Tetramethrin_RS_CONF2_water

Title:	Tetramethrin_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403658
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_CONF2_water
O	1.213476	-1.836343	-1.115902
O	1.287744	-1.269725	1.043766
O	-1.168883	-0.640194	-2.702616
O	-1.556577	-2.154522	1.567648
N	-1.097251	-1.682890	-0.650001
C	4.045518	-0.011187	0.475527
C	3.073456	1.015589	0.013512
C	2.944791	-0.438164	-0.475740
C	5.419566	0.020947	-0.153502
C	4.083262	-0.471969	1.912041
C	2.042816	1.616012	0.894568
C	1.765741	-1.205163	-0.063553
C	0.954648	2.253238	0.452367
C	0.007724	-2.555093	-0.904161
C	-0.048227	2.837069	1.398723
C	0.624259	2.410286	-0.998887
C	-2.526778	0.117021	-0.843701
C	-2.633814	-0.330160	0.408094
C	-3.270769	1.269919	-1.405978
C	-3.539106	0.229659	1.439864
C	-3.924357	2.057893	-0.269138
C	-4.568527	1.139877	0.769068
C	-1.541152	-0.729378	-1.558536
C	-1.719971	-1.485525	0.579177
H	3.433632	1.668559	-0.776395
H	3.247605	-0.607296	-1.502115
H	5.888620	-0.963741	-0.112905
H	5.383022	0.331401	-1.198291
H	6.066355	0.720248	0.379329
H	4.795741	0.142908	2.464796
H	3.131463	-0.410793	2.430124
H	4.429172	-1.505102	1.972716
H	2.191619	1.535600	1.966649
H	0.093833	-3.265091	-0.082581
H	-0.155292	-3.108593	-1.825177
H	0.218775	2.665980	2.441226
H	-0.153869	3.914084	1.246156
H	-1.038571	2.403941	1.227619
H	1.430999	2.108875	-1.664716
H	-0.254851	1.814352	-1.257225
H	0.365611	3.446786	-1.227790
H	-2.599201	1.907887	-1.985763
H	-4.025009	0.905281	-2.110406
H	-4.027892	-0.574736	1.994096
H	-2.947269	0.787135	2.173252
H	-3.166622	2.677083	0.219438
H	-4.669216	2.740066	-0.679947
H	-5.330279	0.522812	0.284424
H	-5.080820	1.733344	1.526943

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	1.419603
O1	C12	1.345668
O2	C12	1.207810
O3	C23	1.206423
O4	C24	1.204711
N5	C14	1.430491
N5	C23	1.389845
N5	C24	1.391981
C6	C10	1.509078
C6	C9	1.511528
C6	C8	1.516185
C6	C7	1.487492
C7	C11	1.482898
C7	H25	1.086301
C7	C8	1.539260
C8	C12	1.465723
C8	H26	1.083396
C9	H27	1.091453
C9	H28	1.090551
C9	H29	1.091452
C10	H30	1.091439
C10	H32	1.091192
C10	H31	1.085391
C11	H33	1.085341
C11	C13	1.336304
C13	C16	1.496649
C13	C15	1.497400
C14	H34	1.089268
C14	H35	1.086833
C15	H38	1.094375
C15	H37	1.092885
C15	H36	1.089667
C16	H39	1.088580
C16	H41	1.092533
C16	H40	1.093028
C17	C18	1.333573
C17	C23	1.482848
C17	C19	1.482853
C18	C24	1.482986
C18	C20	1.482397
C19	H43	1.094558
C19	H42	1.092775
C19	C21	1.529865
C20	H45	1.094947
C20	H44	1.092308
C20	C22	1.529108
C21	H46	1.093739
C21	H47	1.090385
C21	C22	1.528260
C22	H49	1.090423
C22	H48	1.093579

Solvation input


CPCM Dielectric	-0.04248984Eh
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	-1094.86646007	Eh
Nuclear Repulsion	2239.94435144	Eh
Electronic Energy	-3334.81081151	Eh
One Electron Energy	-5942.62031327	Eh
Two Electron Energy	2607.80950176	Eh
Potential Energy	-2184.91993484	Eh
Kinetic Energy	1090.05347477	Eh
Virial Ratio	2.00441537
Dispersion correction	-0.028677027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58610	-7.23543	-0.64933
y	20.38952	-18.91756	1.47196
z	5.68815	-6.29289	-0.60473
μ [Debye]			4.36864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86646007	Eh
Final Single Point Energy	-1094.8951371
CPCM Dielectric	-0.04248984	Eh
Nuclear Repulsion	2239.94435144	Eh
Dispersion correction	-0.028677027	Eh

Report data

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