cinidon-ethyl_CONF24_gas

Title:	cinidon-ethyl_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364358
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_CONF24_gas
Cl	-2.740619	3.528727	-0.275655
Cl	-1.912886	-1.471902	-1.674175
O	3.375095	1.639039	1.751205
O	1.984753	-0.987714	-1.704425
O	-5.035444	-0.557416	0.424374
O	-4.571751	-2.295009	-0.912559
N	2.326099	0.527853	0.012974
C	6.671841	-1.208535	0.468510
C	5.962775	-2.451724	-0.069699
C	5.733032	-0.332668	1.300484
C	4.803079	-2.090097	-0.999774
C	4.426729	-0.211024	0.606617
C	4.022464	-0.976388	-0.405543
C	3.363650	0.782623	0.912955
C	2.666164	-0.537007	-0.828884
C	1.115894	1.244962	-0.050462
C	-0.088044	0.562192	-0.010964
C	1.126441	2.629674	-0.151834
C	-1.303940	1.237926	-0.089074
C	-0.069111	3.321593	-0.204427
C	-1.268423	2.631226	-0.175519
C	-2.581617	0.532851	0.000448
C	-2.929049	-0.613789	-0.589809
C	-4.259115	-1.263511	-0.390450
C	-6.340426	-1.068654	0.714480
C	-6.312589	-2.136281	1.786688
H	6.164817	0.655516	1.473843
H	5.576353	-0.764706	2.294164
H	4.157451	-2.952088	-1.180459
H	5.173539	-1.787258	-1.984309
H	7.535624	-1.498351	1.068506
H	7.058993	-0.622459	-0.370115
H	6.673125	-3.090124	-0.596758
H	5.578852	-3.040009	0.768707
H	-0.088120	-0.511061	0.105143
H	2.060338	3.171909	-0.187863
H	-0.070513	4.399653	-0.279637
H	-3.340212	1.002533	0.613629
H	-6.903041	-0.199063	1.051835
H	-6.808031	-1.442856	-0.197488
H	-7.334873	-2.415136	2.044308
H	-5.798843	-3.034240	1.448927
H	-5.828503	-1.774320	2.693559

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	1.727106
Cl2	C23	1.716040
O3	C14	1.198433
O4	C15	1.197510
O5	C25	1.431260
O5	C24	1.328606
O6	C24	1.197634
N7	C16	1.408143
N7	C15	1.399391
N7	C14	1.396920
C8	H31	1.090921
C8	C9	1.529040
C8	H32	1.093921
C8	C10	1.529930
C9	H34	1.093801
C9	C11	1.529937
C9	H33	1.090845
C10	H28	1.094808
C10	C12	1.484142
C10	H27	1.092245
C11	C13	1.484189
C11	H30	1.094651
C11	H29	1.092022
C12	C14	1.487049
C12	C13	1.331796
C13	C15	1.487220
C16	C18	1.388458
C16	C17	1.384631
C17	H35	1.079515
C17	C19	1.393241
C18	H36	1.080500
C18	C20	1.382340
C19	C21	1.396431
C19	C22	1.462055
C20	C21	1.384121
C20	H37	1.080681
C22	H38	1.082617
C22	C23	1.335626
C23	C24	1.493639
C25	C26	1.513351
C25	H40	1.091040
C25	H39	1.089281
C26	H43	1.089849
C26	H41	1.090501
C26	H42	1.088277

Total SCF energy

	Value	Units
Total Energy	-2010.45950736	Eh
Nuclear Repulsion	2538.79390060	Eh
Electronic Energy	-4549.25340796	Eh
One Electron Energy	-7804.05288054	Eh
Two Electron Energy	3254.79947258	Eh
Potential Energy	-4015.11807200	Eh
Kinetic Energy	2004.65856464	Eh
Virial Ratio	2.00289373
Dispersion correction	-0.021057374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46698	-18.27860	1.18838
y	-16.90556	16.89789	-0.00766
z	12.36507	-11.50641	0.85866
μ [Debye]			3.72668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.45950736	Eh
Final Single Point Energy	-2010.48056473
Nuclear Repulsion	2538.7939006	Eh
Dispersion correction	-0.021057374	Eh

Report data

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