Tetramethrin_1R_CONF12_water

Title:	Tetramethrin_1R_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415090
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_1R_CONF12_water
O	0.585238	1.905685	-1.262634
O	0.345759	-0.236808	-1.863160
O	-2.654865	0.057450	-2.262629
O	-1.205736	2.810772	1.054479
N	-1.721263	1.650013	-0.869462
C	2.203277	-0.175087	0.808131
C	2.792909	-0.940684	-0.347448
C	2.249422	0.443517	-0.578487
C	0.885056	-0.642376	1.376695
C	3.112364	0.434465	1.845925
C	4.243622	-1.187109	-0.470152
C	0.985535	0.627031	-1.314456
C	4.830300	-2.364200	-0.711819
C	-0.723523	2.218740	-1.722273
C	6.322577	-2.473036	-0.804268
C	4.102106	-3.661473	-0.890912
C	-3.175983	0.144160	0.096255
C	-2.759597	0.954949	1.069760
C	-4.129211	-0.977944	0.270911
C	-3.184326	0.876903	2.488149
C	-4.276726	-1.291804	1.761129
C	-4.415032	-0.024233	2.603241
C	-2.520771	0.549824	-1.171325
C	-1.807428	1.930642	0.490757
H	2.152635	-1.737424	-0.710744
H	2.962236	1.254060	-0.693099
H	1.062166	-1.357839	2.181788
H	0.249267	-1.135350	0.642326
H	0.326044	0.194229	1.802432
H	3.406075	-0.314925	2.583491
H	2.597485	1.236218	2.378173
H	4.021298	0.855686	1.418977
H	4.886719	-0.320061	-0.348467
H	-0.892894	1.882214	-2.744087
H	-0.778020	3.303589	-1.698703
H	6.817755	-1.517577	-0.632479
H	6.627066	-2.840818	-1.787515
H	6.709156	-3.189790	-0.075304
H	3.024372	-3.553605	-0.991752
H	4.287159	-4.322670	-0.040357
H	4.467475	-4.189429	-1.774588
H	-5.094610	-0.702641	-0.165296
H	-3.787905	-1.856416	-0.281226
H	-2.356315	0.481989	3.085966
H	-3.391118	1.874705	2.881180
H	-5.141718	-1.938075	1.913349
H	-3.400821	-1.854329	2.096438
H	-4.577969	-0.286635	3.649061
H	-5.298200	0.531950	2.277467

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	1.340850
O1	C14	1.422015
O2	C12	1.206900
O3	C23	1.204723
O4	C24	1.206004
N5	C24	1.391536
N5	C23	1.393108
N5	C14	1.430462
C6	C7	1.506376
C6	C10	1.508313
C6	C9	1.509745
C6	C8	1.519049
C7	C8	1.504915
C7	H25	1.084772
C7	C11	1.476601
C8	H26	1.085458
C8	C12	1.474021
C9	H27	1.091526
C9	H28	1.089288
C9	H29	1.092545
C10	H32	1.088978
C10	H30	1.091721
C10	H31	1.091419
C11	C13	1.337212
C11	H33	1.086349
C13	C15	1.499094
C13	C16	1.498419
C14	H34	1.089055
C14	H35	1.086473
C15	H37	1.093047
C15	H36	1.089777
C15	H38	1.092963
C16	H39	1.087803
C16	H41	1.092298
C16	H40	1.093101
C17	C19	1.482655
C17	C23	1.483450
C17	C18	1.333592
C18	C24	1.481164
C18	C20	1.482671
C19	C21	1.530039
C19	H42	1.094561
C19	H43	1.092272
C20	H44	1.094963
C20	H45	1.092174
C20	C22	1.529683
C21	C22	1.528076
C21	H47	1.093653
C21	H46	1.090435
C22	H48	1.090478
C22	H49	1.093368

Solvation input


CPCM Dielectric	-0.04139718Eh
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	-1094.86889922	Eh
Nuclear Repulsion	2149.92430622	Eh
Electronic Energy	-3244.79320544	Eh
One Electron Energy	-5762.25172965	Eh
Two Electron Energy	2517.45852422	Eh
Potential Energy	-2184.91196546	Eh
Kinetic Energy	1090.04306624	Eh
Virial Ratio	2.00442719
Dispersion correction	-0.025435045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.30868	-17.65524	-0.34656
y	-18.88016	18.53719	-0.34296
z	14.59591	-12.79406	1.80186
μ [Debye]			4.74467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86889922	Eh
Final Single Point Energy	-1094.89433427
CPCM Dielectric	-0.04139718	Eh
Nuclear Repulsion	2149.92430622	Eh
Dispersion correction	-0.025435045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License