cinidon-ethyl_CONF11_water

Title:	cinidon-ethyl_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364328
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_CONF11_water
Cl	-2.601885	3.627453	-0.690339
Cl	-2.144856	-1.459285	-0.838902
O	1.724238	-1.385014	-1.240937
O	3.627794	1.941349	1.207567
O	-4.723278	-1.913302	0.163572
O	-4.981421	-0.091523	1.431825
N	2.340895	0.486559	-0.038077
C	6.095366	-2.308993	-0.401648
C	6.410178	-1.650432	0.940795
C	4.589298	-2.444634	-0.628246
C	5.856548	-0.226683	1.020849
C	3.919770	-1.179084	-0.242471
C	4.480051	-0.201389	0.470299
C	2.537615	-0.775274	-0.594000
C	3.494905	0.895876	0.623547
C	1.164134	1.248593	-0.174124
C	-0.047078	0.708765	0.226250
C	1.216858	2.523995	-0.721575
C	-1.232054	1.421948	0.064256
C	0.053838	3.261171	-0.855881
C	-1.155426	2.709090	-0.468590
C	-2.518589	0.861188	0.474900
C	-2.992237	-0.347711	0.170398
C	-4.335332	-0.764197	0.662826
C	-6.016225	-2.419056	0.552052
C	-6.249826	-3.699059	-0.205969
H	4.179946	-3.265719	-0.031294
H	4.369232	-2.689581	-1.669700
H	6.484076	0.466409	0.451642
H	5.860971	0.138512	2.050199
H	6.526786	-1.710343	-1.208538
H	6.562637	-3.292605	-0.456114
H	5.977385	-2.249224	1.746826
H	7.487652	-1.632406	1.106752
H	-0.071273	-0.265572	0.693707
H	2.155723	2.943567	-1.056037
H	0.090399	4.255163	-1.279375
H	-3.164027	1.495100	1.072786
H	-6.025164	-2.589951	1.629763
H	-6.781238	-1.677793	0.315843
H	-5.501462	-4.453904	0.033898
H	-7.225759	-4.097777	0.068794
H	-6.249370	-3.533928	-1.283177

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	1.727659
Cl2	C23	1.724047
O3	C14	1.204945
O4	C15	1.204887
O5	C25	1.441671
O5	C24	1.311564
O6	C24	1.208834
N7	C16	1.408535
N7	C14	1.392829
N7	C15	1.391771
C8	C9	1.528058
C8	C10	1.529047
C8	H31	1.093424
C8	H32	1.090322
C9	H34	1.090329
C9	H33	1.093411
C9	C11	1.529698
C10	C12	1.482804
C10	H28	1.092270
C10	H27	1.094578
C11	C13	1.482730
C11	H30	1.092222
C11	H29	1.094607
C12	C13	1.333358
C12	C14	1.482224
C13	C15	1.482561
C16	C18	1.388932
C16	C17	1.385189
C17	H35	1.080941
C17	C19	1.392494
C18	H36	1.081376
C18	C20	1.383504
C19	C21	1.395181
C19	C22	1.462277
C20	C21	1.384596
C20	H37	1.081066
C22	C23	1.333604
C22	H38	1.084390
C23	C24	1.489916
C25	H40	1.091105
C25	H39	1.091213
C25	C26	1.505846
C26	H43	1.089792
C26	H42	1.089457
C26	H41	1.089668

Solvation input


CPCM Dielectric	-0.03994746Eh
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	-2010.47716579	Eh
Nuclear Repulsion	2534.62514872	Eh
Electronic Energy	-4545.10231451	Eh
One Electron Energy	-7796.16741437	Eh
Two Electron Energy	3251.06509986	Eh
Potential Energy	-4015.09488024	Eh
Kinetic Energy	2004.61771445	Eh
Virial Ratio	2.00292298
Dispersion correction	-0.020955119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32248	-18.37191	1.95057
y	-24.04059	22.57217	-1.46842
z	4.68687	-4.83812	-0.15125
μ [Debye]			6.21773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47716579	Eh
Final Single Point Energy	-2010.49812091
CPCM Dielectric	-0.03994746	Eh
Nuclear Repulsion	2534.62514872	Eh
Dispersion correction	-0.020955119	Eh

Report data

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