Tetramethrin_RR_CONF124_water

Title:	Tetramethrin_RR_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408052
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_CONF124_water
O	-0.395697	0.908361	-0.701921
O	-1.772184	2.033408	0.666008
O	2.862346	1.163370	-2.341708
O	1.387389	0.725583	1.931148
N	1.851337	1.225879	-0.267751
C	-2.772530	-0.900888	1.240700
C	-3.767752	-0.176606	0.402739
C	-2.316107	-0.190321	-0.030939
C	-2.411876	-0.345466	2.596462
C	-2.714020	-2.408024	1.181690
C	-4.792514	-0.887175	-0.405860
C	-1.507261	1.034232	0.038981
C	-5.298267	-0.441043	-1.558565
C	0.630774	1.886362	-0.593815
C	-6.362876	-1.199123	-2.290290
C	-4.870035	0.840949	-2.203300
C	3.837246	0.070762	-0.414212
C	3.399028	-0.075037	0.837327
C	5.114472	-0.467671	-0.940642
C	4.096350	-0.835349	1.902469
C	5.999009	-0.909373	0.226726
C	5.208648	-1.682950	1.280984
C	2.842262	0.866170	-1.173718
C	2.107395	0.642075	0.966747
H	-4.087012	0.778375	0.813583
H	-2.062172	-0.851994	-0.850999
H	-3.023642	-0.830352	3.359403
H	-1.366021	-0.542861	2.839939
H	-2.582820	0.725294	2.680606
H	-2.916252	-2.796874	0.183883
H	-1.725790	-2.762180	1.480291
H	-3.442129	-2.847743	1.866336
H	-5.172168	-1.821658	-0.001848
H	0.395841	2.631573	0.162422
H	0.745290	2.383989	-1.554261
H	-6.036530	-1.451949	-3.302174
H	-6.634201	-2.123470	-1.780717
H	-7.267320	-0.595417	-2.400355
H	-5.693721	1.560001	-2.208720
H	-4.023364	1.311956	-1.706768
H	-4.600237	0.677422	-3.249414
H	4.906505	-1.307478	-1.610777
H	5.618908	0.286464	-1.549074
H	4.505319	-0.135368	2.637532
H	3.386402	-1.463077	2.446003
H	6.819024	-1.522080	-0.149393
H	6.452078	-0.027436	0.688109
H	5.878272	-2.035631	2.066013
H	4.768910	-2.571956	0.820668

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	1.341773
O1	C14	1.421906
O2	C12	1.209008
O3	C23	1.205376
O4	C24	1.206421
N5	C14	1.425598
N5	C24	1.389380
N5	C23	1.390000
C6	C10	1.509425
C6	C8	1.526530
C6	C7	1.489037
C6	C9	1.508859
C7	C8	1.515103
C7	H25	1.087524
C7	C11	1.486229
C8	C12	1.469235
C8	H26	1.083878
C9	H29	1.087579
C9	H27	1.091536
C9	H28	1.091814
C10	H30	1.089826
C10	H31	1.091415
C10	H32	1.091895
C11	H33	1.086564
C11	C13	1.335496
C13	C16	1.497521
C13	C15	1.497831
C14	H34	1.087395
C14	H35	1.087751
C15	H38	1.092975
C15	H36	1.092855
C15	H37	1.089816
C16	H40	1.088689
C16	H41	1.092651
C16	H39	1.093400
C17	C23	1.483077
C17	C19	1.482682
C17	C18	1.334032
C18	C20	1.482855
C18	C24	1.483009
C19	C21	1.529789
C19	H42	1.094352
C19	H43	1.092412
C20	C22	1.530320
C20	H44	1.094325
C20	H45	1.092473
C21	H47	1.093599
C21	C22	1.527924
C21	H46	1.090550
C22	H48	1.090436
C22	H49	1.093431

Solvation input


CPCM Dielectric	-0.03658552Eh
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	-1094.86818394	Eh
Nuclear Repulsion	2082.79072650	Eh
Electronic Energy	-3177.65891044	Eh
One Electron Energy	-5627.95062712	Eh
Two Electron Energy	2450.29171668	Eh
Potential Energy	-2184.90920211	Eh
Kinetic Energy	1090.04101817	Eh
Virial Ratio	2.00442843
Dispersion correction	-0.023236549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.98200	17.40242	1.42043
y	-15.49885	13.79423	-1.70462
z	1.31472	-1.46707	-0.15235
μ [Debye]			5.65317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86818394	Eh
Final Single Point Energy	-1094.89142049
CPCM Dielectric	-0.03658552	Eh
Nuclear Repulsion	2082.7907265	Eh
Dispersion correction	-0.023236549	Eh

Report data

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