092091
C25	H39	1.092513
C25	C26	1.509094
C26	H43	1.089416
C26	H41	1.089167
C26	H42	1.089744

Total SCF energy

	Value	Units
Total Energy	-2010.45859089	Eh
Nuclear Repulsion	2517.16759574	Eh
Electronic Energy	-4527.62618663	Eh
One Electron Energy	-7760.89828510	Eh
Two Electron Energy	3233.27209847	Eh
Potential Energy	-4015.13121743	Eh
Kinetic Energy	2004.67262655	Eh
Virial Ratio	2.00288624
Dispersion correction	-0.020604746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.27934	-21.94104	1.33830
y	-22.86074	22.04998	-0.81076
z	-1.78727	2.05156	0.26429
μ [Debye]			4.03357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.45859089	Eh
Final Single Point Energy	-2010.47919563
Nuclear Repulsion	2517.16759574	Eh
Dispersion correction	-0.020604746	Eh

Report data

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