Tetramethrin_RS_CONF240_water

Title:	Tetramethrin_RS_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407795
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_CONF240_water
O	1.160313	-1.370532	-0.400013
O	2.584481	-2.703789	-1.470786
O	-1.244773	-0.277197	-2.406385
O	-1.455200	-2.106489	1.745357
N	-1.123535	-1.506081	-0.458216
C	3.574562	0.078339	0.722674
C	3.153583	0.825188	-0.499570
C	3.409044	-0.673992	-0.591347
C	5.010724	0.245142	1.162036
C	2.636818	-0.149258	1.883793
C	1.805385	1.410358	-0.721117
C	2.367164	-1.676951	-0.862490
C	1.259049	2.394613	-0.003649
C	0.070139	-2.227771	-0.731829
C	-0.102004	2.928315	-0.335726
C	1.926702	3.046052	1.167350
C	-2.727597	0.146847	-0.540451
C	-2.799343	-0.401567	0.673953
C	-3.593227	1.242831	-1.036695
C	-3.782739	-0.028972	1.719282
C	-4.350331	1.864633	0.137714
C	-4.900814	0.802376	1.088004
C	-1.637318	-0.516927	-1.291707
C	-1.744602	-1.437050	0.785960
H	3.954642	1.387540	-0.974964
H	4.339024	-0.956320	-1.070438
H	5.111474	1.124573	1.801547
H	5.349237	-0.621483	1.733037
H	5.685073	0.370891	0.314219
H	2.770534	-1.149998	2.298503
H	2.872028	0.561012	2.677515
H	1.587344	-0.020466	1.636778
H	1.254367	1.041313	-1.580505
H	0.094552	-3.134228	-0.128420
H	0.093753	-2.501237	-1.785672
H	-0.528911	2.449113	-1.216887
H	-0.791876	2.778728	0.499678
H	-0.069120	4.005469	-0.518288
H	1.993434	4.125606	1.008736
H	1.342149	2.906063	2.080020
H	2.933505	2.675376	1.349701
H	-2.990928	1.993948	-1.553516
H	-4.288763	0.845379	-1.782491
H	-4.183254	-0.924605	2.199447
H	-3.276243	0.536739	2.507526
H	-3.675599	2.527099	0.687531
H	-5.162130	2.486511	-0.240803
H	-5.574686	0.139184	0.538214
H	-5.494549	1.271669	1.873167

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	1.328257
O1	C14	1.425987
O2	C12	1.213115
O3	C23	1.205848
O4	C24	1.205133
N5	C14	1.421463
N5	C23	1.391800
N5	C24	1.392287
C6	C9	1.511100
C6	C10	1.509755
C6	C8	1.523171
C6	C7	1.492946
C7	C11	1.486319
C7	H25	1.088088
C7	C8	1.523556
C8	H26	1.083559
C8	C12	1.471380
C9	H29	1.090575
C9	H28	1.091637
C9	H27	1.092027
C10	H30	1.091487
C10	H32	1.085817
C10	H31	1.090780
C11	C13	1.334916
C11	H33	1.085524
C13	C16	1.497121
C13	C15	1.499193
C14	H35	1.089002
C14	H34	1.089203
C15	H37	1.093709
C15	H38	1.093010
C15	H36	1.090105
C16	H39	1.093183
C16	H40	1.092825
C16	H41	1.088258
C17	C18	1.334422
C17	C23	1.481111
C17	C19	1.482145
C18	C24	1.482312
C18	C20	1.482770
C19	H42	1.092724
C19	H43	1.094509
C19	C21	1.529405
C20	C22	1.529622
C20	H45	1.094484
C20	H44	1.092305
C21	C22	1.527898
C21	H46	1.093811
C21	H47	1.090424
C22	H49	1.090522
C22	H48	1.093708

Solvation input


CPCM Dielectric	-0.03803732Eh
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	-1094.86475360	Eh
Nuclear Repulsion	2212.28135006	Eh
Electronic Energy	-3307.14610366	Eh
One Electron Energy	-5886.19513671	Eh
Two Electron Energy	2579.04903305	Eh
Potential Energy	-2184.90983839	Eh
Kinetic Energy	1090.04508479	Eh
Virial Ratio	2.00442153
Dispersion correction	-0.028397471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20087	-4.84972	-1.64885
y	22.74380	-20.44080	2.30299
z	11.67257	-10.40314	1.26943
μ [Debye]			7.88939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8647536	Eh
Final Single Point Energy	-1094.89315107
CPCM Dielectric	-0.03803732	Eh
Nuclear Repulsion	2212.28135006	Eh
Dispersion correction	-0.028397471	Eh

Report data

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