Tetramethrin_RR_CONF161_water

Title:	Tetramethrin_RR_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408037
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_CONF161_water
O	-0.266896	1.237811	0.507404
O	-1.576323	2.003915	-1.142907
O	1.749373	0.147376	-1.820511
O	2.746449	1.777133	2.296302
N	2.015943	1.285339	0.163270
C	-3.760253	0.672341	0.747197
C	-3.571676	-0.106956	-0.518568
C	-2.359816	0.269882	0.309847
C	-4.207912	2.109399	0.642538
C	-4.283861	-0.018384	1.982360
C	-3.931763	-1.532922	-0.649926
C	-1.398349	1.256440	-0.209435
C	-4.611256	-2.088338	-1.659118
C	0.825097	2.062326	0.110749
C	-4.884177	-3.562814	-1.679857
C	-5.154465	-1.342489	-2.839939
C	3.540147	-0.385046	-0.277941
C	3.827416	0.090599	0.934998
C	4.296557	-1.449236	-0.980557
C	4.939470	-0.381611	1.794234
C	5.637206	-1.667040	-0.277462
C	5.486175	-1.700276	1.242784
C	2.348731	0.330035	-0.790435
C	2.840915	1.145531	1.274104
H	-3.688846	0.488577	-1.417056
H	-1.914552	-0.520640	0.903888
H	-3.921861	2.581216	-0.295147
H	-5.296204	2.157811	0.710824
H	-3.801847	2.707135	1.460893
H	-4.011813	0.545249	2.876545
H	-5.373439	-0.079823	1.950196
H	-3.896779	-1.029308	2.102090
H	-3.595223	-2.185294	0.150794
H	0.909565	2.897669	0.803058
H	0.688285	2.452189	-0.895131
H	-5.958350	-3.764115	-1.700492
H	-4.468301	-4.023399	-2.579847
H	-4.461623	-4.073326	-0.814774
H	-4.674163	-1.680218	-3.762255
H	-6.221691	-1.544897	-2.958943
H	-5.030915	-0.263150	-2.777859
H	3.704563	-2.369727	-0.984604
H	4.444252	-1.180840	-2.029052
H	5.722714	0.382450	1.821813
H	4.598138	-0.501490	2.824964
H	6.086069	-2.596559	-0.628879
H	6.323134	-0.862198	-0.555825
H	6.447679	-1.917812	1.708953
H	4.810539	-2.513582	1.521139

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	1.424643
O1	C12	1.339549
O2	C12	1.209034
O3	C23	1.205674
O4	C24	1.205294
N5	C24	1.390711
N5	C14	1.422878
N5	C23	1.390290
C6	C10	1.508938
C6	C9	1.508803
C6	C8	1.521339
C6	C7	1.498341
C7	H25	1.084283
C7	C8	1.515547
C7	C11	1.476583
C8	H26	1.084468
C8	C12	1.472199
C9	H28	1.091506
C9	H27	1.087975
C9	H29	1.091733
C10	H30	1.091448
C10	H31	1.091783
C10	H32	1.089098
C11	C13	1.337410
C11	H33	1.086278
C13	C15	1.499665
C13	C16	1.498568
C14	H35	1.087431
C14	H34	1.088221
C15	H37	1.093194
C15	H36	1.093067
C15	H38	1.089744
C16	H41	1.088160
C16	H40	1.092750
C16	H39	1.093352
C17	C18	1.334160
C17	C19	1.482675
C17	C23	1.481034
C18	C24	1.483597
C18	C20	1.482543
C19	C21	1.529418
C19	H43	1.092333
C19	H42	1.094430
C20	C22	1.530314
C20	H45	1.092375
C20	H44	1.094541
C21	C22	1.528091
C21	H47	1.093505
C21	H46	1.090402
C22	H48	1.090470
C22	H49	1.093358

Solvation input


CPCM Dielectric	-0.03840436Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87025323	Eh
Nuclear Repulsion	2047.50117363	Eh
Electronic Energy	-3142.37142687	Eh
One Electron Energy	-5557.29456879	Eh
Two Electron Energy	2414.92314192	Eh
Potential Energy	-2184.90878098	Eh
Kinetic Energy	1090.03852775	Eh
Virial Ratio	2.00443262
Dispersion correction	-0.021752304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.76562	21.89160	1.12598
y	-16.33225	14.73680	-1.59545
z	-1.48533	2.25928	0.77395
μ [Debye]			5.33915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87025323	Eh
Final Single Point Energy	-1094.89200554
CPCM Dielectric	-0.03840436	Eh
Nuclear Repulsion	2047.50117363	Eh
Dispersion correction	-0.021752304	Eh

Report data

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