Tetramethrin_RR_CONF169_water

Title:	Tetramethrin_RR_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408033
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_CONF169_water
O	-0.231014	0.972974	0.158582
O	-1.769040	2.253735	-0.831168
O	2.073383	-0.077424	-2.104827
O	2.515219	1.758834	2.025854
N	2.037729	1.135717	-0.143209
C	-3.777704	0.596114	0.932335
C	-3.709847	-0.038510	-0.422148
C	-2.422659	0.258382	0.335229
C	-4.247601	2.026554	1.028072
C	-4.184492	-0.233723	2.127133
C	-4.071532	-1.448315	-0.662786
C	-1.490519	1.273052	-0.178547
C	-4.780168	-1.932025	-1.688728
C	0.808216	1.823187	-0.326655
C	-5.059024	-3.401930	-1.794480
C	-5.358640	-1.110882	-2.799605
C	3.713758	-0.431900	-0.359366
C	3.842081	0.106026	0.854792
C	4.609322	-1.464192	-0.935426
C	4.889061	-0.255201	1.840915
C	5.878007	-1.568487	-0.087300
C	5.567504	-1.556793	1.408829
C	2.536686	0.177461	-1.021694
C	2.757779	1.098807	1.047055
H	-3.906711	0.649548	-1.237384
H	-1.935493	-0.600853	0.782001
H	-3.760433	2.546819	1.854988
H	-4.076322	2.598406	0.119273
H	-5.321851	2.039521	1.221704
H	-3.758156	-1.235487	2.115762
H	-3.860015	0.249556	3.050410
H	-5.270813	-0.332863	2.170740
H	-3.712599	-2.159863	0.075026
H	0.826687	2.759336	0.230326
H	0.675023	2.043453	-1.384740
H	-6.134345	-3.597142	-1.812400
H	-4.656608	-3.810657	-2.724972
H	-4.628417	-3.963884	-0.965940
H	-4.986145	-1.458407	-3.766469
H	-6.445050	-1.226133	-2.830960
H	-5.142656	-0.047311	-2.723145
H	4.081321	-2.422486	-0.964732
H	4.851362	-1.221171	-1.972482
H	5.618330	0.558403	1.905914
H	4.454317	-0.352335	2.838295
H	6.417835	-2.478726	-0.350339
H	6.538936	-0.730769	-0.326020
H	6.483947	-1.697679	1.982684
H	4.913126	-2.399241	1.648797

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	1.427696
O1	C12	1.337930
O2	C12	1.210466
O3	C23	1.205319
O4	C24	1.205205
N5	C14	1.420553
N5	C23	1.392461
N5	C24	1.391604
C6	C10	1.510513
C6	C9	1.508684
C6	C8	1.518797
C6	C7	1.497323
C7	H25	1.084799
C7	C8	1.522701
C7	C11	1.475220
C8	H26	1.084076
C8	C12	1.470512
C9	H29	1.091638
C9	H27	1.091695
C9	H28	1.087321
C10	H32	1.091707
C10	H31	1.091460
C10	H30	1.088771
C11	C13	1.337422
C11	H33	1.086048
C13	C15	1.499855
C13	C16	1.497649
C14	H35	1.088945
C14	H34	1.089470
C15	H37	1.093074
C15	H36	1.093044
C15	H38	1.089813
C16	H40	1.092956
C16	H39	1.092864
C16	H41	1.087970
C17	C19	1.483073
C17	C23	1.481721
C17	C18	1.334170
C18	C24	1.482663
C18	C20	1.482933
C19	C21	1.529626
C19	H43	1.092304
C19	H42	1.094519
C20	H45	1.092339
C20	C22	1.530074
C20	H44	1.094536
C21	C22	1.528055
C21	H47	1.093428
C21	H46	1.090476
C22	H49	1.093396
C22	H48	1.090425

Solvation input


CPCM Dielectric	-0.03746030Eh
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	-1094.87135672	Eh
Nuclear Repulsion	2035.58267337	Eh
Electronic Energy	-3130.45403009	Eh
One Electron Energy	-5533.29300437	Eh
Two Electron Energy	2402.83897428	Eh
Potential Energy	-2184.89919945	Eh
Kinetic Energy	1090.02784273	Eh
Virial Ratio	2.00444348
Dispersion correction	-0.021449889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.78244	22.00749	1.22504
y	-15.55582	13.79130	-1.76452
z	0.66064	0.01271	0.67335
μ [Debye]			5.72197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87135672	Eh
Final Single Point Energy	-1094.89280661
CPCM Dielectric	-0.0374603	Eh
Nuclear Repulsion	2035.58267337	Eh
Dispersion correction	-0.021449889	Eh

Report data

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