Tetramethrin_RS_CONF165_gas

Title:	Tetramethrin_RS_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407952
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_CONF165_gas
O	1.160900	-1.321837	-0.585372
O	2.645758	-2.619154	-1.627226
O	-1.542333	-0.763422	-2.631827
O	-1.089578	-1.725402	1.788053
N	-1.096410	-1.580902	-0.516855
C	3.597912	0.059517	0.606954
C	3.020170	0.921513	-0.472327
C	3.363252	-0.525830	-0.776746
C	5.049715	0.283116	0.963039
C	2.770270	-0.390569	1.787636
C	1.632596	1.455329	-0.498996
C	2.381787	-1.599925	-1.047804
C	1.106404	2.299640	0.388570
C	0.120297	-2.264103	-0.789439
C	-0.295842	2.809513	0.230817
C	1.829748	2.813421	1.595889
C	-2.768917	-0.006517	-0.689372
C	-2.629165	-0.279497	0.607536
C	-3.754334	0.945034	-1.259955
C	-3.417997	0.342147	1.700012
C	-4.797533	1.300951	-0.198841
C	-4.154724	1.571176	1.161746
C	-1.762645	-0.790068	-1.453406
C	-1.533209	-1.271375	0.770793
H	3.737378	1.602268	-0.928271
H	4.261725	-0.684152	-1.361791
H	5.144693	1.070143	1.714524
H	5.495741	-0.623716	1.374971
H	5.643183	0.580358	0.097502
H	3.050101	-1.402291	2.087327
H	2.965623	0.261426	2.640478
H	1.700339	-0.376432	1.605078
H	1.028262	1.180204	-1.357089
H	0.230026	-3.106419	-0.106295
H	0.110198	-2.628707	-1.816084
H	-0.319521	3.901566	0.198039
H	-0.768234	2.435215	-0.677280
H	-0.917620	2.509268	1.079521
H	1.347629	2.473948	2.516204
H	2.872113	2.504589	1.629711
H	1.806475	3.905822	1.617914
H	-3.229158	1.842409	-1.604747
H	-4.224672	0.519486	-2.149328
H	-4.125777	-0.390263	2.101536
H	-2.763485	0.607010	2.533650
H	-5.371377	2.170464	-0.522528
H	-5.510416	0.476477	-0.105587
H	-4.911930	1.891647	1.878625
H	-3.446944	2.400254	1.066385

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	1.418578
O1	C12	1.334819
O2	C12	1.201765
O3	C23	1.199134
O4	C24	1.199069
N5	C14	1.421774
N5	C23	1.395140
N5	C24	1.394503
C6	C9	1.511465
C6	C10	1.510490
C6	C8	1.520632
C6	C7	1.497221
C7	H25	1.088898
C7	C11	1.486954
C7	C8	1.518281
C8	H26	1.083788
C8	C12	1.480009
C9	H27	1.092320
C9	H29	1.090739
C9	H28	1.091316
C10	H31	1.091146
C10	H32	1.085486
C10	H30	1.091651
C11	C13	1.333234
C11	H33	1.085006
C13	C16	1.498271
C13	C15	1.500383
C14	H34	1.090056
C14	H35	1.089513
C15	H36	1.092801
C15	H38	1.094099
C15	H37	1.089905
C16	H40	1.087679
C16	H41	1.092871
C16	H39	1.093005
C17	C23	1.486702
C17	C18	1.332674
C17	C19	1.483934
C18	C24	1.487143
C18	C20	1.483981
C19	H42	1.095433
C19	C21	1.530001
C19	H43	1.092380
C20	H45	1.092470
C20	H44	1.094805
C20	C22	1.530689
C21	H46	1.090928
C21	C22	1.528863
C21	H47	1.093918
C22	H49	1.094265
C22	H48	1.090861

Total SCF energy

	Value	Units
Total Energy	-1094.84734280	Eh
Nuclear Repulsion	2223.76419375	Eh
Electronic Energy	-3318.61153655	Eh
One Electron Energy	-5908.94145706	Eh
Two Electron Energy	2590.32992051	Eh
Potential Energy	-2184.94594783	Eh
Kinetic Energy	1090.09860503	Eh
Virial Ratio	2.00435625
Dispersion correction	-0.029102519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27087	-4.41643	-1.14556
y	22.26459	-20.72080	1.54379
z	13.40794	-12.49032	0.91762
μ [Debye]			5.41445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8473428	Eh
Final Single Point Energy	-1094.87644532
Nuclear Repulsion	2223.76419375	Eh
Dispersion correction	-0.029102519	Eh

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