cinidon-ethyl_CONF32_water

Title:	cinidon-ethyl_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364320
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_CONF32_water
Cl	-2.685473	2.869106	-0.306885
Cl	-3.176050	0.189750	1.704386
O	2.228455	-1.411610	1.314653
O	3.726054	1.657028	-1.690041
O	-5.196550	-1.456628	0.644779
O	-4.367519	-1.820663	-1.399306
N	2.619071	0.294009	-0.191307
C	6.699563	-1.888127	0.627445
C	6.947620	-1.426011	-0.807866
C	5.218944	-2.168808	0.890558
C	6.219685	-0.117628	-1.119811
C	4.399182	-1.086468	0.294857
C	4.840782	-0.180993	-0.578491
C	2.968213	-0.816582	0.572749
C	3.721586	0.727661	-0.923233
C	1.347812	0.901304	-0.206278
C	0.223466	0.143976	-0.495825
C	1.222218	2.256514	0.070464
C	-1.043968	0.718945	-0.484151
C	-0.025652	2.851729	0.032853
C	-1.148438	2.086349	-0.238798
C	-2.204625	-0.136574	-0.765475
C	-3.174693	-0.426925	0.097785
C	-4.303419	-1.312219	-0.304295
C	-6.351118	-2.276939	0.369898
C	-7.243416	-2.230066	1.582098
H	5.020600	-2.250863	1.961563
H	4.922104	-3.127341	0.453462
H	6.198327	0.071880	-2.195295
H	6.742935	0.733761	-0.673160
H	7.282708	-2.785136	0.837452
H	7.047712	-1.117400	1.320412
H	8.016527	-1.298524	-0.980767
H	6.607393	-2.199912	-1.501143
H	0.318417	-0.907681	-0.733152
H	2.088541	2.854537	0.317518
H	-0.122338	3.910804	0.226965
H	-2.246520	-0.602180	-1.743890
H	-6.865931	-1.892812	-0.512050
H	-6.023885	-3.296652	0.160064
H	-6.738167	-2.607848	2.470871
H	-7.598589	-1.219570	1.782890
H	-8.114311	-2.859472	1.401733

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	1.726216
Cl2	C23	1.720888
O3	C14	1.204874
O4	C15	1.204881
O5	C24	1.311213
O5	C25	1.442739
O6	C24	1.208997
N7	C14	1.392514
N7	C16	1.408947
N7	C15	1.392591
C8	H31	1.090315
C8	C9	1.528136
C8	C10	1.529785
C8	H32	1.093358
C9	H33	1.090280
C9	H34	1.093302
C9	C11	1.529400
C10	C12	1.482676
C10	H27	1.092303
C10	H28	1.094510
C11	C13	1.482706
C11	H29	1.092262
C11	H30	1.094601
C12	C13	1.333279
C12	C14	1.482476
C13	C15	1.482261
C16	C18	1.388868
C16	C17	1.386195
C17	H35	1.082276
C17	C19	1.391803
C18	H36	1.081288
C18	C20	1.383067
C19	C21	1.393164
C19	C22	1.469075
C20	C21	1.385731
C20	H37	1.081049
C22	H38	1.084362
C22	C23	1.330621
C23	C24	1.489777
C25	H40	1.091296
C25	H39	1.091063
C25	C26	1.505929
C26	H41	1.089914
C26	H42	1.089756
C26	H43	1.089560

Solvation input


CPCM Dielectric	-0.04053079Eh
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	-2010.47496156	Eh
Nuclear Repulsion	2520.99587095	Eh
Electronic Energy	-4531.47083251	Eh
One Electron Energy	-7768.95877031	Eh
Two Electron Energy	3237.48793780	Eh
Potential Energy	-4015.09320369	Eh
Kinetic Energy	2004.61824214	Eh
Virial Ratio	2.00292161
Dispersion correction	-0.020689970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.07925	-21.24960	1.82965
y	-21.34671	20.44705	-0.89966
z	0.04057	0.39948	0.44005
μ [Debye]			5.30174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47496156	Eh
Final Single Point Energy	-2010.49565152
CPCM Dielectric	-0.04053079	Eh
Nuclear Repulsion	2520.99587095	Eh
Dispersion correction	-0.020689970	Eh

Report data

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