Tetramethrin_RR_CONF80_water

Title:	Tetramethrin_RR_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403835
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_CONF80_water
O	-0.418643	1.680337	1.317993
O	-0.487907	1.541440	-0.912933
O	2.474386	2.310836	-1.182955
O	1.801058	-0.051636	2.644199
N	1.888594	1.409332	0.864468
C	-3.510392	0.879650	-0.475814
C	-2.772233	-0.417772	-0.531495
C	-2.289552	0.667607	0.407877
C	-3.465281	1.793019	-1.675391
C	-4.828432	0.927292	0.256635
C	-3.325826	-1.672866	0.039703
C	-1.001231	1.330606	0.160423
C	-4.119570	-2.514878	-0.626597
C	0.855673	2.306661	1.278099
C	-4.629101	-3.773766	0.004777
C	-4.565269	-2.282635	-2.037252
C	3.393842	0.214719	-0.406526
C	3.198246	-0.482201	0.713188
C	4.288317	-0.189841	-1.517296
C	3.845392	-1.776148	1.038276
C	4.643468	-1.669840	-1.366119
C	5.006833	-2.025455	0.074759
C	2.557718	1.439048	-0.355265
C	2.229899	0.254318	1.559306
H	-2.158862	-0.538295	-1.420798
H	-2.514271	0.512550	1.457266
H	-2.587191	1.641050	-2.298008
H	-4.341132	1.603554	-2.299005
H	-3.496547	2.843131	-1.379086
H	-5.633057	0.560768	-0.384441
H	-4.827023	0.323779	1.163734
H	-5.072113	1.952771	0.540214
H	-3.059402	-1.909480	1.065702
H	1.033245	2.639783	2.297206
H	0.860296	3.176311	0.622240
H	-4.311439	-4.652993	-0.561564
H	-4.281090	-3.889868	1.030969
H	-5.721836	-3.791225	0.012838
H	-4.219641	-3.088695	-2.689753
H	-5.656243	-2.285361	-2.099610
H	-4.209913	-1.340471	-2.451882
H	3.810225	0.001515	-2.480520
H	5.190747	0.429212	-1.498272
H	4.188510	-1.783102	2.075307
H	3.100142	-2.574560	0.962318
H	3.791846	-2.276953	-1.685545
H	5.471391	-1.915690	-2.031814
H	5.868176	-1.428880	0.387361
H	5.311362	-3.070830	0.135584

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	1.342270
O1	C14	1.420477
O2	C12	1.208323
O3	C23	1.205002
O4	C24	1.206029
N5	C24	1.390448
N5	C14	1.429411
N5	C23	1.391531
C6	C7	1.493748
C6	C9	1.508397
C6	C8	1.521947
C6	C10	1.508635
C7	C8	1.514414
C7	C11	1.485932
C7	H25	1.087019
C8	C12	1.469888
C8	H26	1.084324
C9	H29	1.091563
C9	H27	1.087101
C9	H28	1.091745
C10	H30	1.092126
C10	H31	1.089522
C10	H32	1.091515
C11	H33	1.086113
C11	C13	1.335279
C13	C16	1.497509
C13	C15	1.497683
C14	H35	1.089249
C14	H34	1.086776
C15	H36	1.093019
C15	H37	1.089799
C15	H38	1.092904
C16	H41	1.088976
C16	H40	1.092758
C16	H39	1.093137
C17	C23	1.483480
C17	C19	1.482418
C17	C18	1.333310
C18	C20	1.482828
C18	C24	1.481915
C19	H42	1.092241
C19	C21	1.529504
C19	H43	1.094517
C20	H44	1.092342
C20	H45	1.094819
C20	C22	1.529531
C21	C22	1.527948
C21	H46	1.093563
C21	H47	1.090435
C22	H48	1.093405
C22	H49	1.090526

Solvation input


CPCM Dielectric	-0.03981703Eh
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	-1094.86827272	Eh
Nuclear Repulsion	2102.78731109	Eh
Electronic Energy	-3197.65558381	Eh
One Electron Energy	-5668.33690545	Eh
Two Electron Energy	2470.68132164	Eh
Potential Energy	-2184.91697772	Eh
Kinetic Energy	1090.04870500	Eh
Virial Ratio	2.00442142
Dispersion correction	-0.023546397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.15180	22.25621	0.10441
y	-17.92150	16.50479	-1.41671
z	-9.98980	10.08018	0.09038
μ [Debye]			3.61807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86827272	Eh
Final Single Point Energy	-1094.89181912
CPCM Dielectric	-0.03981703	Eh
Nuclear Repulsion	2102.78731109	Eh
Dispersion correction	-0.023546397	Eh

Report data

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