Tetramethrin_RR_CONF117_water

Title:	Tetramethrin_RR_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414873
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_CONF117_water
O	-0.461676	0.951508	-0.567169
O	-1.666706	1.705580	1.170931
O	2.742700	1.427113	-2.258464
O	1.444484	0.459172	1.984134
N	1.809662	1.223512	-0.157022
C	-2.733982	-1.258445	1.083517
C	-3.761724	-0.327090	0.538797
C	-2.351240	-0.261198	-0.006342
C	-2.241523	-1.067596	2.497584
C	-2.747216	-2.703074	0.648755
C	-4.872788	-0.799994	-0.328570
C	-1.496041	0.896678	0.289400
C	-5.331426	-0.166563	-1.411226
C	0.571653	1.904526	-0.353779
C	-6.472744	-0.715558	-2.211692
C	-4.765469	1.122784	-1.920014
C	3.817394	0.151063	-0.505919
C	3.432648	-0.146655	0.735906
C	5.085994	-0.287676	-1.135876
C	4.192694	-0.996669	1.683442
C	6.026972	-0.828485	-0.058047
C	5.299557	-1.737736	0.930049
C	2.774054	0.997831	-1.132683
C	2.128424	0.510708	0.991687
H	-4.013833	0.496398	1.203151
H	-2.192042	-0.700057	-0.984635
H	-2.382621	-0.054390	2.866731
H	-2.790722	-1.733341	3.165836
H	-1.182082	-1.317126	2.584895
H	-3.059641	-2.826002	-0.388065
H	-1.753235	-3.142273	0.749791
H	-3.428362	-3.283761	1.273912
H	-5.358179	-1.724861	-0.028359
H	0.358624	2.540325	0.502128
H	0.650742	2.527074	-1.241874
H	-6.174396	-0.885869	-3.249316
H	-6.845220	-1.656961	-1.808502
H	-7.304870	-0.007884	-2.243165
H	-4.370382	0.998577	-2.931706
H	-5.549286	1.881229	-1.988319
H	-3.970393	1.523875	-1.294949
H	4.872457	-1.054265	-1.887186
H	5.547141	0.542873	-1.675047
H	4.614314	-0.367421	2.473380
H	3.522528	-1.699346	2.183730
H	6.848386	-1.369009	-0.529105
H	6.472258	0.010785	0.482779
H	6.008005	-2.157387	1.644751
H	4.863741	-2.581533	0.388682

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	1.344109
O1	C14	1.421811
O2	C12	1.208530
O3	C23	1.205259
O4	C24	1.206392
N5	C24	1.388968
N5	C14	1.426590
N5	C23	1.390287
C6	C10	1.508690
C6	C9	1.509478
C6	C7	1.490099
C6	C8	1.526036
C7	H25	1.087685
C7	C8	1.513599
C7	C11	1.486750
C8	C12	1.469526
C8	H26	1.083973
C9	H28	1.091511
C9	H27	1.087550
C9	H29	1.091927
C10	H32	1.091778
C10	H31	1.091376
C10	H30	1.089824
C11	H33	1.086789
C11	C13	1.335563
C13	C16	1.497193
C13	C15	1.498248
C14	H34	1.087290
C14	H35	1.087444
C15	H36	1.093015
C15	H37	1.089743
C15	H38	1.092807
C16	H41	1.087992
C16	H39	1.093180
C16	H40	1.092828
C17	C23	1.482703
C17	C19	1.482796
C17	C18	1.333715
C18	C20	1.482571
C18	C24	1.482751
C19	C21	1.529585
C19	H42	1.094406
C19	H43	1.092325
C20	C22	1.530336
C20	H44	1.094403
C20	H45	1.092321
C21	H47	1.093228
C21	C22	1.527155
C21	H46	1.090313
C22	H48	1.090323
C22	H49	1.093164

Solvation input


CPCM Dielectric	-0.03757101Eh
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	-1094.86841133	Eh
Nuclear Repulsion	2085.54935432	Eh
Electronic Energy	-3180.41776565	Eh
One Electron Energy	-5633.52008178	Eh
Two Electron Energy	2453.10231613	Eh
Potential Energy	-2184.91050134	Eh
Kinetic Energy	1090.04209001	Eh
Virial Ratio	2.00442765
Dispersion correction	-0.023383765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.56080	16.94254	1.38174
y	-15.33226	13.80674	-1.52553
z	-1.13253	0.55878	-0.57375
μ [Debye]			5.43114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86841133	Eh
Final Single Point Energy	-1094.89179509
CPCM Dielectric	-0.03757101	Eh
Nuclear Repulsion	2085.54935432	Eh
Dispersion correction	-0.023383765	Eh

Report data

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