cinidon-ethyl_CONF29_gas

Title:	cinidon-ethyl_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364355
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_CONF29_gas
Cl	-2.834643	3.248099	0.653048
Cl	-1.787128	-1.869431	1.288248
O	3.470319	2.001250	-1.345906
O	1.975762	-1.342425	1.370302
O	-4.986704	-0.760650	-0.588859
O	-4.453929	-2.640011	0.500622
N	2.357194	0.516426	0.039722
C	6.795448	-0.958367	-0.444158
C	6.111434	-2.309031	-0.230929
C	5.876539	0.041473	-1.150380
C	4.871268	-2.187436	0.656990
C	4.521914	-0.022260	-0.546206
C	4.086109	-0.995276	0.251694
C	3.439558	0.984959	-0.710834
C	2.689123	-0.694315	0.659663
C	1.117826	1.171526	0.175249
C	-0.056812	0.461914	-0.012677
C	1.068214	2.520091	0.503647
C	-1.300799	1.069553	0.144642
C	-0.155869	3.150273	0.628238
C	-1.325193	2.431258	0.452915
C	-2.549727	0.336797	-0.058318
C	-2.850408	-0.895591	0.359470
C	-4.172165	-1.544421	0.108971
C	-6.303107	-1.259224	-0.849258
C	-7.066213	-0.181033	-1.579487
H	5.807897	-0.183448	-2.219446
H	6.273921	1.056611	-1.087597
H	5.154252	-2.092153	1.710212
H	4.253626	-3.086254	0.598758
H	7.094766	-0.548303	0.524728
H	7.711790	-1.089245	-1.021567
H	5.819800	-2.722871	-1.200529
H	6.812271	-3.019591	0.209655
H	-0.013029	-0.576749	-0.301822
H	1.975997	3.083837	0.661323
H	-0.202187	4.200910	0.876939
H	-3.332233	0.866391	-0.586559
H	-6.239178	-2.172203	-1.444762
H	-6.791212	-1.517959	0.092866
H	-8.076776	-0.529864	-1.789220
H	-7.144223	0.726970	-0.982740
H	-6.596556	0.070738	-2.529696

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	1.727924
Cl2	C23	1.715097
O3	C14	1.198795
O4	C15	1.197472
O5	C25	1.431538
O5	C24	1.328434
O6	C24	1.197121
N7	C15	1.400142
N7	C16	1.408388
N7	C14	1.397988
C8	H32	1.090969
C8	C9	1.528933
C8	H31	1.093839
C8	C10	1.530628
C9	H33	1.093818
C9	H34	1.090955
C9	C11	1.530097
C10	C12	1.484620
C10	H27	1.094625
C10	H28	1.091952
C11	C13	1.483909
C11	H29	1.094731
C11	H30	1.092129
C12	C14	1.487645
C12	C13	1.331665
C13	C15	1.486131
C16	C18	1.388861
C16	C17	1.385150
C17	C19	1.393369
C17	H35	1.079047
C18	H36	1.080158
C18	C20	1.382401
C19	C21	1.396377
C19	C22	1.462171
C20	H37	1.080664
C20	C21	1.383849
C22	H38	1.082508
C22	C23	1.335566
C23	C24	1.493577
C25	C26	1.509325
C25	H40	1.092148
C25	H39	1.091899
C26	H42	1.089340
C26	H43	1.089433
C26	H41	1.089453

Total SCF energy

	Value	Units
Total Energy	-2010.46021534	Eh
Nuclear Repulsion	2537.03500404	Eh
Electronic Energy	-4547.49521938	Eh
One Electron Energy	-7800.53069529	Eh
Two Electron Energy	3253.03547591	Eh
Potential Energy	-4015.11659080	Eh
Kinetic Energy	2004.65637546	Eh
Virial Ratio	2.00289518
Dispersion correction	-0.020867986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04195	-16.86805	1.17390
y	-9.56805	9.82199	0.25394
z	-11.92652	11.19189	-0.73463
μ [Debye]			3.57861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46021534	Eh
Final Single Point Energy	-2010.48108332
Nuclear Repulsion	2537.03500404	Eh
Dispersion correction	-0.020867986	Eh

Report data

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