cinidon-ethyl_CONF30_water

Title:	cinidon-ethyl_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364322
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_CONF30_water
Cl	-2.654016	2.921438	0.154263
Cl	-3.294340	0.104285	-1.517766
O	3.842371	1.968343	1.052150
O	2.127107	-1.745497	-0.940320
O	-5.255861	-1.415170	-0.207082
O	-4.289878	-1.660644	1.794017
N	2.621814	0.286131	0.043073
C	7.031211	-1.244354	0.679673
C	6.638253	-2.100233	-0.524780
C	6.300898	0.099682	0.700981
C	5.141323	-2.416995	-0.553193
C	4.876278	-0.099493	0.343744
C	4.367814	-1.199610	-0.210340
C	3.781044	0.877994	0.543332
C	2.917269	-0.989955	-0.433613
C	1.350417	0.892592	0.033833
C	0.243423	0.198034	0.498120
C	1.205783	2.192726	-0.436349
C	-1.022016	0.777775	0.476456
C	-0.033287	2.804768	-0.394097
C	-1.137153	2.102765	0.061463
C	-2.166731	-0.034369	0.906438
C	-3.194856	-0.376948	0.132804
C	-4.298195	-1.221207	0.668083
C	-6.383198	-2.222491	0.188046
C	-7.358249	-2.233301	-0.959743
H	6.749991	0.797129	-0.013608
H	6.386894	0.576324	1.679992
H	4.897700	-3.206595	0.164834
H	4.842122	-2.798132	-1.531965
H	6.809507	-1.789314	1.600991
H	8.107650	-1.069917	0.671322
H	6.911915	-1.577743	-1.445242
H	7.204185	-3.032346	-0.513603
H	0.346555	-0.808624	0.881122
H	2.051123	2.736435	-0.833729
H	-0.139382	3.827597	-0.727803
H	-2.143711	-0.428386	1.916506
H	-6.036475	-3.230645	0.421271
H	-6.837115	-1.799199	1.085331
H	-8.216402	-2.847258	-0.688546
H	-7.723564	-1.231850	-1.186816
H	-6.916073	-2.657787	-1.861038

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	1.726184
Cl2	C23	1.722168
O3	C14	1.204789
O4	C15	1.204970
O5	C25	1.441798
O5	C24	1.311739
O6	C24	1.208678
N7	C15	1.393886
N7	C16	1.408663
N7	C14	1.394409
C8	H32	1.090513
C8	H31	1.093143
C8	C9	1.528938
C8	C10	1.529786
C9	H34	1.090522
C9	C11	1.530341
C9	H33	1.093223
C10	C12	1.482171
C10	H28	1.092266
C10	H27	1.094876
C11	H30	1.092145
C11	C13	1.482528
C11	H29	1.094707
C12	C14	1.481504
C12	C13	1.332592
C13	C15	1.482527
C16	C18	1.390086
C16	C17	1.386870
C17	H35	1.081983
C17	C19	1.392086
C18	H36	1.080801
C18	C20	1.382633
C19	C22	1.467936
C19	C21	1.393224
C20	C21	1.385230
C20	H37	1.081108
C22	H38	1.084443
C22	C23	1.331507
C23	C24	1.488843
C25	H40	1.091026
C25	H39	1.091323
C25	C26	1.506075
C26	H43	1.089973
C26	H42	1.089918
C26	H41	1.089457

Solvation input


CPCM Dielectric	-0.03965380Eh
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	-2010.47428149	Eh
Nuclear Repulsion	2521.74769683	Eh
Electronic Energy	-4532.22197832	Eh
One Electron Energy	-7770.47496652	Eh
Two Electron Energy	3238.25298820	Eh
Potential Energy	-4015.08929135	Eh
Kinetic Energy	2004.61500986	Eh
Virial Ratio	2.00292289
Dispersion correction	-0.020619332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.08536	-21.21726	1.86810
y	-21.38049	20.42609	-0.95440
z	1.50727	-1.89971	-0.39243
μ [Debye]			5.42463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47428149	Eh
Final Single Point Energy	-2010.49490082
CPCM Dielectric	-0.0396538	Eh
Nuclear Repulsion	2521.74769683	Eh
Dispersion correction	-0.020619332	Eh

Report data

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