cinidon-ethyl_CONF37_octanol

Title:	cinidon-ethyl_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364339
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_CONF37_octanol
Cl	-2.658158	2.771951	0.910295
Cl	-3.359949	0.561859	-1.495443
O	3.413428	1.395077	-1.659162
O	2.588215	-1.193445	1.990859
O	-5.278908	-1.309177	-0.652534
O	-4.292077	-2.075315	1.199940
N	2.634993	0.264182	0.199259
C	7.105562	-1.005353	-0.515292
C	6.572631	-2.299427	0.099719
C	6.024541	-0.259144	-1.299682
C	5.448955	-2.032289	1.103219
C	4.762049	-0.259115	-0.521179
C	4.513675	-1.029145	0.538022
C	3.571485	0.586815	-0.782288
C	3.154729	-0.717096	1.042740
C	1.364204	0.855823	0.334356
C	0.236120	0.057652	0.448058
C	1.240399	2.239431	0.368501
C	-1.028143	0.622028	0.599985
C	-0.008803	2.813505	0.513215
C	-1.132552	2.011273	0.637844
C	-2.176079	-0.279933	0.754561
C	-3.220123	-0.382587	-0.064197
C	-4.313808	-1.351018	0.235093
C	-6.422321	-2.161094	-0.448876
C	-7.400983	-1.881388	-1.559577
H	5.850315	-0.735350	-2.269992
H	6.336672	0.764707	-1.519371
H	5.854233	-1.657729	2.048844
H	4.915793	-2.953853	1.349123
H	7.484803	-0.357435	0.280463
H	7.950105	-1.221088	-1.171130
H	6.197142	-2.950398	-0.695249
H	7.381134	-2.841740	0.591815
H	0.323435	-1.020183	0.405982
H	2.112701	2.875146	0.306479
H	-0.103359	3.889999	0.551226
H	-2.144927	-0.958064	1.600689
H	-6.103263	-3.205132	-0.457643
H	-6.863454	-1.947969	0.526818
H	-8.282165	-2.508105	-1.422256
H	-7.728942	-0.841521	-1.555189
H	-6.978251	-2.110147	-2.538243

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	1.726364
Cl2	C23	1.720464
O3	C14	1.202987
O4	C15	1.202820
O5	C25	1.440358
O5	C24	1.311888
O6	C24	1.206652
N7	C15	1.394451
N7	C16	1.408260
N7	C14	1.394469
C8	C9	1.528686
C8	H32	1.090834
C8	C10	1.529935
C8	H31	1.094005
C9	H34	1.090843
C9	H33	1.093951
C9	C11	1.530040
C10	H27	1.094819
C10	C12	1.483224
C10	H28	1.092685
C11	H29	1.094875
C11	H30	1.092708
C11	C13	1.483406
C12	C14	1.483650
C12	C13	1.332870
C13	C15	1.482852
C16	C18	1.389556
C16	C17	1.386571
C17	C19	1.392826
C17	H35	1.082184
C18	H36	1.081153
C18	C20	1.382392
C19	C21	1.393677
C19	C22	1.468055
C20	H37	1.081307
C20	C21	1.386333
C22	H38	1.084788
C22	C23	1.330763
C23	C24	1.491167
C25	H40	1.091787
C25	H39	1.091737
C25	C26	1.506543
C26	H43	1.090330
C26	H41	1.090006
C26	H42	1.090367

Solvation input


CPCM Dielectric	-0.03258837Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2010.48572240	Eh
Nuclear Repulsion	2515.34617172	Eh
Electronic Energy	-4525.83189413	Eh
One Electron Energy	-7757.51723225	Eh
Two Electron Energy	3231.68533813	Eh
Potential Energy	-4015.09637514	Eh
Kinetic Energy	2004.61065273	Eh
Virial Ratio	2.00293078
Dispersion correction	-0.020581411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.15594	-21.40347	1.75248
y	-21.17796	20.37860	-0.79936
z	-3.25885	2.76410	-0.49475
μ [Debye]			5.05487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.4857224	Eh
Final Single Point Energy	-2010.50630382
CPCM Dielectric	-0.03258837	Eh
Nuclear Repulsion	2515.34617172	Eh
Dispersion correction	-0.020581411	Eh

Report data

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