cinidon-ethyl_CONF40_octanol

Title:	cinidon-ethyl_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364336
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_CONF40_octanol
Cl	-2.808349	3.262205	0.560408
Cl	-1.890422	-1.669371	1.516805
O	3.389017	1.813469	-1.585350
O	2.008653	-1.249017	1.481433
O	-4.956990	-0.835940	-0.688924
O	-4.546539	-2.483657	0.765069
N	2.347091	0.465218	-0.028070
C	6.793750	-0.981353	-0.447563
C	6.134824	-2.319846	-0.116491
C	5.852225	-0.061593	-1.227293
C	4.904248	-2.144665	0.775132
C	4.506589	-0.096093	-0.604056
C	4.095396	-1.003531	0.281718
C	3.403505	0.867540	-0.842132
C	2.707756	-0.674242	0.689285
C	1.115337	1.136210	0.096375
C	-0.067496	0.439305	-0.091856
C	1.088182	2.486888	0.419770
C	-1.298870	1.072039	0.060803
C	-0.125348	3.140168	0.537954
C	-1.303228	2.434416	0.362238
C	-2.558300	0.351797	-0.134351
C	-2.900136	-0.816145	0.411801
C	-4.215763	-1.479729	0.189626
C	-6.289561	-1.326452	-0.931859
C	-6.930544	-0.426159	-1.955402
H	5.776875	-0.379413	-2.272206
H	6.234703	0.961578	-1.251031
H	5.199813	-1.954925	1.812125
H	4.302811	-3.056566	0.796934
H	7.093336	-0.485339	0.480224
H	7.705785	-1.144354	-1.023534
H	5.838155	-2.815454	-1.045332
H	6.851007	-2.980059	0.374675
H	-0.037343	-0.599788	-0.388827
H	2.006164	3.032556	0.591095
H	-0.150155	4.192432	0.785486
H	-3.293532	0.828097	-0.772330
H	-6.239404	-2.355870	-1.291041
H	-6.851266	-1.317959	0.004220
H	-6.985956	0.606158	-1.608914
H	-6.396639	-0.448706	-2.905620
H	-7.948918	-0.769547	-2.138182

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	1.729131
Cl2	C23	1.722948
O3	C14	1.203065
O4	C15	1.202751
O5	C25	1.440613
O5	C24	1.317472
O6	C24	1.203503
N7	C15	1.393932
N7	C16	1.408167
N7	C14	1.393044
C8	C9	1.528187
C8	H32	1.090926
C8	H31	1.093879
C8	C10	1.529839
C9	H34	1.090891
C9	H33	1.093794
C9	C11	1.529705
C10	C12	1.483358
C10	H27	1.094774
C10	H28	1.092580
C11	H29	1.094858
C11	H30	1.092596
C11	C13	1.483201
C12	C14	1.483935
C12	C13	1.333086
C13	C15	1.483269
C16	C18	1.389119
C16	C17	1.385713
C17	C19	1.392817
C17	H35	1.081118
C18	H36	1.081571
C18	C20	1.383256
C19	C21	1.395333
C19	C22	1.463898
C20	H37	1.081271
C20	C21	1.384328
C22	H38	1.083718
C22	C23	1.333875
C23	C24	1.490161
C25	H40	1.091709
C25	H39	1.091434
C25	C26	1.506329
C26	H42	1.090173
C26	H41	1.090322
C26	H43	1.090142

Solvation input


CPCM Dielectric	-0.03439400Eh
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	-2010.48785425	Eh
Nuclear Repulsion	2535.86950258	Eh
Electronic Energy	-4546.35735684	Eh
One Electron Energy	-7798.46559782	Eh
Two Electron Energy	3252.10824098	Eh
Potential Energy	-4015.09355971	Eh
Kinetic Energy	2004.60570546	Eh
Virial Ratio	2.00293432
Dispersion correction	-0.020989829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79331	-17.27220	1.52112
y	-10.91243	11.36885	0.45642
z	-13.13162	11.84164	-1.28999
μ [Debye]			5.20056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48785425	Eh
Final Single Point Energy	-2010.50884408
CPCM Dielectric	-0.034394	Eh
Nuclear Repulsion	2535.86950258	Eh
Dispersion correction	-0.020989829	Eh

Report data

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