Tetramethrin_RS_CONF25_water

Title:	Tetramethrin_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443759
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_RS_CONF25_water
O	1.166594	-1.180070	-0.400244
O	2.650933	-2.414722	-1.506607
O	-0.947884	-1.768638	2.003610
O	-1.634248	-0.589513	-2.322921
N	-1.085308	-1.521495	-0.284488
C	3.706158	0.062860	0.882171
C	3.080612	1.030569	-0.061708
C	3.381048	-0.388308	-0.536573
C	5.179618	0.217577	1.174582
C	2.930417	-0.470355	2.061522
C	1.719511	1.587151	0.150122
C	2.385815	-1.421424	-0.861175
C	0.935533	2.083913	-0.809341
C	0.142570	-2.141268	-0.642986
C	-0.389456	2.708100	-0.493056
C	1.293927	2.047276	-2.262051
C	-2.616466	-0.345807	0.977008
C	-2.822280	-0.006109	-0.296809
C	-3.400439	0.154530	2.131431
C	-3.858766	0.941855	-0.769093
C	-4.666473	0.849189	1.627223
C	-4.385627	1.744180	0.421443
C	-1.472884	-1.285312	1.032028
C	-1.817148	-0.698337	-1.136328
H	3.776854	1.737305	-0.506771
H	4.248894	-0.480919	-1.179410
H	5.627964	-0.738550	1.450618
H	5.725232	0.606818	0.314444
H	5.332707	0.908027	2.006308
H	3.289936	-1.463758	2.335581
H	3.086918	0.181035	2.923482
H	1.857418	-0.538658	1.901760
H	1.365661	1.630541	1.176372
H	0.301888	-3.030425	-0.034414
H	0.105589	-2.429532	-1.692065
H	-1.189294	2.253403	-1.082349
H	-0.646508	2.618809	0.562405
H	-0.390137	3.770536	-0.751358
H	1.239809	3.045098	-2.704374
H	2.290140	1.650774	-2.450296
H	0.578893	1.428439	-2.811322
H	-3.647374	-0.666046	2.808804
H	-2.781258	0.847774	2.709540
H	-3.449797	1.601993	-1.537316
H	-4.667997	0.382098	-1.248586
H	-5.404482	0.092100	1.348136
H	-5.107156	1.434244	2.435002
H	-3.646866	2.502974	0.695903
H	-5.291628	2.276801	0.131036

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	1.425290
O1	C12	1.325598
O2	C12	1.213883
O3	C23	1.205488
O4	C24	1.205528
N5	C14	1.421381
N5	C24	1.392412
N5	C23	1.392556
C6	C9	1.510141
C6	C10	1.508960
C6	C8	1.523838
C6	C7	1.489522
C7	H25	1.087341
C7	C11	1.485682
C7	C8	1.526096
C8	H26	1.083962
C8	C12	1.470777
C9	H29	1.091753
C9	H28	1.090431
C9	H27	1.091508
C10	H31	1.091685
C10	H32	1.086976
C10	H30	1.091426
C11	H33	1.086408
C11	C13	1.334902
C13	C16	1.496715
C13	C15	1.498413
C14	H34	1.089193
C14	H35	1.088591
C15	H36	1.092592
C15	H38	1.093385
C15	H37	1.089975
C16	H39	1.092807
C16	H40	1.088619
C16	H41	1.093587
C17	C19	1.482445
C17	C23	1.481039
C17	C18	1.334303
C18	C24	1.481304
C18	C20	1.481888
C19	H43	1.094615
C19	H42	1.092317
C19	C21	1.529581
C20	H44	1.092339
C20	C22	1.529276
C20	H45	1.094576
C21	C22	1.527674
C21	H47	1.090412
C21	H46	1.093495
C22	H49	1.090348
C22	H48	1.094013

Solvation input


CPCM Dielectric	-0.03800731Eh
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	-1094.86491619	Eh
Nuclear Repulsion	2228.47184079	Eh
Electronic Energy	-3323.33675699	Eh
One Electron Energy	-5918.74087271	Eh
Two Electron Energy	2595.40411572	Eh
Potential Energy	-2184.92245512	Eh
Kinetic Energy	1090.05753892	Eh
Virial Ratio	2.00441021
Dispersion correction	-0.028901691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52120	-4.22754	-1.70634
y	19.49360	-17.47245	2.02114
z	6.46371	-5.31363	1.15008
μ [Debye]			7.33135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86491619	Eh
Final Single Point Energy	-1094.89381788
CPCM Dielectric	-0.03800731	Eh
Nuclear Repulsion	2228.47184079	Eh
Dispersion correction	-0.028901691	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License