Tetramethrin_RR_CONF145_water

Title:	Tetramethrin_RR_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408046
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_CONF145_water
O	-0.499155	-0.532734	1.217473
O	-0.449501	1.699792	1.224026
O	1.811252	-1.879616	-0.432337
O	2.468533	1.751460	2.226298
N	1.846198	-0.189613	1.134028
C	-2.530910	-0.225795	-1.066026
C	-3.233035	-0.538735	0.217942
C	-2.269567	0.625471	0.170451
C	-1.502998	-1.197640	-1.590957
C	-3.307818	0.458192	-2.163683
C	-4.680306	-0.269314	0.413423
C	-0.997502	0.667092	0.910158
C	-5.646806	-1.169340	0.216270
C	0.731880	-0.606481	1.924296
C	-7.087722	-0.833896	0.449087
C	-5.385688	-2.566917	-0.253850
C	3.362416	-0.027300	-0.594274
C	3.547686	1.039344	0.184394
C	4.140746	-0.336037	-1.817864
C	4.555466	2.101967	-0.047052
C	5.397690	0.535666	-1.854264
C	5.100167	1.984774	-1.471657
C	2.267836	-0.843042	-0.017332
C	2.586382	0.975857	1.311897
H	-2.855215	-1.423485	0.721296
H	-2.727728	1.608063	0.130897
H	-1.972363	-1.839881	-2.338760
H	-0.675791	-0.679838	-2.080266
H	-1.094655	-1.848786	-0.822627
H	-2.630728	0.942744	-2.869529
H	-3.898606	-0.272908	-2.719621
H	-3.991727	1.217013	-1.784655
H	-4.958060	0.730213	0.735378
H	0.833257	-1.655085	2.190670
H	0.705280	-0.015353	2.838439
H	-7.675487	-0.982160	-0.460382
H	-7.524582	-1.488329	1.207812
H	-7.222825	0.197153	0.775237
H	-4.330554	-2.776425	-0.421854
H	-5.763908	-3.297255	0.465959
H	-5.915165	-2.758754	-1.190667
H	4.399072	-1.396789	-1.848406
H	3.515864	-0.151628	-2.697416
H	4.116359	3.087352	0.123997
H	5.361446	1.998635	0.686328
H	6.139445	0.124374	-1.164101
H	5.839831	0.495502	-2.850293
H	4.368630	2.399982	-2.170306
H	6.002682	2.589297	-1.567204

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	1.421437
O1	C12	1.335056
O2	C12	1.210491
O3	C23	1.206310
O4	C24	1.204814
N5	C23	1.389380
N5	C14	1.428288
N5	C24	1.392060
C6	C7	1.496491
C6	C10	1.508733
C6	C8	1.523755
C6	C9	1.508853
C7	C11	1.485057
C7	C8	1.511920
C7	H25	1.085770
C8	H26	1.084879
C8	C12	1.472090
C9	H28	1.091702
C9	H27	1.091781
C9	H29	1.086769
C10	H30	1.091540
C10	H32	1.089588
C10	H31	1.092064
C11	H33	1.086212
C11	C13	1.335305
C13	C16	1.497470
C13	C15	1.497653
C14	H34	1.086647
C14	H35	1.088943
C15	H37	1.093066
C15	H36	1.092970
C15	H38	1.089811
C16	H40	1.092963
C16	H41	1.093057
C16	H39	1.088773
C17	C23	1.482026
C17	C19	1.482663
C17	C18	1.333558
C18	C24	1.483037
C18	C20	1.482685
C19	H42	1.092181
C19	H43	1.094576
C19	C21	1.530065
C20	H44	1.092271
C20	C22	1.529684
C20	H45	1.094590
C21	H47	1.090493
C21	C22	1.528012
C21	H46	1.093475
C22	H49	1.090463
C22	H48	1.093460

Solvation input


CPCM Dielectric	-0.04113393Eh
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	-1094.86697802	Eh
Nuclear Repulsion	2111.11762827	Eh
Electronic Energy	-3205.98460629	Eh
One Electron Energy	-5684.75335514	Eh
Two Electron Energy	2478.76874885	Eh
Potential Energy	-2184.91412170	Eh
Kinetic Energy	1090.04714368	Eh
Virial Ratio	2.00442168
Dispersion correction	-0.024611860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.36442	20.78744	0.42302
y	-5.28738	4.36012	-0.92726
z	-16.36633	14.92733	-1.43899
μ [Debye]			4.48212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86697802	Eh
Final Single Point Energy	-1094.89158988
CPCM Dielectric	-0.04113393	Eh
Nuclear Repulsion	2111.11762827	Eh
Dispersion correction	-0.024611860	Eh

Report data

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