Tetramethrin_1R_CONF23_water

Title:	Tetramethrin_1R_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406982
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_1R_CONF23_water
O	0.601973	1.282313	-1.528277
O	0.201904	-0.904103	-1.250810
O	-2.777167	-0.561284	-2.083922
O	-1.079584	2.800438	0.465168
N	-1.722734	1.258315	-1.125013
C	2.249530	-0.075754	1.125171
C	2.751788	-1.179150	0.251905
C	2.212894	0.072794	-0.391425
C	0.968064	-0.280024	1.896382
C	3.236084	0.816036	1.836896
C	4.197221	-1.510419	0.141492
C	0.921070	0.055054	-1.094861
C	4.782450	-1.996233	-0.955861
C	-0.688503	1.496360	-2.084677
C	6.242615	-2.327560	-0.983620
C	4.047517	-2.249042	-2.235628
C	-3.238896	0.120565	0.188510
C	-2.752449	1.114151	0.933462
C	-4.249227	-0.866889	0.637609
C	-3.147281	1.405789	2.332197
C	-4.373348	-0.806242	2.161036
C	-4.422028	0.631990	2.673263
C	-2.590269	0.168590	-1.143631
C	-1.754559	1.858157	0.129496
H	2.080537	-2.031872	0.183565
H	2.934837	0.776569	-0.791907
H	0.458712	0.671141	2.066720
H	1.193421	-0.708339	2.874655
H	0.270365	-0.954564	1.401752
H	4.140013	0.989890	1.253754
H	3.532699	0.377182	2.791336
H	2.787293	1.788308	2.047439
H	4.803750	-1.364156	1.030513
H	-0.865637	0.866956	-2.956080
H	-0.686384	2.536231	-2.398694
H	6.400538	-3.384036	-1.214319
H	6.731657	-2.112235	-0.034271
H	6.755758	-1.761638	-1.764619
H	4.473350	-1.654439	-3.047758
H	2.985187	-2.021178	-2.175221
H	4.148624	-3.294848	-2.536399
H	-5.209744	-0.645406	0.161303
H	-3.972048	-1.870935	0.307739
H	-2.327764	1.119915	2.999975
H	-3.291260	2.479535	2.473242
H	-5.266859	-1.344508	2.476017
H	-3.521317	-1.321057	2.611117
H	-4.575794	0.638963	3.752548
H	-5.281012	1.142184	2.230466

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	1.340088
O1	C14	1.421522
O2	C12	1.208926
O3	C23	1.204904
O4	C24	1.206715
N5	C24	1.390905
N5	C14	1.430823
N5	C23	1.393005
C6	C7	1.494102
C6	C8	1.524294
C6	C9	1.509519
C6	C10	1.508354
C7	C8	1.507197
C7	C11	1.487013
C7	H25	1.087374
C8	H26	1.084844
C8	C12	1.471036
C9	H27	1.092323
C9	H28	1.091447
C9	H29	1.089241
C10	H30	1.089664
C10	H32	1.091354
C10	H31	1.091572
C11	C13	1.335175
C11	H33	1.086107
C13	C15	1.497541
C13	C16	1.497278
C14	H34	1.089435
C14	H35	1.086252
C15	H37	1.089399
C15	H38	1.092494
C15	H36	1.092842
C16	H39	1.092905
C16	H40	1.088171
C16	H41	1.092884
C17	C19	1.482405
C17	C23	1.482438
C17	C18	1.333716
C18	C20	1.482365
C18	C24	1.481786
C19	C21	1.529678
C19	H42	1.094767
C19	H43	1.092589
C20	H44	1.095107
C20	H45	1.092499
C20	C22	1.529729
C21	H47	1.092504
C21	C22	1.527500
C21	H46	1.089635
C22	H48	1.090206
C22	H49	1.092804

Solvation input


CPCM Dielectric	-0.03841024Eh
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	-1094.86706517	Eh
Nuclear Repulsion	2162.82100293	Eh
Electronic Energy	-3257.68806810	Eh
One Electron Energy	-5788.21793131	Eh
Two Electron Energy	2530.52986320	Eh
Potential Energy	-2184.91850564	Eh
Kinetic Energy	1090.05144046	Eh
Virial Ratio	2.00441780
Dispersion correction	-0.025991384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.58507	-17.77366	-0.18859
y	-10.75382	11.01638	0.26256
z	13.33254	-11.95046	1.38208
μ [Debye]			3.60779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86706517	Eh
Final Single Point Energy	-1094.89305656
CPCM Dielectric	-0.03841024	Eh
Nuclear Repulsion	2162.82100293	Eh
Dispersion correction	-0.025991384	Eh

Report data

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