Tetramethrin_RR_CONF192_water

Title:	Tetramethrin_RR_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443988
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_CONF192_water
O	-0.397532	0.835813	0.084745
O	-1.852490	2.252416	-0.835882
O	1.963647	-0.474382	-1.946685
O	2.380432	1.859052	1.929241
N	1.888733	0.943076	-0.130058
C	-3.905903	0.749488	1.029721
C	-4.006354	0.228384	-0.358830
C	-2.641258	0.298206	0.306100
C	-4.169227	2.212095	1.286085
C	-4.325874	-0.135258	2.178403
C	-4.606329	-1.091979	-0.679175
C	-1.637308	1.238874	-0.207825
C	-4.220446	-1.874647	-1.690148
C	0.678445	1.625759	-0.423585
C	-4.888671	-3.186301	-1.962305
C	-3.096272	-1.523298	-2.615345
C	3.626526	-0.566120	-0.190143
C	3.745619	0.115235	0.950968
C	4.563028	-1.614505	-0.660461
C	4.821689	-0.077727	1.952206
C	5.852284	-1.545409	0.159502
C	5.571868	-1.376741	1.651800
C	2.420330	-0.084022	-0.901767
C	2.627883	1.084965	1.039208
H	-4.153830	0.996070	-1.115085
H	-2.235982	-0.644198	0.656115
H	-3.965269	2.844397	0.425285
H	-5.220687	2.348074	1.546260
H	-3.575182	2.578149	2.125301
H	-3.833467	0.178678	3.100376
H	-5.403448	-0.065423	2.340372
H	-4.080437	-1.184237	2.013615
H	-5.429321	-1.424162	-0.052485
H	0.694014	2.607015	0.049543
H	0.589194	1.753211	-1.501959
H	-5.339532	-3.196822	-2.957797
H	-4.164463	-4.004881	-1.943973
H	-5.669061	-3.409083	-1.235121
H	-3.394271	-1.664812	-3.656384
H	-2.750107	-0.497412	-2.503729
H	-2.241018	-2.183193	-2.448002
H	4.088623	-2.595555	-0.556320
H	4.768938	-1.490231	-1.725927
H	5.501028	0.779789	1.918336
H	4.404919	-0.091952	2.961932
H	6.442194	-2.446646	-0.011338
H	6.455148	-0.703485	-0.192537
H	6.507179	-1.394504	2.212533
H	4.978088	-2.224370	2.006143

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	1.428335
O1	C12	1.336076
O2	C12	1.211621
O3	C23	1.205319
O4	C24	1.205239
N5	C23	1.390345
N5	C14	1.420215
N5	C24	1.390560
C6	C9	1.508072
C6	C8	1.525323
C6	C7	1.486511
C6	C10	1.509510
C7	H25	1.087664
C7	C8	1.520031
C7	C11	1.485244
C8	H26	1.083921
C8	C12	1.468636
C9	H29	1.091407
C9	H28	1.091673
C9	H27	1.087374
C10	H30	1.091355
C10	H31	1.091914
C10	H32	1.089840
C11	C13	1.335493
C11	H33	1.086463
C13	C15	1.497007
C13	C16	1.497733
C14	H34	1.089475
C14	H35	1.089541
C15	H36	1.092882
C15	H37	1.093109
C15	H38	1.089696
C16	H40	1.088453
C16	H39	1.092059
C16	H41	1.093126
C17	C23	1.481127
C17	C19	1.482345
C17	C18	1.334377
C18	C20	1.482443
C18	C24	1.482395
C19	H43	1.092273
C19	H42	1.094698
C19	C21	1.529475
C20	H44	1.094524
C20	C22	1.529853
C20	H45	1.092450
C21	H46	1.090600
C21	C22	1.527755
C21	H47	1.093715
C22	H48	1.090662
C22	H49	1.093896

Solvation input


CPCM Dielectric	-0.03593317Eh
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	-1094.86984688	Eh
Nuclear Repulsion	2059.43174109	Eh
Electronic Energy	-3154.30158798	Eh
One Electron Energy	-5580.98419004	Eh
Two Electron Energy	2426.68260207	Eh
Potential Energy	-2184.91478303	Eh
Kinetic Energy	1090.04493614	Eh
Virial Ratio	2.00442634
Dispersion correction	-0.022467603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90975	17.35200	1.44226
y	-14.35404	12.58044	-1.77361
z	1.51413	-0.81226	0.70188
μ [Debye]			6.07826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86984688	Eh
Final Single Point Energy	-1094.89231449
CPCM Dielectric	-0.03593317	Eh
Nuclear Repulsion	2059.43174109	Eh
Dispersion correction	-0.022467603	Eh

Report data

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