Tetramethrin_RS_CONF62_gas

Title:	Tetramethrin_RS_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414718
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_CONF62_gas
O	0.688322	-0.698376	-0.255507
O	2.323452	-1.278761	1.147635
O	-1.927406	-2.660387	-1.513312
O	-1.827678	0.806644	1.434427
N	-1.542248	-1.073447	0.122173
C	4.277056	0.166072	-0.769821
C	3.642448	1.292090	-0.027276
C	2.767813	0.218561	-0.681283
C	4.838554	0.477315	-2.138722
C	5.075268	-0.884240	-0.036653
C	3.731766	1.431444	1.447307
C	1.960496	-0.669750	0.177814
C	2.792405	1.984910	2.214256
C	-0.231268	-1.441720	0.529961
C	2.967947	2.106885	3.696891
C	1.491855	2.502211	1.681012
C	-3.498358	-0.873005	-1.074998
C	-3.471453	0.137486	-0.206888
C	-4.591381	-1.136347	-2.043700
C	-4.537902	1.156858	-0.047467
C	-5.496446	0.093901	-2.140615
C	-5.804906	0.684956	-0.764282
C	-2.259585	-1.680846	-0.907518
C	-2.209694	0.061259	0.575571
H	3.604613	2.236534	-0.565255
H	2.254520	0.531104	-1.583517
H	5.866066	0.837616	-2.059075
H	4.846106	-0.412782	-2.770417
H	4.260290	1.245238	-2.654776
H	6.113973	-0.557332	0.045776
H	4.704606	-1.094574	0.961117
H	5.070796	-1.822738	-0.593322
H	4.638072	1.066995	1.919961
H	-0.106572	-1.218975	1.589288
H	-0.095989	-2.511933	0.371285
H	3.922558	1.703418	4.031937
H	2.910274	3.150210	4.017080
H	2.173700	1.573531	4.224737
H	1.416358	2.437176	0.597511
H	0.649113	1.948682	2.101638
H	1.346664	3.547890	1.963994
H	-4.178260	-1.401095	-3.019561
H	-5.160932	-2.012456	-1.716666
H	-4.729266	1.342670	1.011769
H	-4.190915	2.111324	-0.456407
H	-5.006426	0.852717	-2.757422
H	-6.423261	-0.169037	-2.652306
H	-6.303078	-0.071104	-0.150474
H	-6.505661	1.515352	-0.861350

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	1.419565
O1	C12	1.344252
O2	C12	1.201326
O3	C23	1.198678
O4	C24	1.199654
N5	C23	1.394191
N5	C14	1.421473
N5	C24	1.392340
C6	C9	1.511966
C6	C8	1.512749
C6	C10	1.509249
C6	C7	1.490643
C7	C11	1.483844
C7	H25	1.087579
C7	C8	1.531397
C8	H26	1.084057
C8	C12	1.476111
C9	H27	1.091761
C9	H28	1.091498
C9	H29	1.091058
C10	H32	1.091182
C10	H31	1.084977
C10	H30	1.092049
C11	H33	1.085180
C11	C13	1.333017
C13	C16	1.497792
C13	C15	1.497965
C14	H34	1.089650
C14	H35	1.090337
C15	H37	1.092874
C15	H36	1.089185
C15	H38	1.092665
C16	H41	1.092979
C16	H39	1.088073
C16	H40	1.092490
C17	C23	1.488360
C17	C19	1.484059
C17	C18	1.332453
C18	C24	1.486637
C18	C20	1.483862
C19	H42	1.092275
C19	H43	1.094946
C19	C21	1.530374
C20	H44	1.092304
C20	H45	1.094823
C20	C22	1.530299
C21	H46	1.093788
C21	C22	1.529309
C21	H47	1.090848
C22	H48	1.093875
C22	H49	1.090888

Total SCF energy

	Value	Units
Total Energy	-1094.85230690	Eh
Nuclear Repulsion	2105.60304446	Eh
Electronic Energy	-3200.45535136	Eh
One Electron Energy	-5673.27759024	Eh
Two Electron Energy	2472.82223888	Eh
Potential Energy	-2184.95035302	Eh
Kinetic Energy	1090.09804612	Eh
Virial Ratio	2.00436131
Dispersion correction	-0.024066021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72624	-12.04949	-1.32325
y	13.40775	-12.61309	0.79466
z	0.27087	-0.99522	-0.72435
μ [Debye]			4.33387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8523069	Eh
Final Single Point Energy	-1094.87637292
Nuclear Repulsion	2105.60304446	Eh
Dispersion correction	-0.024066021	Eh

Report data

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