Tetramethrin_RR_CONF225_water

Title:	Tetramethrin_RR_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406760
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_CONF225_water
O	-0.643275	0.689752	1.358846
O	-0.754084	2.558943	0.133159
O	2.312274	2.768943	0.229612
O	1.638506	-1.553410	1.472685
N	1.701057	0.722323	1.117212
C	-2.283966	-0.261372	-1.201847
C	-2.970515	-0.462034	0.120677
C	-2.389187	0.890666	-0.215748
C	-0.957001	-0.946037	-1.423771
C	-3.100783	-0.132479	-2.463517
C	-4.436333	-0.595474	0.249783
C	-1.196513	1.472788	0.426892
C	-5.083188	-1.562502	0.908772
C	0.593061	1.079951	1.943969
C	-6.579599	-1.563244	0.999779
C	-4.416923	-2.703409	1.616519
C	3.370569	0.711456	-0.470434
C	3.173651	-0.558158	-0.112561
C	4.378777	1.172547	-1.455056
C	3.913166	-1.723960	-0.653563
C	5.373992	0.043644	-1.730558
C	4.674725	-1.302592	-1.911607
C	2.428663	1.571140	0.287958
C	2.101656	-0.593810	0.907977
H	-2.390791	-1.046810	0.825402
H	-3.095280	1.658798	-0.514088
H	-0.294054	-0.334401	-2.039434
H	-0.438714	-1.184588	-0.497274
H	-1.115595	-1.888290	-1.951429
H	-3.359805	-1.119462	-2.851768
H	-4.026689	0.420685	-2.312366
H	-2.529630	0.385577	-3.236016
H	-5.031955	0.177751	-0.227378
H	0.647314	0.535881	2.882811
H	0.628083	2.146351	2.157188
H	-7.000096	-2.469290	0.556119
H	-6.905930	-1.552194	2.043135
H	-7.024397	-0.703456	0.499450
H	-3.350711	-2.784451	1.412989
H	-4.545270	-2.615082	2.698921
H	-4.879834	-3.650705	1.329200
H	3.870307	1.475018	-2.375988
H	4.890566	2.064180	-1.086103
H	4.601983	-2.099038	0.109854
H	3.224852	-2.544414	-0.868399
H	5.960027	0.283540	-2.618281
H	6.079001	-0.023447	-0.897361
H	5.402928	-2.071421	-2.171695
H	3.974667	-1.236410	-2.748881

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	1.422375
O1	C12	1.337070
O2	C12	1.209031
O3	C23	1.204858
O4	C24	1.205917
N5	C23	1.391964
N5	C14	1.427964
N5	C24	1.391569
C6	C10	1.508514
C6	C8	1.520084
C6	C7	1.503557
C6	C9	1.509587
C7	C8	1.510272
C7	C11	1.477531
C7	H25	1.083827
C8	C12	1.474559
C8	H26	1.085173
C9	H29	1.091520
C9	H27	1.092080
C9	H28	1.088083
C10	H31	1.089100
C10	H32	1.091491
C10	H30	1.091772
C11	H33	1.086428
C11	C13	1.337098
C13	C15	1.499176
C13	C16	1.498827
C14	H34	1.086453
C14	H35	1.088071
C15	H38	1.089683
C15	H37	1.093255
C15	H36	1.092964
C16	H40	1.093558
C16	H39	1.088485
C16	H41	1.092798
C17	C19	1.482757
C17	C23	1.483712
C17	C18	1.333705
C18	C20	1.482788
C18	C24	1.480521
C19	C21	1.529960
C19	H43	1.092275
C19	H42	1.094599
C20	H44	1.094513
C20	C22	1.529771
C20	H45	1.092280
C21	H46	1.090431
C21	C22	1.527778
C21	H47	1.093506
C22	H48	1.090423
C22	H49	1.093384

Solvation input


CPCM Dielectric	-0.04332814Eh
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	-1094.86861893	Eh
Nuclear Repulsion	2128.31237236	Eh
Electronic Energy	-3223.18099128	Eh
One Electron Energy	-5718.78354313	Eh
Two Electron Energy	2495.60255185	Eh
Potential Energy	-2184.90236318	Eh
Kinetic Energy	1090.03374425	Eh
Virial Ratio	2.00443553
Dispersion correction	-0.024609264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.12066	16.92099	0.80033
y	-16.81203	14.91668	-1.89535
z	-11.42103	10.69301	-0.72802
μ [Debye]			5.54724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86861893	Eh
Final Single Point Energy	-1094.89322819
CPCM Dielectric	-0.04332814	Eh
Nuclear Repulsion	2128.31237236	Eh
Dispersion correction	-0.024609264	Eh

Report data

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