cinidon-ethyl_CONF33_octanol

Title:	cinidon-ethyl_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364340
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_CONF33_octanol
Cl	-2.681397	2.827440	-0.490219
Cl	-3.304979	0.362515	1.643247
O	2.278178	-1.360422	1.393024
O	3.705057	1.578428	-1.772572
O	-5.291627	-1.336020	0.617541
O	-4.282667	-2.029111	-1.252645
N	2.630266	0.278594	-0.195091
C	6.569404	-2.264292	0.155572
C	7.175946	-0.908182	-0.201580
C	5.265743	-2.121846	0.944542
C	6.244633	-0.081863	-1.090672
C	4.433422	-1.056311	0.334347
C	4.859158	-0.173576	-0.569444
C	3.000647	-0.791024	0.617547
C	3.720537	0.693811	-0.957194
C	1.353274	0.872107	-0.230084
C	0.231009	0.095607	-0.470543
C	1.220012	2.240278	-0.029138
C	-1.041143	0.663728	-0.492091
C	-0.029505	2.827114	-0.105997
C	-1.150195	2.044717	-0.337848
C	-2.190783	-0.219675	-0.722074
C	-3.209715	-0.416005	0.111821
C	-4.311985	-1.351582	-0.254282
C	-6.438681	-2.170804	0.365459
C	-7.462588	-1.874018	1.429996
H	5.468656	-1.871131	1.990784
H	4.716994	-3.066621	0.963547
H	6.270660	-0.442291	-2.124173
H	6.565880	0.962038	-1.129003
H	6.373803	-2.825429	-0.762971
H	7.282890	-2.853031	0.733961
H	7.385408	-0.351204	0.716421
H	8.132857	-1.047969	-0.706571
H	0.329933	-0.968140	-0.645176
H	2.083175	2.856633	0.182206
H	-0.129101	3.896393	0.020733
H	-2.183207	-0.799786	-1.638594
H	-6.834099	-1.956251	-0.629400
H	-6.132875	-3.218951	0.392341
H	-8.336887	-2.504098	1.264871
H	-7.082868	-2.087118	2.429959
H	-7.790744	-0.834477	1.394499

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	1.726399
Cl2	C23	1.720591
O3	C14	1.203138
O4	C15	1.203174
O5	C24	1.311494
O5	C25	1.440883
O6	C24	1.206911
N7	C14	1.393429
N7	C16	1.408613
N7	C15	1.393520
C8	H32	1.090967
C8	C9	1.527902
C8	H31	1.094009
C8	C10	1.530456
C9	H34	1.090979
C9	H33	1.093995
C9	C11	1.529912
C10	H27	1.094831
C10	H28	1.092743
C10	C12	1.483395
C11	C13	1.483115
C11	H30	1.092885
C11	H29	1.094856
C12	C14	1.484393
C12	C13	1.333158
C13	C15	1.482959
C16	C18	1.389255
C16	C17	1.385731
C17	C19	1.393412
C17	H35	1.082516
C18	H36	1.081485
C18	C20	1.382598
C19	C21	1.393849
C19	C22	1.467980
C20	C21	1.386307
C20	H37	1.081359
C22	H38	1.084710
C22	C23	1.331221
C23	C24	1.491420
C25	H40	1.092178
C25	H39	1.091848
C25	C26	1.506555
C26	H43	1.090684
C26	H42	1.090653
C26	H41	1.090260

Solvation input


CPCM Dielectric	-0.03332093Eh
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	-2010.48550473	Eh
Nuclear Repulsion	2518.00462793	Eh
Electronic Energy	-4528.49013266	Eh
One Electron Energy	-7762.92697059	Eh
Two Electron Energy	3234.43683793	Eh
Potential Energy	-4015.09110535	Eh
Kinetic Energy	2004.60560062	Eh
Virial Ratio	2.00293320
Dispersion correction	-0.020610338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.03654	-21.32189	1.71465
y	-20.42919	19.69333	-0.73586
z	0.52342	-0.12363	0.39979
μ [Debye]			4.85032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48550473	Eh
Final Single Point Energy	-2010.50611507
CPCM Dielectric	-0.03332093	Eh
Nuclear Repulsion	2518.00462793	Eh
Dispersion correction	-0.020610338	Eh

Report data

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