Tetramethrin_RS_CONF9_gas

Title:	Tetramethrin_RS_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406645
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF9_gas
O	1.211308	-1.858436	-1.130223
O	1.303351	-1.290086	1.029747
O	-1.222421	-0.582172	-2.692931
O	-1.597828	-2.192097	1.550933
N	-1.086529	-1.626993	-0.638367
C	4.053307	-0.041223	0.447213
C	3.074602	0.982332	-0.017920
C	2.955256	-0.470411	-0.499498
C	5.430726	0.008392	-0.174879
C	4.084689	-0.497668	1.885690
C	2.045457	1.579307	0.865959
C	1.768637	-1.235685	-0.074785
C	0.959004	2.218225	0.430760
C	-0.015147	-2.529508	-0.913786
C	-0.026656	2.818444	1.385716
C	0.626119	2.384512	-1.020795
C	-2.545375	0.145782	-0.801143
C	-2.629633	-0.309315	0.448096
C	-3.327736	1.282510	-1.349539
C	-3.526298	0.235428	1.497103
C	-3.969192	2.064499	-0.201375
C	-4.579246	1.138324	0.851869
C	-1.557711	-0.682317	-1.544929
C	-1.721457	-1.478920	0.598266
H	3.438581	1.646684	-0.796694
H	3.252287	-0.648273	-1.526584
H	5.400140	0.337593	-1.214485
H	6.072957	0.701235	0.371636
H	5.904557	-0.974384	-0.151863
H	3.110018	-0.522499	2.361426
H	4.504896	-1.502380	1.952854
H	4.731160	0.166657	2.462453
H	2.198447	1.494862	1.935934
H	0.046947	-3.237549	-0.086609
H	-0.203886	-3.063375	-1.842498
H	0.278616	2.693422	2.423589
H	-0.162610	3.886844	1.198929
H	-1.008950	2.351779	1.266862
H	-0.416145	2.118505	-1.209747
H	0.738022	3.427195	-1.330673
H	1.239566	1.770554	-1.676967
H	-2.690609	1.928647	-1.958133
H	-4.092760	0.898719	-2.032413
H	-3.990692	-0.578032	2.058716
H	-2.928196	0.792513	2.226159
H	-3.210796	2.696580	0.270307
H	-4.731304	2.739108	-0.594182
H	-5.346590	0.515397	0.382952
H	-5.084767	1.725808	1.619672

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.414699
O1	C12	1.346248
O2	C12	1.199767
O3	C23	1.200149
O4	C24	1.196445
N5	C14	1.427672
N5	C23	1.391503
N5	C24	1.397970
C6	C10	1.509484
C6	C9	1.512198
C6	C8	1.512012
C6	C7	1.490596
C7	C11	1.482147
C7	H25	1.086431
C7	C8	1.535130
C8	C12	1.474480
C8	H26	1.083867
C9	H29	1.091281
C9	H27	1.090912
C9	H28	1.091408
C10	H32	1.091745
C10	H31	1.091115
C10	H30	1.084862
C11	H33	1.084151
C11	C13	1.333415
C13	C16	1.498491
C13	C15	1.497908
C14	H34	1.090596
C14	H35	1.087723
C15	H38	1.093985
C15	H37	1.093093
C15	H36	1.089037
C16	H41	1.088036
C16	H40	1.093496
C16	H39	1.092143
C17	C18	1.332220
C17	C23	1.488101
C17	C19	1.484917
C18	C24	1.488392
C18	C20	1.483634
C19	H43	1.094931
C19	H42	1.092616
C19	C21	1.530115
C20	H45	1.095259
C20	H44	1.092148
C20	C22	1.529787
C21	H46	1.094155
C21	H47	1.090967
C21	C22	1.529473
C22	H49	1.090968
C22	H48	1.093955

Total SCF energy

	Value	Units
Total Energy	-1094.84856521	Eh
Nuclear Repulsion	2239.37210468	Eh
Electronic Energy	-3334.22066989	Eh
One Electron Energy	-5940.82743961	Eh
Two Electron Energy	2606.60676972	Eh
Potential Energy	-2184.95773645	Eh
Kinetic Energy	1090.10917124	Eh
Virial Ratio	2.00434763
Dispersion correction	-0.028707006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58831	-7.00004	-0.41173
y	20.27285	-19.31866	0.95419
z	5.77457	-5.95693	-0.18236
μ [Debye]			2.68187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84856521	Eh
Final Single Point Energy	-1094.87727221
Nuclear Repulsion	2239.37210468	Eh
Dispersion correction	-0.028707006	Eh

Report data

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