Tetramethrin_RR_CONF191_water

Title:	Tetramethrin_RR_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464339
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF191_water
O	-0.160811	0.153202	-0.568991
O	-1.711443	0.527007	-2.128653
O	2.331447	2.451216	-0.216797
O	2.478679	-2.017015	-1.017560
N	2.113275	0.256014	-0.885148
C	-3.421145	1.120762	0.481069
C	-3.835130	-0.173327	-0.151640
C	-2.368758	0.078704	0.133780
C	-3.541923	2.386435	-0.330317
C	-3.662057	1.342762	1.954081
C	-4.537348	-1.234985	0.597223
C	-1.425902	0.277083	-0.978974
C	-5.654537	-1.867772	0.223118
C	0.861258	0.340533	-1.548870
C	-6.258485	-2.928894	1.093679
C	-6.408132	-1.600680	-1.043704
C	3.946226	0.761006	0.415303
C	3.993867	-0.549907	0.172679
C	4.946840	1.521622	1.201533
C	5.071214	-1.462028	0.626442
C	5.847997	0.545997	1.960221
C	6.272292	-0.635245	1.088722
C	2.733143	1.315120	-0.230743
C	2.807060	-0.922991	-0.633345
H	-4.103031	-0.079779	-1.198747
H	-1.947630	-0.437136	0.989790
H	-3.477452	2.219106	-1.403226
H	-4.509085	2.852832	-0.133716
H	-2.769703	3.106006	-0.051392
H	-3.491479	0.449209	2.552826
H	-3.000206	2.123400	2.333423
H	-4.689579	1.669269	2.126093
H	-4.093764	-1.518273	1.547368
H	0.770130	1.317705	-2.021416
H	0.805251	-0.431473	-2.315738
H	-7.278104	-2.662673	1.384322
H	-6.329412	-3.880275	0.560261
H	-5.681301	-3.094611	2.003133
H	-5.948312	-0.848035	-1.680670
H	-6.511890	-2.516971	-1.630027
H	-7.423699	-1.265536	-0.818156
H	5.535809	2.146946	0.523196
H	4.447759	2.208874	1.888433
H	4.695789	-2.089902	1.440548
H	5.352696	-2.145744	-0.177507
H	6.727491	1.074856	2.328734
H	5.314044	0.173234	2.838546
H	6.966348	-1.274433	1.635365
H	6.810485	-0.263429	0.212492

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	1.428244
O1	C12	1.335623
O2	C12	1.210685
O3	C23	1.205101
O4	C24	1.205132
N5	C14	1.419583
N5	C23	1.390751
N5	C24	1.390969
C6	C7	1.498790
C6	C8	1.521188
C6	C10	1.509002
C6	C9	1.508265
C7	C8	1.515002
C7	H25	1.084876
C7	C11	1.476829
C8	H26	1.084524
C8	C12	1.471922
C9	H29	1.091744
C9	H27	1.087791
C9	H28	1.091595
C10	H30	1.089050
C10	H32	1.091786
C10	H31	1.091487
C11	H33	1.086183
C11	C13	1.337343
C13	C16	1.498026
C13	C15	1.499536
C14	H34	1.089252
C14	H35	1.089595
C15	H38	1.089821
C15	H36	1.093147
C15	H37	1.093019
C16	H41	1.092964
C16	H40	1.092762
C16	H39	1.087950
C17	C19	1.482539
C17	C23	1.481887
C17	C18	1.334027
C18	C24	1.482355
C18	C20	1.482748
C19	H42	1.094557
C19	H43	1.092350
C19	C21	1.529554
C20	H44	1.094504
C20	C22	1.529661
C20	H45	1.092261
C21	H46	1.090414
C21	H47	1.093395
C21	C22	1.528028
C22	H49	1.093471
C22	H48	1.090456

Solvation input


CPCM Dielectric	-0.03744706Eh
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	-1094.87169946	Eh
Nuclear Repulsion	2026.45477434	Eh
Electronic Energy	-3121.32647381	Eh
One Electron Energy	-5514.98951838	Eh
Two Electron Energy	2393.66304458	Eh
Potential Energy	-2184.91074224	Eh
Kinetic Energy	1090.03904277	Eh
Virial Ratio	2.00443347
Dispersion correction	-0.021528130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.08278	23.40025	1.31747
y	-2.80945	2.62292	-0.18653
z	12.20261	-10.48232	1.72030
μ [Debye]			5.52801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87169946	Eh
Final Single Point Energy	-1094.89322759
CPCM Dielectric	-0.03744706	Eh
Nuclear Repulsion	2026.45477434	Eh
Dispersion correction	-0.021528130	Eh

Report data

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