cinidon-ethyl_CONF34_water

Title:	cinidon-ethyl_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364318
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_CONF34_water
Cl	-2.681899	2.793261	-0.697111
Cl	-3.424772	-0.393561	-1.476333
O	2.589730	-0.119987	2.150349
O	3.433188	0.431036	-2.288831
O	-5.300625	-1.419782	0.370852
O	-4.154740	-1.136319	2.267136
N	2.638353	0.307352	-0.121783
C	6.597721	-1.951323	1.021602
C	7.134314	-1.046533	-0.086356
C	5.434571	-1.301605	1.772860
C	6.074485	-0.761949	-1.152957
C	4.515815	-0.665934	0.798709
C	4.784589	-0.454435	-0.489427
C	3.155400	-0.157128	1.087135
C	3.589399	0.145347	-1.128723
C	1.363513	0.882840	-0.285897
C	0.251018	0.256953	0.255126
C	1.218672	2.086196	-0.966132
C	-1.016225	0.819900	0.134228
C	-0.037605	2.644457	-1.113357
C	-1.145033	2.019003	-0.562043
C	-2.136491	0.149599	0.805747
C	-3.207235	-0.389370	0.229485
C	-4.263541	-1.022494	1.068614
C	-6.393006	-2.032056	1.087473
C	-7.460483	-2.384309	0.085481
H	5.796711	-0.548280	2.479141
H	4.895063	-2.040554	2.370285
H	5.951303	-1.620756	-1.819592
H	6.377198	0.073821	-1.788410
H	6.260989	-2.895668	0.585180
H	7.393780	-2.196925	1.725031
H	7.467032	-0.100823	0.350609
H	8.008313	-1.501592	-0.553137
H	0.350427	-0.686531	0.774350
H	2.078581	2.607131	-1.362662
H	-0.148918	3.583920	-1.636444
H	-2.056748	0.057879	1.883232
H	-6.029958	-2.921436	1.605141
H	-6.770707	-1.331427	1.833883
H	-7.099213	-3.095016	-0.657581
H	-8.295353	-2.847476	0.610433
H	-7.839188	-1.500961	-0.428459

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	1.726174
Cl2	C23	1.719638
O3	C14	1.204901
O4	C15	1.204936
O5	C24	1.311584
O5	C25	1.442817
O6	C24	1.208821
N7	C16	1.408310
N7	C14	1.394476
N7	C15	1.394511
C8	H32	1.090341
C8	C10	1.529523
C8	H31	1.093453
C8	C9	1.527792
C9	H34	1.090338
C9	C11	1.530315
C9	H33	1.093621
C10	H27	1.094293
C10	C12	1.482282
C10	H28	1.092717
C11	H29	1.094132
C11	H30	1.092679
C11	C13	1.482791
C12	C14	1.480811
C12	C13	1.332766
C13	C15	1.482200
C16	C18	1.389879
C16	C17	1.386393
C17	H35	1.081498
C17	C19	1.391916
C18	H36	1.080765
C18	C20	1.382593
C19	C22	1.468073
C19	C21	1.392563
C20	C21	1.386195
C20	H37	1.081019
C22	H38	1.084318
C22	C23	1.330059
C23	C24	1.490223
C25	H39	1.091229
C25	H40	1.091177
C25	C26	1.505848
C26	H41	1.089845
C26	H43	1.089888
C26	H42	1.089544

Solvation input


CPCM Dielectric	-0.03908050Eh
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	-2010.47456247	Eh
Nuclear Repulsion	2514.70443346	Eh
Electronic Energy	-4525.17899592	Eh
One Electron Energy	-7756.26263387	Eh
Two Electron Energy	3231.08363794	Eh
Potential Energy	-4015.09445812	Eh
Kinetic Energy	2004.61989565	Eh
Virial Ratio	2.00292059
Dispersion correction	-0.020553750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.36318	-21.53945	1.82373
y	-19.11330	18.19064	-0.92266
z	8.62249	-8.61940	0.00309
μ [Debye]			5.19504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47456247	Eh
Final Single Point Energy	-2010.49511621
CPCM Dielectric	-0.0390805	Eh
Nuclear Repulsion	2514.70443346	Eh
Dispersion correction	-0.020553750	Eh

Report data

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