Tetramethrin_RR_CONF109_gas

Title:	Tetramethrin_RR_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406949
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_RR_CONF109_gas
O	-0.355249	1.017184	0.048504
O	-1.640962	0.856276	1.881734
O	2.770326	2.619798	-1.057581
O	1.667053	-0.879299	1.630742
N	1.919824	1.081092	0.442063
C	-2.651662	-1.674397	0.271575
C	-3.685718	-0.597232	0.326625
C	-2.281586	-0.257960	-0.132952
C	-2.137429	-2.252245	1.568422
C	-2.675873	-2.683091	-0.851354
C	-4.828286	-0.512954	-0.608991
C	-1.429312	0.581695	0.731780
C	-5.771932	0.431094	-0.593106
C	0.669380	1.685917	0.761907
C	-6.916488	0.400109	-1.560641
C	-5.784954	1.586277	0.361540
C	3.919784	0.547494	-0.562415
C	3.598706	-0.477295	0.226839
C	5.157575	0.641362	-1.376852
C	4.410192	-1.706933	0.404003
C	6.151767	-0.427931	-0.918248
C	5.471602	-1.779095	-0.695468
C	2.843466	1.572812	-0.477249
C	2.295285	-0.184915	0.881035
H	-3.889928	-0.246682	1.333102
H	-2.133240	-0.108539	-1.196386
H	-2.731056	-3.126843	1.840773
H	-1.098252	-2.571074	1.469344
H	-2.188550	-1.548006	2.395108
H	-1.690349	-3.134865	-0.973124
H	-3.383296	-3.485714	-0.634034
H	-2.951902	-2.246058	-1.810654
H	-4.911025	-1.295076	-1.357314
H	0.490995	1.633557	1.834693
H	0.706244	2.728027	0.446872
H	-6.948059	1.310973	-2.163567
H	-6.858656	-0.449904	-2.239548
H	-7.872896	0.342921	-1.034751
H	-5.808525	2.531537	-0.186591
H	-6.683542	1.568234	0.983747
H	-4.919686	1.614926	1.020409
H	4.906749	0.511258	-2.434617
H	5.589603	1.641457	-1.297561
H	4.876700	-1.693926	1.394541
H	3.767378	-2.590158	0.393031
H	6.953188	-0.526443	-1.651827
H	6.623052	-0.103387	0.014010
H	6.214378	-2.537262	-0.443276
H	5.000653	-2.103774	-1.627837

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	1.345410
O1	C14	1.416338
O2	C12	1.201076
O3	C23	1.199297
O4	C24	1.199544
N5	C23	1.392852
N5	C14	1.425385
N5	C24	1.391561
C6	C8	1.518846
C6	C9	1.510019
C6	C7	1.494184
C6	C10	1.509642
C7	C8	1.515884
C7	C11	1.479169
C7	H25	1.085165
C8	C12	1.476195
C8	H26	1.084078
C9	H29	1.087187
C9	H27	1.091554
C9	H28	1.091493
C10	H32	1.089700
C10	H30	1.090956
C10	H31	1.091732
C11	H33	1.085609
C11	C13	1.334896
C13	C15	1.499031
C13	C16	1.498655
C14	H35	1.089311
C14	H34	1.088776
C15	H36	1.092790
C15	H38	1.092953
C15	H37	1.089395
C16	H39	1.092941
C16	H41	1.087942
C16	H40	1.093127
C17	C23	1.488956
C17	C19	1.484670
C17	C18	1.332744
C18	C24	1.487402
C18	C20	1.483882
C19	H42	1.094855
C19	H43	1.092303
C19	C21	1.530400
C20	H45	1.092436
C20	H44	1.094972
C20	C22	1.529913
C21	H47	1.093866
C21	H46	1.090925
C21	C22	1.529019
C22	H49	1.093856
C22	H48	1.090933

Total SCF energy

	Value	Units
Total Energy	-1094.85484492	Eh
Nuclear Repulsion	2065.83618825	Eh
Electronic Energy	-3160.69103317	Eh
One Electron Energy	-5593.62367532	Eh
Two Electron Energy	2432.93264214	Eh
Potential Energy	-2184.95327177	Eh
Kinetic Energy	1090.09842685	Eh
Virial Ratio	2.00436329
Dispersion correction	-0.022570158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.94026	18.99972	1.05947
y	-12.79833	12.03027	-0.76806
z	-6.46520	5.69400	-0.77120
μ [Debye]			3.86080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85484492	Eh
Final Single Point Energy	-1094.87741508
Nuclear Repulsion	2065.83618825	Eh
Dispersion correction	-0.022570158	Eh

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