cinidon-ethyl_CONF6_water

Title:	cinidon-ethyl_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364311
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_CONF6_water
Cl	-2.580945	3.690970	0.725708
Cl	-2.048738	-1.552212	1.010074
O	3.500096	1.775336	-1.492998
O	1.818277	-1.168859	1.535160
O	-4.650699	-2.051826	0.105864
O	-5.203559	-0.013411	-0.634708
N	2.319631	0.498854	0.022829
C	6.339281	-1.741452	-0.923590
C	6.133203	-2.197696	0.519984
C	5.760526	-0.347236	-1.171229
C	4.650230	-2.298879	0.879920
C	4.427638	-0.244891	-0.529812
C	3.935532	-1.108327	0.359422
C	3.419965	0.817804	-0.765732
C	2.575863	-0.662886	0.746477
C	1.151442	1.274626	0.156268
C	-0.079559	0.694111	-0.098296
C	1.233472	2.598251	0.566630
C	-1.260362	1.411852	0.083981
C	0.075650	3.340723	0.713761
C	-1.153283	2.747971	0.480875
C	-2.572635	0.822594	-0.166297
C	-3.004361	-0.398203	0.157385
C	-4.403728	-0.793815	-0.173276
C	-5.980115	-2.563781	-0.123044
C	-6.223990	-2.904737	-1.573566
H	5.684813	-0.140013	-2.241029
H	6.417839	0.425129	-0.759701
H	4.514699	-2.380427	1.960726
H	4.206596	-3.202636	0.450445
H	7.401742	-1.743062	-1.168942
H	5.859414	-2.454477	-1.599501
H	6.613539	-3.163527	0.679782
H	6.618985	-1.489427	1.196810
H	-0.119762	-0.319082	-0.471047
H	2.190769	3.051926	0.784839
H	0.133428	4.372883	1.029736
H	-3.300118	1.457250	-0.658992
H	-6.028134	-3.458341	0.494082
H	-6.718252	-1.855025	0.254227
H	-6.232645	-2.024823	-2.214899
H	-5.477502	-3.604405	-1.949052
H	-7.199507	-3.384572	-1.656958

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	1.728412
Cl2	C23	1.723958
O3	C14	1.205074
O4	C15	1.204976
O5	C25	1.442860
O5	C24	1.312062
O6	C24	1.208999
N7	C16	1.408650
N7	C15	1.392466
N7	C14	1.390788
C8	C9	1.527918
C8	H31	1.090424
C8	H32	1.093404
C8	C10	1.529745
C9	H33	1.090453
C9	C11	1.529379
C9	H34	1.093491
C10	C12	1.482727
C10	H27	1.092312
C10	H28	1.094515
C11	C13	1.482945
C11	H29	1.092319
C11	H30	1.094549
C12	C13	1.333577
C12	C14	1.483369
C13	C15	1.482204
C16	C18	1.388204
C16	C17	1.384617
C17	C19	1.393798
C17	H35	1.080333
C18	H36	1.081598
C18	C20	1.383280
C19	C21	1.397929
C19	C22	1.460111
C20	H37	1.080987
C20	C21	1.384149
C22	C23	1.334729
C22	H38	1.083867
C23	C24	1.491333
C25	H40	1.090649
C25	H39	1.087836
C25	C26	1.509881
C26	H42	1.089848
C26	H41	1.088867
C26	H43	1.090334

Solvation input


CPCM Dielectric	-0.03951151Eh
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	-2010.47577236	Eh
Nuclear Repulsion	2536.69450745	Eh
Electronic Energy	-4547.17027981	Eh
One Electron Energy	-7800.32765680	Eh
Two Electron Energy	3253.15737699	Eh
Potential Energy	-4015.08591341	Eh
Kinetic Energy	2004.61014106	Eh
Virial Ratio	2.00292607
Dispersion correction	-0.021070488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.13171	-18.08164	2.05007
y	-22.27215	20.74373	-1.52842
z	-9.12225	8.97680	-0.14545
μ [Debye]			6.51019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47577236	Eh
Final Single Point Energy	-2010.49684284
CPCM Dielectric	-0.03951151	Eh
Nuclear Repulsion	2536.69450745	Eh
Dispersion correction	-0.021070488	Eh

Report data

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