Tetramethrin_RS_CONF24_water

Title:	Tetramethrin_RS_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443761
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_CONF24_water
O	1.338312	-1.500288	-0.142115
O	2.045569	-1.521581	-2.266113
O	-1.047973	-0.592644	-2.409135
O	-1.366773	-1.785533	1.958476
N	-0.991930	-1.538355	-0.305154
C	3.905488	-0.141895	0.652058
C	3.004815	0.967389	0.233380
C	3.237199	-0.221811	-0.709353
C	5.392619	0.122672	0.585260
C	3.541421	-1.066526	1.788750
C	1.705484	1.251340	0.889912
C	2.165777	-1.136068	-1.124119
C	0.754568	2.042034	0.383608
C	0.203061	-2.306768	-0.425624
C	-0.473896	2.385765	1.169220
C	0.821079	2.647056	-0.983922
C	-2.614548	0.054760	-0.680976
C	-2.705607	-0.292149	0.603549
C	-3.482309	1.047224	-1.358076
C	-3.679381	0.264401	1.573081
C	-4.707052	1.330062	-0.486961
C	-4.334233	1.515027	0.983139
C	-1.484635	-0.686156	-1.288919
C	-1.643706	-1.282892	0.898013
H	3.515671	1.853748	-0.132400
H	3.891167	-0.003024	-1.545098
H	5.652267	0.787877	-0.238932
H	5.738318	0.588348	1.510016
H	5.949336	-0.806843	0.452620
H	2.475779	-1.160055	1.974567
H	3.939328	-2.067171	1.612576
H	3.997202	-0.693475	2.707818
H	1.546347	0.831654	1.878709
H	0.185639	-3.103273	0.313854
H	0.255512	-2.750435	-1.416415
H	-0.577461	1.775626	2.066660
H	-0.449950	3.435032	1.476870
H	-1.374890	2.266079	0.565513
H	0.655237	3.726360	-0.944332
H	1.767366	2.469258	-1.491910
H	0.025779	2.237614	-1.613626
H	-2.906974	1.963559	-1.529063
H	-3.778560	0.687377	-2.345803
H	-4.431678	-0.495802	1.805386
H	-3.181504	0.493916	2.518289
H	-5.219257	2.219030	-0.856408
H	-5.412434	0.499698	-0.579163
H	-5.221199	1.769657	1.564299
H	-3.645761	2.359298	1.077809

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	1.421120
O1	C12	1.334798
O2	C12	1.211289
O3	C23	1.205944
O4	C24	1.205787
N5	C23	1.391688
N5	C24	1.392007
N5	C14	1.425824
C6	C10	1.509820
C6	C8	1.518696
C6	C7	1.488964
C6	C9	1.511958
C7	C11	1.483214
C7	H25	1.086463
C7	C8	1.535234
C8	H26	1.083518
C8	C12	1.468279
C9	H28	1.091575
C9	H27	1.090508
C9	H29	1.091570
C10	H30	1.085757
C10	H32	1.091599
C10	H31	1.091173
C11	C13	1.336332
C11	H33	1.085901
C13	C16	1.496868
C13	C15	1.498153
C14	H34	1.086992
C14	H35	1.086857
C15	H36	1.090135
C15	H37	1.093702
C15	H38	1.091136
C16	H40	1.088634
C16	H39	1.092688
C16	H41	1.093925
C17	C19	1.482045
C17	C18	1.333657
C17	C23	1.481639
C18	C24	1.481862
C18	C20	1.482557
C19	H42	1.095407
C19	C21	1.529325
C19	H43	1.092181
C20	H45	1.092692
C20	H44	1.094452
C20	C22	1.530009
C21	C22	1.527874
C21	H46	1.090463
C21	H47	1.093421
C22	H49	1.093503
C22	H48	1.090547

Solvation input


CPCM Dielectric	-0.04289185Eh
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	-1094.86413584	Eh
Nuclear Repulsion	2244.63732891	Eh
Electronic Energy	-3339.50146475	Eh
One Electron Energy	-5951.35535041	Eh
Two Electron Energy	2611.85388566	Eh
Potential Energy	-2184.91654895	Eh
Kinetic Energy	1090.05241312	Eh
Virial Ratio	2.00441421
Dispersion correction	-0.029689164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17274	-4.52576	-1.35303
y	18.40283	-16.85975	1.54308
z	8.85622	-7.43460	1.42162
μ [Debye]			6.34574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86413584	Eh
Final Single Point Energy	-1094.893825
CPCM Dielectric	-0.04289185	Eh
Nuclear Repulsion	2244.63732891	Eh
Dispersion correction	-0.029689164	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License