cinidon-ethyl_CONF27_gas

Title:	cinidon-ethyl_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364357
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_CONF27_gas
Cl	-2.828204	3.299720	-0.515743
Cl	-2.032654	-1.648400	-1.653334
O	1.904355	-0.821307	1.774844
O	3.505151	1.398581	-1.872683
O	-4.884786	-0.843250	0.839717
O	-4.624620	-2.476114	-0.668367
N	2.334459	0.473040	-0.099207
C	6.305787	-1.719366	1.144368
C	6.538893	-1.627786	-0.364059
C	4.818927	-1.840656	1.484636
C	5.872792	-0.391516	-0.972220
C	4.045568	-0.875484	0.664068
C	4.510114	-0.233214	-0.405531
C	2.640308	-0.455268	0.903060
C	3.443687	0.659764	-0.931056
C	1.101687	1.143566	-0.224891
C	-0.084591	0.435623	-0.105986
C	1.068563	2.515330	-0.447679
C	-1.316577	1.080904	-0.176465
C	-0.146692	3.166391	-0.549051
C	-1.325298	2.456902	-0.400965
C	-2.568032	0.358553	0.058201
C	-2.950790	-0.803677	-0.472677
C	-4.237651	-1.479290	-0.130032
C	-6.142033	-1.386250	1.255367
C	-6.664654	-0.526145	2.380702
H	4.640382	-1.665199	2.547736
H	4.456789	-2.854892	1.287444
H	5.825762	-0.464270	-2.060985
H	6.458433	0.509481	-0.762177
H	6.849641	-2.570206	1.557067
H	6.713110	-0.826894	1.628320
H	7.608405	-1.613439	-0.578486
H	6.138591	-2.524539	-0.845665
H	-0.063313	-0.628301	0.073964
H	1.982346	3.083192	-0.541058
H	-0.177350	4.231205	-0.731198
H	-3.262756	0.826424	0.745001
H	-6.835091	-1.396537	0.411123
H	-6.007411	-2.420179	1.580307
H	-7.625735	-0.913677	2.717643
H	-5.986950	-0.528437	3.233913
H	-6.814235	0.505223	2.062757

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	1.726917
Cl2	C23	1.717697
O3	C14	1.198173
O4	C15	1.198453
O5	C25	1.431183
O5	C24	1.328060
O6	C24	1.197167
N7	C14	1.399942
N7	C16	1.408946
N7	C15	1.399009
C8	C9	1.529077
C8	H32	1.093905
C8	C10	1.530113
C8	H31	1.090883
C9	H33	1.090890
C9	H34	1.093779
C9	C11	1.530331
C10	H28	1.094853
C10	H27	1.092174
C10	C12	1.484242
C11	H29	1.092206
C11	H30	1.094938
C11	C13	1.484280
C12	C14	1.486087
C12	C13	1.331299
C13	C15	1.486894
C16	C18	1.390132
C16	C17	1.386570
C17	C19	1.392532
C17	H35	1.079245
C18	H36	1.079901
C18	C20	1.382390
C19	C21	1.394219
C19	C22	1.463898
C20	H37	1.080716
C20	C21	1.383624
C22	H38	1.083162
C22	C23	1.333834
C23	C24	1.493275
C25	H39	1.092329
C25	H40	1.092116
C25	C26	1.509732
C26	H42	1.089613
C26	H43	1.089579
C26	H41	1.089673

Total SCF energy

	Value	Units
Total Energy	-2010.46064615	Eh
Nuclear Repulsion	2528.93861071	Eh
Electronic Energy	-4539.39925686	Eh
One Electron Energy	-7784.16732920	Eh
Two Electron Energy	3244.76807234	Eh
Potential Energy	-4015.10720444	Eh
Kinetic Energy	2004.64655829	Eh
Virial Ratio	2.00290031
Dispersion correction	-0.020631247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92789	-18.60615	1.32173
y	-11.53257	11.68776	0.15518
z	15.56227	-14.45734	1.10492
μ [Debye]			4.39658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46064615	Eh
Final Single Point Energy	-2010.48127739
Nuclear Repulsion	2528.93861071	Eh
Dispersion correction	-0.020631247	Eh

Report data

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