Tetramethrin_1R_CONF64_water

Title:	Tetramethrin_1R_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464143
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF64_water
O	0.442821	1.817788	-1.008642
O	0.703080	1.294028	1.150235
O	-1.928265	0.414816	-2.499444
O	-2.226079	1.888964	1.791498
N	-1.825173	1.445148	-0.442474
C	3.710810	1.012977	0.267509
C	3.091929	-0.344187	0.401462
C	2.397744	0.711897	-0.438673
C	3.744941	1.911401	1.478684
C	4.905592	1.201102	-0.635278
C	3.645819	-1.538360	-0.267254
C	1.123411	1.284842	0.017544
C	3.918250	-2.714260	0.307658
C	-0.819780	2.414142	-0.745770
C	4.489003	-3.844103	-0.496027
C	3.713410	-3.026436	1.758623
C	-3.204553	-0.394386	-0.605699
C	-3.287429	0.041663	0.651771
C	-3.933321	-1.563646	-1.153538
C	-4.142611	-0.551959	1.707593
C	-4.514409	-2.385861	-0.001637
C	-5.156421	-1.501167	1.066537
C	-2.267936	0.485671	-1.344273
C	-2.402701	1.222277	0.803535
H	2.623620	-0.518720	1.364428
H	2.479767	0.598521	-1.513872
H	3.659163	2.961262	1.191681
H	4.701593	1.789633	1.990059
H	2.963135	1.691520	2.201831
H	5.002241	2.249354	-0.923292
H	4.843902	0.614278	-1.550586
H	5.822601	0.915070	-0.116635
H	3.849672	-1.438176	-1.329383
H	-1.074533	2.942631	-1.660782
H	-0.765974	3.135032	0.068909
H	5.457203	-4.157203	-0.096995
H	4.627375	-3.576708	-1.543254
H	3.840655	-4.722887	-0.454315
H	3.249326	-2.221002	2.324077
H	4.670447	-3.254073	2.235138
H	3.093577	-3.918380	1.876547
H	-4.728116	-1.213606	-1.819741
H	-3.267821	-2.171111	-1.770979
H	-3.511442	-1.085282	2.425345
H	-4.646387	0.233725	2.275035
H	-5.247644	-3.092003	-0.392479
H	-3.717050	-2.979741	0.453088
H	-5.615633	-2.119628	1.838382
H	-5.960739	-0.914023	0.614793

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	1.341750
O1	C14	1.420880
O2	C12	1.208202
O3	C23	1.206158
O4	C24	1.204881
N5	C24	1.391312
N5	C23	1.389200
N5	C14	1.428899
C6	C7	1.497615
C6	C9	1.508402
C6	C8	1.521014
C6	C10	1.509278
C7	C8	1.517575
C7	H25	1.084933
C7	C11	1.476491
C8	C12	1.469804
C8	H26	1.084267
C9	H28	1.091565
C9	H27	1.091759
C9	H29	1.087433
C10	H32	1.091655
C10	H31	1.089016
C10	H30	1.091387
C11	C13	1.336968
C11	H33	1.086145
C13	C16	1.498237
C13	C15	1.499404
C14	H34	1.086944
C14	H35	1.089165
C15	H37	1.089647
C15	H36	1.093009
C15	H38	1.092866
C16	H39	1.088042
C16	H40	1.093071
C16	H41	1.092549
C17	C18	1.333506
C17	C19	1.482700
C17	C23	1.482310
C18	C24	1.483113
C18	C20	1.482728
C19	H43	1.092308
C19	C21	1.529894
C19	H42	1.094556
C20	C22	1.529627
C20	H44	1.094521
C20	H45	1.092282
C21	H47	1.093275
C21	H46	1.090425
C21	C22	1.528352
C22	H49	1.093498
C22	H48	1.090465

Solvation input


CPCM Dielectric	-0.04112201Eh
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	-1094.87030936	Eh
Nuclear Repulsion	2095.50995729	Eh
Electronic Energy	-3190.38026665	Eh
One Electron Energy	-5653.79309879	Eh
Two Electron Energy	2463.41283214	Eh
Potential Energy	-2184.91683069	Eh
Kinetic Energy	1090.04652133	Eh
Virial Ratio	2.00442530
Dispersion correction	-0.022550191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27212	-20.59907	-0.32694
y	-18.58846	17.34716	-1.24130
z	5.37049	-5.75580	-0.38531
μ [Debye]			3.40656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87030936	Eh
Final Single Point Energy	-1094.89285955
CPCM Dielectric	-0.04112201	Eh
Nuclear Repulsion	2095.50995729	Eh
Dispersion correction	-0.022550191	Eh

Report data

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