Tetramethrin_RS_CONF301_gas

Title:	Tetramethrin_RS_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403773
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_CONF301_gas
O	0.996888	-0.968432	-0.736458
O	2.509974	-1.734635	-2.177715
O	-1.719057	-3.168402	-0.049228
O	-1.397569	1.173544	-1.369964
N	-1.272305	-1.096571	-0.970350
C	3.160063	-0.194335	1.190699
C	3.357342	0.870765	0.151056
C	3.291688	-0.604157	-0.257028
C	4.361078	-0.536289	2.044564
C	1.866242	-0.288693	1.964929
C	2.309917	1.837703	-0.224542
C	2.253714	-1.157551	-1.154871
C	2.473362	3.151898	-0.400867
C	-0.039561	-1.376243	-1.619389
C	1.308139	4.012459	-0.792680
C	3.763520	3.895636	-0.234656
C	-3.081601	-1.231776	0.446308
C	-2.985961	0.041268	0.063083
C	-4.127016	-1.776573	1.347161
C	-3.893925	1.133137	0.494673
C	-5.255733	-0.754490	1.497648
C	-4.720428	0.664373	1.694307
C	-1.973875	-2.004344	-0.176947
C	-1.815203	0.179213	-0.843274
H	4.367946	1.259412	0.093597
H	4.255061	-1.020041	-0.529031
H	5.295403	-0.465748	1.485951
H	4.433415	0.142103	2.896581
H	4.285842	-1.553576	2.433348
H	1.011347	0.141027	1.453820
H	1.628628	-1.326385	2.203389
H	1.981974	0.248594	2.907917
H	1.311522	1.448655	-0.379430
H	0.017698	-2.444015	-1.828652
H	0.019853	-0.821773	-2.556245
H	1.507906	4.538479	-1.729804
H	0.395327	3.433112	-0.924304
H	1.117142	4.782344	-0.039930
H	3.670097	4.651255	0.549979
H	4.609704	3.262635	0.023421
H	4.018934	4.432406	-1.151671
H	-4.504057	-2.726162	0.960716
H	-3.679919	-2.010137	2.318884
H	-3.319429	2.030063	0.736692
H	-4.545022	1.415013	-0.339202
H	-5.885628	-0.781339	0.603682
H	-5.896783	-1.032956	2.335196
H	-4.098292	0.695172	2.593370
H	-5.546405	1.355901	1.866253

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	1.421303
O1	C12	1.338076
O2	C12	1.202042
O3	C23	1.198447
O4	C24	1.200214
N5	C14	1.420959
N5	C23	1.394898
N5	C24	1.392304
C6	C7	1.501404
C6	C10	1.510731
C6	C8	1.510362
C6	C9	1.512764
C7	C11	1.474158
C7	H25	1.084282
C7	C8	1.531743
C8	H26	1.083989
C8	C12	1.479783
C9	H29	1.091644
C9	H28	1.091504
C9	H27	1.090866
C10	H30	1.084775
C10	H32	1.091466
C10	H31	1.090930
C11	C13	1.336006
C11	H33	1.082655
C13	C16	1.498426
C13	C15	1.500609
C14	H34	1.089590
C14	H35	1.090260
C15	H36	1.093071
C15	H38	1.093543
C15	H37	1.089125
C16	H39	1.093316
C16	H40	1.087806
C16	H41	1.092829
C17	C19	1.483655
C17	C23	1.487402
C17	C18	1.332910
C18	C20	1.484199
C18	C24	1.487006
C19	H43	1.094849
C19	H42	1.092346
C19	C21	1.530131
C20	C22	1.530349
C20	H44	1.092289
C20	H45	1.094865
C21	H46	1.093921
C21	C22	1.529182
C21	H47	1.090860
C22	H48	1.093762
C22	H49	1.090878

Total SCF energy

	Value	Units
Total Energy	-1094.85016655	Eh
Nuclear Repulsion	2140.63113582	Eh
Electronic Energy	-3235.48130236	Eh
One Electron Energy	-5742.84829322	Eh
Two Electron Energy	2507.36699085	Eh
Potential Energy	-2184.94092727	Eh
Kinetic Energy	1090.09076072	Eh
Virial Ratio	2.00436606
Dispersion correction	-0.024462493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.19761	-7.47388	-1.27627
y	18.38487	-17.52183	0.86304
z	15.24407	-13.88673	1.35733
μ [Debye]			5.21909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85016655	Eh
Final Single Point Energy	-1094.87462904
Nuclear Repulsion	2140.63113582	Eh
Dispersion correction	-0.024462493	Eh

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