cinidon-ethyl_CONF39_octanol

Title:	cinidon-ethyl_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364337
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_CONF39_octanol
Cl	-2.847153	3.188156	-0.446096
Cl	-1.779876	-1.868879	-1.306711
O	3.337503	1.674691	1.741050
O	2.101454	-1.063741	-1.671919
O	-5.035165	-0.816216	0.460641
O	-4.312794	-2.803001	-0.267141
N	2.366779	0.480339	0.022736
C	6.532315	-1.478809	0.974320
C	6.435779	-1.807791	-0.514901
C	5.812613	-0.174490	1.322823
C	4.986646	-1.998508	-0.966745
C	4.506525	-0.126681	0.621277
C	4.141070	-0.933434	-0.375268
C	3.388227	0.806058	0.910174
C	2.764963	-0.573767	-0.796379
C	1.121914	1.134200	-0.064852
C	-0.042786	0.405486	0.110213
C	1.064079	2.493709	-0.339799
C	-1.292117	1.010158	-0.015754
C	-0.165742	3.121109	-0.431311
C	-1.326253	2.382528	-0.275826
C	-2.535809	0.262612	0.168009
C	-2.837145	-0.946980	-0.307679
C	-4.133315	-1.635191	-0.038345
C	-6.338192	-1.347409	0.770386
C	-7.215638	-0.192714	1.177988
H	6.412633	0.692243	1.026680
H	5.669414	-0.084389	2.402358
H	4.606197	-2.976214	-0.653251
H	4.911324	-1.982939	-2.056744
H	6.094840	-2.296410	1.554301
H	7.578691	-1.409004	1.274805
H	6.888990	-0.998646	-1.094917
H	7.008959	-2.709101	-0.736693
H	0.021743	-0.639916	0.376786
H	1.968753	3.066617	-0.493414
H	-0.216754	4.180341	-0.642509
H	-3.305746	0.752318	0.752282
H	-6.742395	-1.854219	-0.107761
H	-6.247033	-2.079517	1.575396
H	-8.208274	-0.571444	1.422008
H	-6.829760	0.319876	2.059665
H	-7.325694	0.532769	0.371731

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	1.729499
Cl2	C23	1.722144
O3	C14	1.203101
O4	C15	1.202867
O5	C25	1.440829
O5	C24	1.316450
O6	C24	1.203470
N7	C14	1.391760
N7	C15	1.393068
N7	C16	1.408863
C8	H32	1.090902
C8	C9	1.528178
C8	H31	1.093725
C8	C10	1.529926
C9	C11	1.529877
C9	H33	1.093862
C9	H34	1.090911
C10	H27	1.094966
C10	H28	1.092712
C10	C12	1.483347
C11	C13	1.482979
C11	H29	1.094956
C11	H30	1.092709
C12	C13	1.333233
C12	C14	1.484606
C13	C15	1.483363
C16	C18	1.388238
C16	C17	1.384990
C17	C19	1.393673
C17	H35	1.080782
C18	H36	1.081784
C18	C20	1.383642
C19	C21	1.397212
C19	C22	1.462656
C20	H37	1.081286
C20	C21	1.384364
C22	H38	1.083508
C22	C23	1.334240
C23	C24	1.492056
C25	C26	1.506443
C25	H40	1.091940
C25	H39	1.091503
C26	H43	1.090178
C26	H42	1.090415
C26	H41	1.090096

Solvation input


CPCM Dielectric	-0.03439219Eh
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	-2010.48748389	Eh
Nuclear Repulsion	2535.26376995	Eh
Electronic Energy	-4545.75125384	Eh
One Electron Energy	-7797.22821008	Eh
Two Electron Energy	3251.47695624	Eh
Potential Energy	-4015.09043803	Eh
Kinetic Energy	2004.60295415	Eh
Virial Ratio	2.00293551
Dispersion correction	-0.020935569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.77574	-16.45264	1.32310
y	-9.44153	10.08320	0.64167
z	9.87817	-8.96086	0.91732
μ [Debye]			4.40531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48748389	Eh
Final Single Point Energy	-2010.50841946
CPCM Dielectric	-0.03439219	Eh
Nuclear Repulsion	2535.26376995	Eh
Dispersion correction	-0.020935569	Eh

Report data

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