cinidon-ethyl_CONF14_octanol

Title:	cinidon-ethyl_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364347
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_CONF14_octanol
Cl	-2.750011	3.433478	-0.491416
Cl	-1.934820	-1.000834	2.041018
O	3.391184	1.621026	1.452222
O	1.968821	-1.099584	-1.903117
O	-5.066524	-0.661726	-0.195057
O	-4.504954	-2.135455	1.394357
N	2.336573	0.461619	-0.242796
C	6.408333	-1.691905	0.694662
C	6.271430	-2.055165	-0.783253
C	5.767272	-0.340534	1.015749
C	4.807971	-2.174242	-1.213219
C	4.453496	-0.242790	0.334833
C	4.030321	-1.050013	-0.637757
C	3.386871	0.745989	0.626689
C	2.668343	-0.626510	-1.046239
C	1.120441	1.170764	-0.294782
C	-0.078475	0.490259	-0.149755
C	1.125020	2.545813	-0.490805
C	-1.296237	1.164296	-0.214827
C	-0.073745	3.235024	-0.538045
C	-1.267583	2.545656	-0.414016
C	-2.573937	0.452544	-0.137693
C	-2.935764	-0.485932	0.738103
C	-4.248964	-1.194861	0.688667
C	-6.361603	-1.261171	-0.394248
C	-6.297848	-2.438069	-1.337367
H	6.407044	0.482699	0.681661
H	5.649998	-0.209739	2.093917
H	4.377351	-3.120652	-0.870325
H	4.719989	-2.181466	-2.302134
H	5.935479	-2.467216	1.304364
H	7.461700	-1.671675	0.978576
H	6.762811	-1.290058	-1.391519
H	6.788568	-2.994105	-0.986804
H	-0.071140	-0.580571	-0.003301
H	2.053097	3.086319	-0.620479
H	-0.073273	4.306327	-0.684924
H	-3.311195	0.720699	-0.885023
H	-6.797502	-1.536967	0.566723
H	-6.964680	-0.459895	-0.817615
H	-7.311270	-2.801180	-1.514409
H	-5.874536	-2.153680	-2.301032
H	-5.716610	-3.265765	-0.931422

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	1.729685
Cl2	C23	1.721802
O3	C14	1.203002
O4	C15	1.203067
O5	C24	1.316664
O5	C25	1.440917
O6	C24	1.203431
N7	C16	1.408746
N7	C14	1.392838
N7	C15	1.392701
C8	H32	1.091145
C8	C9	1.528049
C8	H31	1.093817
C8	C10	1.529791
C9	C11	1.529955
C9	H33	1.093998
C9	H34	1.091088
C10	H27	1.094822
C10	H28	1.092386
C10	C12	1.482973
C11	C13	1.483168
C11	H29	1.094852
C11	H30	1.092487
C12	C13	1.332898
C12	C14	1.483426
C13	C15	1.483643
C16	C18	1.388959
C16	C17	1.386189
C17	H35	1.080824
C17	C19	1.393379
C18	H36	1.081799
C18	C20	1.383575
C19	C21	1.395942
C19	C22	1.464602
C20	C21	1.384146
C20	H37	1.081325
C22	C23	1.333670
C22	H38	1.083494
C23	C24	1.493157
C25	C26	1.509512
C25	H39	1.090659
C25	H40	1.088570
C26	H42	1.090285
C26	H43	1.089821
C26	H41	1.090971

Solvation input


CPCM Dielectric	-0.03270912Eh
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	-2010.48676968	Eh
Nuclear Repulsion	2532.24531065	Eh
Electronic Energy	-4542.73208033	Eh
One Electron Energy	-7791.03904606	Eh
Two Electron Energy	3248.30696573	Eh
Potential Energy	-4015.08610715	Eh
Kinetic Energy	2004.59933747	Eh
Virial Ratio	2.00293696
Dispersion correction	-0.020918241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.66248	-18.22827	1.43422
y	-19.29734	19.26233	-0.03501
z	-9.72132	8.29128	-1.43004
μ [Debye]			5.14877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48676968	Eh
Final Single Point Energy	-2010.50768792
CPCM Dielectric	-0.03270912	Eh
Nuclear Repulsion	2532.24531065	Eh
Dispersion correction	-0.020918241	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License