cinidon-ethyl_CONF49_octanol

Title:	cinidon-ethyl_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364332
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_CONF49_octanol
Cl	-2.724473	2.903402	-0.819422
Cl	-3.130531	1.215613	2.072837
O	2.266772	-0.748265	1.835879
O	3.387239	0.734295	-2.314295
O	-4.595209	-1.691573	-0.015018
O	-5.238286	-0.764031	1.914816
N	2.477136	0.177574	-0.267859
C	6.296467	-2.440063	0.559321
C	6.908049	-1.385331	-0.362450
C	5.132704	-1.879367	1.380733
C	5.895793	-0.856253	-1.380324
C	4.270306	-1.042795	0.510903
C	4.602336	-0.599940	-0.701806
C	2.904751	-0.560122	0.833795
C	3.468458	0.187506	-1.245851
C	1.232046	0.828569	-0.374375
C	0.059220	0.103972	-0.234159
C	1.180020	2.194249	-0.622172
C	-1.181527	0.731084	-0.313599
C	-0.045340	2.821859	-0.752083
C	-1.215562	2.094634	-0.597894
C	-2.389368	-0.089075	-0.144876
C	-3.284142	0.035029	0.833152
C	-4.480203	-0.841531	0.983597
C	-5.673045	-2.645144	0.025068
C	-5.551118	-3.516818	-1.197267
H	5.501816	-1.272069	2.213627
H	4.549743	-2.685265	1.833076
H	5.743628	-1.579081	-2.188426
H	6.262218	0.055262	-1.858438
H	5.939740	-3.281824	-0.041108
H	7.058556	-2.837897	1.230923
H	7.281482	-0.551591	0.239044
H	7.769116	-1.801517	-0.887308
H	0.096574	-0.963949	-0.060654
H	2.088416	2.773903	-0.715619
H	-0.087070	3.880659	-0.967727
H	-2.523886	-0.894788	-0.857401
H	-5.599185	-3.237012	0.939519
H	-6.627001	-2.114461	0.037880
H	-5.638752	-2.937887	-2.116933
H	-4.605487	-4.059184	-1.213471
H	-6.355858	-4.252091	-1.189595

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	1.726266
Cl2	C23	1.718777
O3	C14	1.202742
O4	C15	1.202974
O5	C24	1.316446
O5	C25	1.439665
O6	C24	1.203273
N7	C16	1.409038
N7	C14	1.393087
N7	C15	1.392583
C8	H32	1.090917
C8	C10	1.530830
C8	H31	1.093769
C8	C9	1.528448
C9	C11	1.529919
C9	H34	1.090928
C9	H33	1.093787
C10	H27	1.094882
C10	H28	1.092671
C10	C12	1.483303
C11	H30	1.092575
C11	C13	1.482941
C11	H29	1.094835
C12	C14	1.483905
C12	C13	1.333052
C13	C15	1.483825
C16	C18	1.388954
C16	C17	1.385721
C17	C19	1.392492
C17	H35	1.082569
C18	H36	1.081626
C18	C20	1.382852
C19	C21	1.393288
C19	C22	1.469697
C20	H37	1.081342
C20	C21	1.386380
C22	C23	1.331376
C22	H38	1.083956
C23	C24	1.490488
C25	H39	1.091780
C25	H40	1.091705
C25	C26	1.506249
C26	H42	1.090248
C26	H41	1.090241
C26	H43	1.090088

Solvation input


CPCM Dielectric	-0.03584408Eh
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	-2010.48562960	Eh
Nuclear Repulsion	2526.33269661	Eh
Electronic Energy	-4536.81832621	Eh
One Electron Energy	-7779.30689257	Eh
Two Electron Energy	3242.48856636	Eh
Potential Energy	-4015.10142447	Eh
Kinetic Energy	2004.61579487	Eh
Virial Ratio	2.00292816
Dispersion correction	-0.020678590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.40801	-24.96638	2.44163
y	-29.75249	27.83478	-1.91772
z	-7.73533	6.35222	-1.38311
μ [Debye]			8.63919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.4856296	Eh
Final Single Point Energy	-2010.50630819
CPCM Dielectric	-0.03584408	Eh
Nuclear Repulsion	2526.33269661	Eh
Dispersion correction	-0.020678590	Eh

Report data

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