Tetramethrin_RR_CONF118_water

Title:	Tetramethrin_RR_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444020
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_CONF118_water
O	-0.476708	1.046496	-0.550328
O	-1.633287	1.664886	1.273413
O	2.724644	1.507746	-2.214794
O	1.414206	0.457068	2.004567
N	1.794609	1.275420	-0.115050
C	-2.690716	-1.280799	1.040140
C	-3.733067	-0.340737	0.540456
C	-2.325900	-0.232156	-0.007196
C	-2.197834	-1.148768	2.460533
C	-2.682514	-2.704790	0.541392
C	-4.840574	-0.795519	-0.340865
C	-1.478911	0.917358	0.336637
C	-5.296159	-0.146457	-1.415458
C	0.566172	1.978194	-0.299063
C	-6.430881	-0.688790	-2.230030
C	-4.733411	1.152242	-1.904232
C	3.772542	0.159857	-0.500343
C	3.388192	-0.153866	0.737819
C	5.015006	-0.312837	-1.156694
C	4.146754	-1.022008	1.670478
C	5.614802	-1.464394	-0.348184
C	5.577094	-1.189701	1.154478
C	2.750102	1.050842	-1.099768
C	2.098144	0.522878	1.012784
H	-3.993634	0.448363	1.242473
H	-2.167813	-0.626027	-1.004574
H	-2.359833	-0.159052	2.880947
H	-2.731444	-1.859013	3.094705
H	-1.133223	-1.379984	2.534596
H	-2.984951	-2.785839	-0.502449
H	-1.683055	-3.133863	0.631535
H	-3.359817	-3.321968	1.134729
H	-5.325514	-1.726296	-0.058386
H	0.355318	2.592067	0.573241
H	0.659351	2.624770	-1.168219
H	-6.127145	-0.839915	-3.269055
H	-6.799411	-1.639043	-1.844315
H	-7.266983	0.014482	-2.253177
H	-5.524859	1.900847	-1.989313
H	-3.959220	1.560770	-1.258144
H	-4.311633	1.037154	-2.906216
H	4.809950	-0.621577	-2.184216
H	5.720858	0.520711	-1.227390
H	4.141153	-0.597284	2.676621
H	3.646077	-1.992021	1.748478
H	5.059301	-2.381579	-0.562741
H	6.641981	-1.638089	-0.670793
H	6.144274	-0.279811	1.370035
H	6.066938	-2.000121	1.695418

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	1.344542
O1	C14	1.420843
O2	C12	1.208379
O3	C23	1.205277
O4	C24	1.206539
N5	C24	1.389411
N5	C14	1.427168
N5	C23	1.390349
C6	C10	1.508830
C6	C9	1.509265
C6	C7	1.489932
C6	C8	1.526321
C7	H25	1.087843
C7	C8	1.513880
C7	C11	1.486649
C8	C12	1.468671
C8	H26	1.083923
C9	H28	1.091495
C9	H27	1.087442
C9	H29	1.091944
C10	H31	1.091397
C10	H32	1.091649
C10	H30	1.089789
C11	H33	1.086879
C11	C13	1.335511
C13	C16	1.497399
C13	C15	1.498415
C14	H34	1.087297
C14	H35	1.087279
C15	H36	1.093008
C15	H37	1.089757
C15	H38	1.092792
C16	H40	1.087978
C16	H41	1.093213
C16	H39	1.092721
C17	C18	1.333864
C17	C23	1.482750
C17	C19	1.482550
C18	C24	1.482502
C18	C20	1.482882
C19	H42	1.092323
C19	C21	1.529551
C19	H43	1.094544
C20	H44	1.092129
C20	H45	1.094389
C20	C22	1.529787
C21	C22	1.528029
C21	H47	1.090570
C21	H46	1.093547
C22	H48	1.093644
C22	H49	1.090570

Solvation input


CPCM Dielectric	-0.03797745Eh
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	-1094.86822272	Eh
Nuclear Repulsion	2090.32949759	Eh
Electronic Energy	-3185.19772032	Eh
One Electron Energy	-5643.10214798	Eh
Two Electron Energy	2457.90442766	Eh
Potential Energy	-2184.90992700	Eh
Kinetic Energy	1090.04170428	Eh
Virial Ratio	2.00442783
Dispersion correction	-0.023497442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.36544	16.72577	1.36033
y	-15.75379	14.22615	-1.52764
z	-1.76607	1.10633	-0.65974
μ [Debye]			5.46306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86822272	Eh
Final Single Point Energy	-1094.89172017
CPCM Dielectric	-0.03797745	Eh
Nuclear Repulsion	2090.32949759	Eh
Dispersion correction	-0.023497442	Eh

Report data

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