cinidon-ethyl_CONF30_gas

Title:	cinidon-ethyl_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364354
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_gas
Cl	-2.650063	2.954592	0.071595
Cl	-3.327465	0.116218	-1.580844
O	3.896918	1.992930	1.030476
O	2.109869	-1.737817	-0.890976
O	-5.268119	-1.421694	-0.226762
O	-4.263919	-1.625755	1.759665
N	2.628841	0.311724	0.062031
C	7.008411	-1.295431	0.693632
C	6.619369	-2.108515	-0.541645
C	6.306587	0.063971	0.728209
C	5.119467	-2.410751	-0.581043
C	4.880273	-0.104794	0.354675
C	4.358989	-1.191117	-0.211309
C	3.801293	0.898880	0.550583
C	2.902570	-0.975428	-0.415545
C	1.363531	0.931107	0.046553
C	0.238306	0.227568	0.447952
C	1.233585	2.250704	-0.370771
C	-1.025805	0.809298	0.416392
C	-0.008276	2.856021	-0.358254
C	-1.131186	2.142957	0.029798
C	-2.175281	-0.004915	0.831209
C	-3.204982	-0.355618	0.064105
C	-4.293407	-1.203189	0.635220
C	-6.366904	-2.222125	0.220297
C	-7.350391	-2.329819	-0.919429
H	6.780986	0.764277	0.032758
H	6.389007	0.527126	1.713990
H	4.866563	-3.218738	0.113207
H	4.813754	-2.764632	-1.568169
H	6.746676	-1.858037	1.594502
H	8.089629	-1.152883	0.722336
H	6.897310	-1.552668	-1.441927
H	7.183911	-3.041659	-0.568109
H	0.325365	-0.797566	0.779443
H	2.094423	2.816476	-0.694513
H	-0.108061	3.889580	-0.658038
H	-2.168780	-0.396999	1.842395
H	-6.004752	-3.206908	0.524604
H	-6.826557	-1.759092	1.096545
H	-8.202959	-2.932376	-0.606977
H	-7.723524	-1.351219	-1.219351
H	-6.902972	-2.807779	-1.790170

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	1.722639
Cl2	C23	1.715660
O3	C14	1.198494
O4	C15	1.198185
O5	C25	1.431042
O5	C24	1.319402
O6	C24	1.201586
N7	C15	1.399917
N7	C16	1.408859
N7	C14	1.399314
C8	H32	1.090952
C8	C9	1.529173
C8	H31	1.093891
C8	C10	1.530270
C9	C11	1.530557
C9	H33	1.093949
C9	H34	1.090947
C10	C12	1.484042
C10	H28	1.092277
C10	H27	1.095050
C11	H30	1.092296
C11	C13	1.484095
C11	H29	1.094891
C12	C14	1.486586
C12	C13	1.331230
C13	C15	1.486402
C16	C18	1.390101
C16	C17	1.386441
C17	H35	1.080909
C17	C19	1.391899
C18	H36	1.079791
C18	C20	1.381588
C19	C22	1.468438
C19	C21	1.392554
C20	C21	1.385630
C20	H37	1.080774
C22	H38	1.084559
C22	C23	1.331062
C23	C24	1.493057
C25	H40	1.092470
C25	H39	1.092499
C25	C26	1.509245
C26	H43	1.089412
C26	H42	1.089422
C26	H41	1.089758

Total SCF energy

	Value	Units
Total Energy	-2010.45838163	Eh
Nuclear Repulsion	2519.08170692	Eh
Electronic Energy	-4529.54008856	Eh
One Electron Energy	-7764.79106803	Eh
Two Electron Energy	3235.25097947	Eh
Potential Energy	-4015.12273482	Eh
Kinetic Energy	2004.66435319	Eh
Virial Ratio	2.00289027
Dispersion correction	-0.020536893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.08221	-21.73994	1.34227
y	-21.88229	21.10446	-0.77783
z	2.15248	-2.45861	-0.30612
μ [Debye]			4.01927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.45838163	Eh
Final Single Point Energy	-2010.47891853
Nuclear Repulsion	2519.08170692	Eh
Dispersion correction	-0.020536893	Eh

Report data

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