cinidon-ethyl_CONF28_gas

Title:	cinidon-ethyl_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364356
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_CONF28_gas
Cl	-2.831904	3.302090	-0.498286
Cl	-1.803351	-1.772003	-1.530095
O	3.323646	1.746200	1.655035
O	2.101250	-1.063558	-1.718963
O	-4.982527	-0.789059	0.449388
O	-4.440220	-2.619690	-0.716188
N	2.355433	0.533356	-0.061460
C	6.454000	-1.491402	1.040884
C	6.391750	-1.847670	-0.445035
C	5.755465	-0.163192	1.339104
C	4.950582	-2.020245	-0.930005
C	4.467790	-0.104687	0.602836
C	4.111121	-0.924765	-0.384124
C	3.364096	0.861872	0.847298
C	2.747831	-0.554158	-0.849286
C	1.115589	1.193875	-0.163649
C	-0.058773	0.466830	-0.068054
C	1.068970	2.567974	-0.355051
C	-1.302698	1.085721	-0.176670
C	-0.154345	3.206157	-0.441497
C	-1.324075	2.471047	-0.355282
C	-2.552037	0.340680	-0.030872
C	-2.856130	-0.861756	-0.526472
C	-4.167432	-1.535803	-0.287139
C	-6.280415	-1.322829	0.731077
C	-7.046030	-0.280722	1.509968
H	6.383038	0.682145	1.038406
H	5.586600	-0.037433	2.410864
H	4.543236	-2.983367	-0.605375
H	4.898515	-2.031175	-2.021009
H	5.977586	-2.285677	1.622728
H	7.492130	-1.445285	1.372849
H	6.873245	-1.055915	-1.026455
H	6.958114	-2.760097	-0.636575
H	-0.011841	-0.595535	0.118012
H	1.980443	3.143076	-0.435841
H	-0.200672	4.275957	-0.587529
H	-3.330853	0.830791	0.539893
H	-6.789141	-1.568962	-0.203498
H	-6.180267	-2.248836	1.301845
H	-7.169965	0.636880	0.935551
H	-8.038704	-0.662114	1.747893
H	-6.549684	-0.035055	2.448398

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	1.727608
Cl2	C23	1.715853
O3	C14	1.198379
O4	C15	1.197453
O5	C25	1.431353
O5	C24	1.328337
O6	C24	1.197208
N7	C14	1.396841
N7	C15	1.399047
N7	C16	1.408524
C8	H32	1.090890
C8	C9	1.529300
C8	H31	1.093794
C8	C10	1.530042
C9	C11	1.530341
C9	H33	1.093966
C9	H34	1.090861
C10	H27	1.094925
C10	H28	1.092245
C10	C12	1.484460
C11	C13	1.484169
C11	H29	1.094952
C11	H30	1.092300
C12	C13	1.331852
C12	C14	1.487326
C13	C15	1.487375
C16	C18	1.388148
C16	C17	1.384507
C17	C19	1.393619
C17	H35	1.079557
C18	H36	1.080765
C18	C20	1.382480
C19	C21	1.396956
C19	C22	1.461914
C20	H37	1.080714
C20	C21	1.384228
C22	H38	1.082837
C22	C23	1.335644
C23	C24	1.493698
C25	C26	1.509578
C25	H40	1.092380
C25	H39	1.092160
C26	H41	1.089637
C26	H43	1.089662
C26	H42	1.089711

Total SCF energy

	Value	Units
Total Energy	-2010.46001257	Eh
Nuclear Repulsion	2534.64029487	Eh
Electronic Energy	-4545.10030745	Eh
One Electron Energy	-7795.68959871	Eh
Two Electron Energy	3250.58929127	Eh
Potential Energy	-4015.11091131	Eh
Kinetic Energy	2004.65089874	Eh
Virial Ratio	2.00289782
Dispersion correction	-0.020841209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04542	-16.91889	1.12653
y	-10.50435	10.73763	0.23328
z	12.17790	-11.37489	0.80301
μ [Debye]			3.56605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46001257	Eh
Final Single Point Energy	-2010.48085378
Nuclear Repulsion	2534.64029487	Eh
Dispersion correction	-0.020841209	Eh

Report data

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