cinidon-ethyl_CONF26_octanol

Title:	cinidon-ethyl_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364345
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_CONF26_octanol
Cl	-2.744215	3.407449	-0.386041
Cl	-1.849003	-1.674320	-1.457857
O	3.382764	1.611847	1.792423
O	2.004567	-1.044547	-1.632172
O	-5.143337	-0.502870	0.155508
O	-4.492441	-2.493046	-0.639798
N	2.334861	0.455959	0.091611
C	6.774635	-1.051824	0.349298
C	6.113285	-2.334608	-0.152614
C	5.832118	-0.231023	1.231424
C	4.886491	-2.044687	-1.019033
C	4.490446	-0.179897	0.600830
C	4.079955	-0.970182	-0.391138
C	3.392029	0.755524	0.947432
C	2.697594	-0.583412	-0.764156
C	1.120082	1.164330	0.014471
C	-0.079152	0.476060	0.101774
C	1.126213	2.540581	-0.171693
C	-1.297703	1.139856	-0.031789
C	-0.072725	3.223661	-0.265400
C	-1.266881	2.526561	-0.204406
C	-2.579358	0.440950	0.053932
C	-2.913387	-0.732753	-0.486015
C	-4.261336	-1.353500	-0.330515
C	-6.503054	-0.942914	0.335573
C	-6.705450	-1.633882	1.662325
H	6.219939	0.778853	1.384749
H	5.747693	-0.675666	2.228355
H	4.281905	-2.944465	-1.155472
H	5.185578	-1.729005	-2.023864
H	7.681399	-1.290837	0.906772
H	7.084921	-0.445247	-0.506628
H	6.830203	-2.927600	-0.722222
H	5.812621	-2.945038	0.703785
H	-0.068022	-0.584956	0.305113
H	2.057252	3.084380	-0.256438
H	-0.073160	4.295492	-0.407568
H	-3.358518	0.946174	0.611512
H	-7.090574	-0.027798	0.282758
H	-6.800617	-1.580651	-0.497600
H	-7.762765	-1.878675	1.771916
H	-6.140753	-2.563015	1.735261
H	-6.426277	-0.988420	2.495373

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	1.729587
Cl2	C23	1.721609
O3	C14	1.203073
O4	C15	1.202657
O5	C25	1.440449
O5	C24	1.318224
O6	C24	1.203175
N7	C16	1.408342
N7	C15	1.394347
N7	C14	1.392757
C8	H31	1.090929
C8	C9	1.528016
C8	H32	1.093994
C8	C10	1.529771
C9	H34	1.093820
C9	C11	1.529627
C9	H33	1.090901
C10	H28	1.094855
C10	C12	1.483356
C10	H27	1.092595
C11	C13	1.483008
C11	H30	1.094894
C11	H29	1.092584
C12	C14	1.483801
C12	C13	1.333062
C13	C15	1.483124
C16	C18	1.388799
C16	C17	1.385460
C17	H35	1.080382
C17	C19	1.394034
C18	H36	1.081542
C18	C20	1.383052
C19	C22	1.462346
C19	C21	1.397747
C20	C21	1.384080
C20	H37	1.081219
C22	H38	1.083161
C22	C23	1.334428
C23	C24	1.492137
C25	C26	1.509527
C25	H40	1.090610
C25	H39	1.088764
C26	H43	1.090196
C26	H41	1.090802
C26	H42	1.089720

Solvation input


CPCM Dielectric	-0.03354695Eh
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	-2010.48638563	Eh
Nuclear Repulsion	2537.20862255	Eh
Electronic Energy	-4547.69500818	Eh
One Electron Energy	-7801.19429200	Eh
Two Electron Energy	3253.49928382	Eh
Potential Energy	-4015.09304336	Eh
Kinetic Energy	2004.60665774	Eh
Virial Ratio	2.00293311
Dispersion correction	-0.021082871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70601	-17.30387	1.40214
y	-13.79992	14.31970	0.51978
z	10.40983	-9.50316	0.90667
μ [Debye]			4.44503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48638563	Eh
Final Single Point Energy	-2010.5074685
CPCM Dielectric	-0.03354695	Eh
Nuclear Repulsion	2537.20862255	Eh
Dispersion correction	-0.021082871	Eh

Report data

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