cinidon-ethyl_CONF38_water

Title:	cinidon-ethyl_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364316
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_CONF38_water
Cl	-2.649200	2.961003	-0.241128
Cl	-3.235135	0.185136	1.650765
O	3.395992	0.951580	1.879003
O	2.547197	-0.706387	-2.270111
O	-5.177559	-1.507295	0.498325
O	-4.457902	-1.523101	-1.617294
N	2.610451	0.292149	-0.189118
C	6.770527	-1.775005	0.516730
C	6.811438	-1.650361	-1.005448
C	5.973862	-0.639137	1.160413
C	5.413758	-1.729818	-1.621867
C	4.726099	-0.416327	0.391532
C	4.475981	-0.904683	-0.823320
C	3.548604	0.365350	0.837710
C	3.120360	-0.471339	-1.236790
C	1.349239	0.919360	-0.181366
C	0.208920	0.183518	-0.465786
C	1.249220	2.276066	0.101253
C	-1.044777	0.787762	-0.473722
C	0.008801	2.887060	0.104332
C	-1.126836	2.148531	-0.187561
C	-2.217936	-0.028706	-0.813085
C	-3.213137	-0.340821	0.012596
C	-4.346301	-1.182758	-0.462576
C	-6.313045	-2.329010	0.158773
C	-7.085579	-2.587027	1.424946
H	6.558458	0.285975	1.173308
H	5.742805	-0.864580	2.203764
H	5.056227	-2.763988	-1.641207
H	5.424763	-1.394806	-2.661230
H	6.315596	-2.731294	0.788722
H	7.783803	-1.783788	0.919221
H	7.269816	-0.695858	-1.277690
H	7.441601	-2.433059	-1.428787
H	0.277605	-0.876910	-0.669597
H	2.131909	2.867877	0.299590
H	-0.069024	3.944256	0.316523
H	-2.250123	-0.442593	-1.814970
H	-6.926350	-1.807204	-0.577283
H	-5.963607	-3.261927	-0.285558
H	-7.444438	-1.662344	1.875329
H	-7.953823	-3.201065	1.188221
H	-6.487202	-3.125572	2.159006

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	1.726433
Cl2	C23	1.720672
O3	C14	1.204677
O4	C15	1.204789
O5	C24	1.311352
O5	C25	1.442165
O6	C24	1.208992
N7	C15	1.393032
N7	C16	1.408584
N7	C14	1.392790
C8	H32	1.090323
C8	H31	1.093357
C8	C9	1.527821
C8	C10	1.529444
C9	H34	1.090384
C9	C11	1.529639
C9	H33	1.093299
C10	C12	1.482476
C10	H27	1.094418
C10	H28	1.092151
C11	C13	1.482549
C11	H30	1.092076
C11	H29	1.094399
C12	C14	1.482089
C12	C13	1.333010
C13	C15	1.482043
C16	C18	1.389435
C16	C17	1.386609
C17	H35	1.082019
C17	C19	1.391736
C18	H36	1.081072
C18	C20	1.382737
C19	C21	1.392952
C19	C22	1.469044
C20	C21	1.385748
C20	H37	1.081085
C22	H38	1.084487
C22	C23	1.330259
C23	C24	1.489532
C25	H40	1.090812
C25	H39	1.090964
C25	C26	1.505515
C26	H43	1.089463
C26	H41	1.089341
C26	H42	1.089463

Solvation input


CPCM Dielectric	-0.03980074Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2010.47499747	Eh
Nuclear Repulsion	2517.51253435	Eh
Electronic Energy	-4527.98753182	Eh
One Electron Energy	-7761.87734184	Eh
Two Electron Energy	3233.88981002	Eh
Potential Energy	-4015.10113620	Eh
Kinetic Energy	2004.62613874	Eh
Virial Ratio	2.00291768
Dispersion correction	-0.020645746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.52337	-21.59829	1.92509
y	-22.87691	21.76996	-1.10695
z	-1.14483	1.52333	0.37850
μ [Debye]			5.72586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47499747	Eh
Final Single Point Energy	-2010.49564321
CPCM Dielectric	-0.03980074	Eh
Nuclear Repulsion	2517.51253435	Eh
Dispersion correction	-0.020645746	Eh

Report data

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