cinidon-ethyl_CONF1_gas

Title:	cinidon-ethyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364362
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_CONF1_gas
Cl	-2.586198	3.724856	-0.363023
Cl	-2.127143	-1.120182	1.553664
O	3.466393	1.524522	1.571355
O	1.890514	-1.017767	-1.868933
O	-4.703986	-1.891086	0.773928
O	-5.090929	-0.391958	-0.843208
N	2.332908	0.476586	-0.155263
C	6.295508	-1.917799	0.681945
C	6.149864	-2.190314	-0.815405
C	5.714452	-0.557046	1.074396
C	4.683090	-2.225241	-1.249462
C	4.410138	-0.361044	0.394090
C	3.953848	-1.098222	-0.616417
C	3.399634	0.677923	0.725803
C	2.607883	-0.599753	-1.005058
C	1.155779	1.250179	-0.186463
C	-0.080827	0.625574	-0.210877
C	1.231518	2.637172	-0.200896
C	-1.260294	1.364609	-0.271855
C	0.071331	3.387565	-0.242784
C	-1.159131	2.756577	-0.292724
C	-2.565728	0.715286	-0.374405
C	-3.019062	-0.339000	0.305636
C	-4.384532	-0.866154	0.005594
C	-5.980532	-2.505940	0.572172
C	-5.972755	-3.467243	-0.596650
H	6.395182	0.252907	0.791924
H	5.594354	-0.476015	2.157118
H	4.213925	-3.169899	-0.956099
H	4.590855	-2.175133	-2.336557
H	5.781362	-2.702758	1.243821
H	7.345934	-1.967923	0.972003
H	6.672025	-1.410116	-1.376807
H	6.633490	-3.133291	-1.074378
H	-0.136811	-0.452212	-0.210248
H	2.188224	3.138453	-0.182574
H	0.123442	4.466955	-0.248090
H	-3.264562	1.138832	-1.087023
H	-6.175321	-3.034719	1.504214
H	-6.750139	-1.742613	0.446211
H	-5.194355	-4.221382	-0.483430
H	-6.931842	-3.983901	-0.644733
H	-5.826447	-2.951610	-1.543883

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	1.725986
Cl2	C23	1.721435
O3	C14	1.198393
O4	C15	1.198179
O5	C25	1.431196
O5	C24	1.320179
O6	C24	1.201800
N7	C16	1.408919
N7	C14	1.398112
N7	C15	1.398667
C8	C9	1.528899
C8	H32	1.090890
C8	H31	1.093714
C8	C10	1.530782
C9	C11	1.530049
C9	H33	1.093862
C9	H34	1.090948
C10	H27	1.095083
C10	H28	1.092372
C10	C12	1.484071
C11	H30	1.092151
C11	H29	1.094786
C11	C13	1.484154
C12	C14	1.486810
C12	C13	1.331449
C13	C15	1.486989
C16	C18	1.389134
C16	C17	1.385612
C17	H35	1.079239
C17	C19	1.393210
C18	H36	1.080234
C18	C20	1.382345
C19	C21	1.395795
C19	C22	1.461607
C20	H37	1.080660
C20	C21	1.383718
C22	H38	1.084244
C22	C23	1.333974
C23	C24	1.494130
C25	H40	1.091251
C25	H39	1.089152
C25	C26	1.513377
C26	H43	1.088363
C26	H42	1.090456
C26	H41	1.089702

Total SCF energy

	Value	Units
Total Energy	-2010.46092951	Eh
Nuclear Repulsion	2530.82478434	Eh
Electronic Energy	-4541.28571384	Eh
One Electron Energy	-7788.06592044	Eh
Two Electron Energy	3246.78020660	Eh
Potential Energy	-4015.11830809	Eh
Kinetic Energy	2004.65737858	Eh
Virial Ratio	2.00289503
Dispersion correction	-0.020810034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82194	-19.36483	1.45710
y	-25.07879	23.93655	-1.14223
z	-4.56228	4.66908	0.10680
μ [Debye]			4.71382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46092951	Eh
Final Single Point Energy	-2010.48173954
Nuclear Repulsion	2530.82478434	Eh
Dispersion correction	-0.020810034	Eh

Report data

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