Tetramethrin_RR_CONF22_water

Title:	Tetramethrin_RR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403869
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_CONF22_water
O	-0.588662	1.884861	1.184137
O	-0.265528	-0.285456	1.619069
O	2.728878	0.193411	2.325839
O	1.133683	2.582858	-1.196768
N	1.731718	1.629479	0.814867
C	-2.338333	-0.184004	-0.868383
C	-2.857598	-0.934747	0.328216
C	-2.267746	0.437585	0.516804
C	-1.078753	-0.677008	-1.538065
C	-3.315668	0.443079	-1.831216
C	-4.303131	-1.138736	0.558439
C	-0.958217	0.597512	1.172606
C	-4.918406	-2.312672	0.732024
C	0.716771	2.210868	1.638610
C	-6.398738	-2.376204	0.960150
C	-4.234232	-3.645238	0.710296
C	3.287568	0.151922	-0.027457
C	2.826199	0.857481	-1.060852
C	4.323465	-0.905737	-0.112744
C	3.280690	0.714973	-2.465235
C	4.512452	-1.311248	-1.575584
C	4.577408	-0.095448	-2.499192
C	2.588309	0.601893	1.200979
C	1.801414	1.804123	-0.561782
H	-2.213417	-1.746656	0.649401
H	-2.955639	1.260805	0.680803
H	-0.396549	-1.180097	-0.854466
H	-1.334256	-1.390652	-2.323435
H	-0.538963	0.147679	-2.008562
H	-3.662779	-0.295568	-2.556413
H	-4.191835	0.857226	-1.334246
H	-2.838630	1.252308	-2.386893
H	-4.913922	-0.240663	0.584413
H	0.877755	1.895644	2.669004
H	0.764020	3.295626	1.594810
H	-6.627897	-2.843959	1.921194
H	-6.860318	-1.389070	0.947454
H	-6.886237	-2.987808	0.196594
H	-4.628870	-4.261045	-0.101901
H	-3.155633	-3.584066	0.580952
H	-4.430306	-4.195026	1.634067
H	5.260330	-0.526939	0.308020
H	4.042776	-1.765625	0.499484
H	2.497475	0.218713	-3.047231
H	3.420008	1.697343	-2.921842
H	5.420244	-1.906999	-1.675225
H	3.680364	-1.952084	-1.879918
H	4.784222	-0.411287	-3.522028
H	5.408706	0.545743	-2.193608

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	1.339392
O1	C14	1.420205
O2	C12	1.207800
O3	C23	1.204959
O4	C24	1.206441
N5	C24	1.389432
N5	C23	1.392395
N5	C14	1.430623
C6	C7	1.505025
C6	C8	1.519901
C6	C10	1.508464
C6	C9	1.509327
C7	C8	1.505585
C7	H25	1.085046
C7	C11	1.477897
C8	C12	1.473268
C8	H26	1.085257
C9	H29	1.092176
C9	H28	1.091502
C9	H27	1.088948
C10	H32	1.091418
C10	H31	1.089112
C10	H30	1.091786
C11	C13	1.336720
C11	H33	1.086405
C13	C16	1.498098
C13	C15	1.499153
C14	H34	1.089492
C14	H35	1.086670
C15	H37	1.089794
C15	H36	1.093121
C15	H38	1.093038
C16	H41	1.092733
C16	H40	1.088048
C16	H39	1.092987
C17	C19	1.482902
C17	C23	1.483406
C17	C18	1.333634
C18	C24	1.481684
C18	C20	1.482957
C19	H42	1.094644
C19	H43	1.092253
C19	C21	1.529724
C20	H44	1.094723
C20	H45	1.092223
C20	C22	1.529514
C21	C22	1.528215
C21	H47	1.093463
C21	H46	1.090382
C22	H48	1.090284
C22	H49	1.093418

Solvation input


CPCM Dielectric	-0.04017408Eh
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	-1094.86889712	Eh
Nuclear Repulsion	2141.18619366	Eh
Electronic Energy	-3236.05509078	Eh
One Electron Energy	-5744.96105852	Eh
Two Electron Energy	2508.90596774	Eh
Potential Energy	-2184.91747073	Eh
Kinetic Energy	1090.04857361	Eh
Virial Ratio	2.00442212
Dispersion correction	-0.024960791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.91028	18.25582	0.34554
y	-18.50822	18.22194	-0.28628
z	-13.78738	12.18915	-1.59823
μ [Debye]			4.21946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86889712	Eh
Final Single Point Energy	-1094.89385791
CPCM Dielectric	-0.04017408	Eh
Nuclear Repulsion	2141.18619366	Eh
Dispersion correction	-0.024960791	Eh

Report data

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