Tetramethrin_RS_CONF89_gas

Title:	Tetramethrin_RS_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403753
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_CONF89_gas
O	1.185956	-0.949741	-0.489306
O	2.669104	-2.143443	-1.642352
O	-1.495088	0.423419	-2.261668
O	-1.268941	-2.323310	1.358483
N	-1.088785	-1.155096	-0.625338
C	3.531754	-0.183342	1.330831
C	3.363844	0.927925	0.349042
C	3.486818	-0.505286	-0.152720
C	4.887113	-0.353798	1.977590
C	2.394814	-0.558401	2.250500
C	2.128692	1.751016	0.284420
C	2.430846	-1.282147	-0.835433
C	1.572867	2.245966	-0.820852
C	0.139294	-1.689353	-1.100123
C	0.375120	3.144629	-0.753893
C	2.071342	1.955644	-2.202321
C	-2.891368	0.237030	-0.293033
C	-2.838426	-0.582641	0.756568
C	-3.908779	1.298868	-0.495541
C	-3.807350	-0.596178	1.880313
C	-4.670774	1.532205	0.810985
C	-5.044817	0.217320	1.495706
C	-1.770253	-0.093925	-1.213887
C	-1.662923	-1.480656	0.602444
H	4.270499	1.497518	0.153852
H	4.450154	-0.753120	-0.583558
H	5.699321	-0.076374	1.304566
H	4.969017	0.271355	2.868774
H	5.048195	-1.389501	2.281661
H	2.429394	-1.620471	2.498140
H	2.487244	-0.002164	3.185733
H	1.412550	-0.348550	1.838823
H	1.685918	2.012947	1.241384
H	0.205145	-2.743857	-0.831619
H	0.175053	-1.592934	-2.185134
H	0.608311	4.133658	-1.156885
H	-0.444912	2.749778	-1.357237
H	0.017735	3.276663	0.267234
H	1.295424	1.453647	-2.785835
H	2.306796	2.882620	-2.731364
H	2.963136	1.332364	-2.215177
H	-3.432343	2.218797	-0.842503
H	-4.592631	0.999851	-1.296476
H	-4.074391	-1.624103	2.135877
H	-3.332297	-0.183633	2.776192
H	-4.049761	2.126285	1.487679
H	-5.567007	2.122589	0.615364
H	-5.668946	-0.376077	0.821282
H	-5.648442	0.413416	2.382954

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	C12	1.334185
O1	C14	1.419727
O2	C12	1.204042
O3	C23	1.200502
O4	C24	1.198700
N5	C14	1.420926
N5	C23	1.391716
N5	C24	1.393941
C6	C9	1.511407
C6	C10	1.509666
C6	C8	1.518746
C6	C7	1.492320
C7	H25	1.088374
C7	C11	1.485683
C7	C8	1.523477
C8	H26	1.084002
C8	C12	1.478069
C9	H29	1.091369
C9	H27	1.090691
C9	H28	1.091665
C10	H31	1.092064
C10	H30	1.091107
C10	H32	1.085522
C11	C13	1.332495
C11	H33	1.086479
C13	C15	1.498892
C13	C16	1.497071
C14	H35	1.089873
C14	H34	1.090142
C15	H36	1.093142
C15	H37	1.091963
C15	H38	1.089889
C16	H40	1.092982
C16	H41	1.088090
C16	H39	1.092949
C17	C19	1.484464
C17	C18	1.332789
C17	C23	1.488087
C18	C20	1.483846
C18	C24	1.487277
C19	H42	1.092540
C19	H43	1.094788
C19	C21	1.530390
C20	C22	1.530041
C20	H45	1.094746
C20	H44	1.092362
C21	C22	1.528945
C21	H46	1.093848
C21	H47	1.090896
C22	H49	1.090883
C22	H48	1.093849

Total SCF energy

	Value	Units
Total Energy	-1094.84960488	Eh
Nuclear Repulsion	2201.12588886	Eh
Electronic Energy	-3295.97549374	Eh
One Electron Energy	-5863.94665343	Eh
Two Electron Energy	2567.97115969	Eh
Potential Energy	-2184.94564923	Eh
Kinetic Energy	1090.09604435	Eh
Virial Ratio	2.00436068
Dispersion correction	-0.027400678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.81920	-4.15638	-1.33718
y	16.17858	-15.06207	1.11651
z	9.27679	-8.32663	0.95016
μ [Debye]			5.04369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84960488	Eh
Final Single Point Energy	-1094.87700556
Nuclear Repulsion	2201.12588886	Eh
Dispersion correction	-0.027400678	Eh

Report data

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