Tetramethrin_RS_CONF124_gas

Title:	Tetramethrin_RS_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464406
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF124_gas
O	0.371996	-0.731749	0.096925
O	1.874229	-0.443187	-1.536913
O	-2.013866	0.672445	-1.753212
O	-2.300768	-2.865836	1.093968
N	-1.807569	-1.232440	-0.465167
C	2.598181	2.105029	0.164871
C	3.591639	1.056309	0.561838
C	2.102773	0.723846	0.553400
C	2.311771	3.196135	1.170378
C	2.516678	2.588769	-1.261904
C	4.561079	0.467600	-0.379946
C	1.485876	-0.192005	-0.427713
C	5.848338	0.214740	-0.125679
C	-0.444983	-1.537861	-0.739032
C	6.731442	-0.367340	-1.190564
C	6.547606	0.466473	1.176441
C	-3.801243	-0.091448	-0.311775
C	-3.883913	-1.127164	0.522800
C	-4.870985	0.911940	-0.538256
C	-5.071021	-1.464901	1.347439
C	-5.930778	0.785831	0.558152
C	-6.281770	-0.674468	0.846179
C	-2.463574	-0.107480	-0.961518
C	-2.603546	-1.884772	0.474468
H	3.962871	1.166779	1.574556
H	1.643880	0.663792	1.533369
H	2.388201	2.837963	2.198158
H	3.019846	4.018850	1.054138
H	1.306759	3.599922	1.033644
H	2.723644	1.820863	-2.000622
H	1.521577	2.985026	-1.471639
H	3.234454	3.396992	-1.412418
H	4.194119	0.225965	-1.368663
H	-0.271035	-2.589016	-0.510910
H	-0.229253	-1.352199	-1.789920
H	6.189172	-0.550019	-2.117600
H	7.568044	0.299668	-1.416505
H	7.168399	-1.315372	-0.865113
H	6.979056	-0.459014	1.565982
H	7.380518	1.160494	1.036062
H	5.907333	0.880817	1.951994
H	-4.446768	1.918209	-0.564483
H	-5.313556	0.752629	-1.526996
H	-5.261184	-2.540059	1.317031
H	-4.861589	-1.231944	2.396554
H	-5.557818	1.255019	1.473185
H	-6.826923	1.337566	0.270501
H	-6.661662	-1.140901	-0.067486
H	-7.087974	-0.728919	1.579179

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	1.344358
O1	C14	1.419893
O2	C12	1.201763
O3	C23	1.198874
O4	C24	1.199142
N5	C24	1.393567
N5	C14	1.422998
N5	C23	1.393643
C6	C7	1.498117
C6	C10	1.508752
C6	C9	1.511154
C6	C8	1.517910
C7	H25	1.084258
C7	C11	1.474228
C7	C8	1.525557
C8	C12	1.477135
C8	H26	1.083757
C9	H28	1.091669
C9	H27	1.091082
C9	H29	1.091691
C10	H31	1.091437
C10	H32	1.091367
C10	H30	1.085458
C11	C13	1.336273
C11	H33	1.081947
C13	C16	1.499287
C13	C15	1.500890
C14	H34	1.089598
C14	H35	1.088749
C15	H37	1.093550
C15	H38	1.093442
C15	H36	1.089415
C16	H41	1.087710
C16	H39	1.092894
C16	H40	1.093213
C17	C23	1.487206
C17	C19	1.484058
C17	C18	1.332688
C18	C24	1.488504
C18	C20	1.484359
C19	H42	1.092348
C19	H43	1.094923
C19	C21	1.530090
C20	H45	1.094885
C20	H44	1.092269
C20	C22	1.530346
C21	H46	1.093856
C21	H47	1.090977
C21	C22	1.529257
C22	H49	1.090971
C22	H48	1.093920

Total SCF energy

	Value	Units
Total Energy	-1094.85323222	Eh
Nuclear Repulsion	2052.05549119	Eh
Electronic Energy	-3146.90872341	Eh
One Electron Energy	-5566.07108569	Eh
Two Electron Energy	2419.16236228	Eh
Potential Energy	-2184.93355577	Eh
Kinetic Energy	1090.08032354	Eh
Virial Ratio	2.00437849
Dispersion correction	-0.021952436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.77596	-18.96302	-1.18706
y	14.89624	-14.25760	0.63864
z	4.94080	-4.13491	0.80589
μ [Debye]			3.99185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85323222	Eh
Final Single Point Energy	-1094.87518466
Nuclear Repulsion	2052.05549119	Eh
Dispersion correction	-0.021952436	Eh

Report data

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