Tetramethrin_RR_CONF228_water

Title:	Tetramethrin_RR_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414824
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_CONF228_water
O	-0.556266	1.162619	0.856580
O	-1.815421	2.695349	1.870023
O	1.894937	2.122860	-1.219817
O	1.997772	-0.510446	2.478888
N	1.736212	1.085459	0.833703
C	-3.009362	0.982753	-1.035391
C	-2.858620	-0.248543	-0.192166
C	-2.883408	1.113662	0.475028
C	-1.868597	1.377457	-1.942321
C	-4.357757	1.342987	-1.611991
C	-3.979767	-1.177966	0.048705
C	-1.723309	1.735589	1.134587
C	-3.931397	-2.514260	0.024129
C	0.623043	1.792850	1.358230
C	-5.167521	-3.327301	0.267899
C	-2.703113	-3.327645	-0.249800
C	3.279702	0.222539	-0.643034
C	3.295955	-0.562903	0.435541
C	4.149338	0.059390	-1.832927
C	4.167832	-1.749482	0.611501
C	5.280337	-0.917359	-1.505096
C	4.772659	-2.137585	-0.738969
C	2.249043	1.268470	-0.446546
C	2.294525	-0.054893	1.403207
H	-1.878310	-0.706619	-0.255225
H	-3.809760	1.378933	0.972827
H	-0.906032	0.979612	-1.629575
H	-2.060570	0.997647	-2.947553
H	-1.781578	2.463322	-2.015952
H	-5.181234	1.156473	-0.924448
H	-4.384441	2.402025	-1.874735
H	-4.547558	0.772957	-2.523651
H	-4.940865	-0.717868	0.259657
H	0.649957	1.753840	2.446252
H	0.669943	2.832696	1.037582
H	-5.378437	-3.979915	-0.583524
H	-5.043266	-3.982609	1.133941
H	-6.045312	-2.704356	0.439081
H	-1.794237	-2.738375	-0.355251
H	-2.538587	-4.052148	0.551909
H	-2.827964	-3.909156	-1.167138
H	3.549006	-0.308333	-2.671101
H	4.546776	1.026872	-2.148003
H	4.954746	-1.514772	1.335231
H	3.600414	-2.578745	1.039915
H	5.771824	-1.229057	-2.427278
H	6.035866	-0.402826	-0.904924
H	5.583897	-2.849726	-0.585146
H	4.014017	-2.649549	-1.337656

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	1.329501
O1	C14	1.428150
O2	C12	1.212638
O3	C23	1.205538
O4	C24	1.205272
N5	C24	1.391564
N5	C23	1.391232
N5	C14	1.419393
C6	C7	1.499947
C6	C10	1.510101
C6	C8	1.521304
C6	C9	1.509854
C7	C8	1.517025
C7	C11	1.476081
C7	H25	1.083890
C8	C12	1.472291
C8	H26	1.084574
C9	H28	1.091605
C9	H29	1.091832
C9	H27	1.087484
C10	H30	1.088861
C10	H31	1.091471
C10	H32	1.091825
C11	H33	1.086232
C11	C13	1.337395
C13	C16	1.498437
C13	C15	1.499487
C14	H34	1.089054
C14	H35	1.089171
C15	H37	1.093113
C15	H38	1.089899
C15	H36	1.093303
C16	H39	1.088308
C16	H41	1.093276
C16	H40	1.093028
C17	C23	1.481498
C17	C19	1.482811
C17	C18	1.334357
C18	C24	1.482334
C18	C20	1.482937
C19	H43	1.092360
C19	C21	1.529925
C19	H42	1.094602
C20	H45	1.092327
C20	H44	1.094581
C20	C22	1.529774
C21	H47	1.093515
C21	H46	1.090475
C21	C22	1.527625
C22	H48	1.090373
C22	H49	1.093650

Solvation input


CPCM Dielectric	-0.03901849Eh
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	-1094.86951899	Eh
Nuclear Repulsion	2099.28668005	Eh
Electronic Energy	-3194.15619904	Eh
One Electron Energy	-5660.14629040	Eh
Two Electron Energy	2465.99009135	Eh
Potential Energy	-2184.90344269	Eh
Kinetic Energy	1090.03392370	Eh
Virial Ratio	2.00443619
Dispersion correction	-0.023060301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30939	14.76688	1.45748
y	-18.06926	16.10221	-1.96704
z	-14.62286	12.93454	-1.68832
μ [Debye]			7.55900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86951899	Eh
Final Single Point Energy	-1094.89257929
CPCM Dielectric	-0.03901849	Eh
Nuclear Repulsion	2099.28668005	Eh
Dispersion correction	-0.023060301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License