Tetramethrin_RR_CONF65_water

Title:	Tetramethrin_RR_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414804
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_CONF65_water
O	-0.178538	-0.996754	1.088582
O	-1.108003	-2.096032	-0.636210
O	1.699309	-0.945684	-1.617193
O	2.918173	-0.357770	2.717864
N	2.110152	-0.997018	0.652036
C	-2.556521	0.662520	-0.996913
C	-3.508457	-0.329500	-0.401442
C	-2.146992	-0.128126	0.237640
C	-1.942118	0.352894	-2.340653
C	-2.774220	2.140456	-0.781964
C	-4.709824	0.074085	0.354903
C	-1.126361	-1.181915	0.152731
C	-5.924631	-0.480899	0.286966
C	0.998380	-1.793397	1.062104
C	-7.048378	0.042382	1.130926
C	-6.298326	-1.633333	-0.594194
C	3.435632	0.406259	-0.608331
C	3.795583	0.575674	0.664948
C	4.041338	1.105009	-1.766986
C	4.881347	1.470253	1.133290
C	4.881406	2.282026	-1.267853
C	5.736407	1.899125	-0.060684
C	2.325729	-0.574539	-0.655656
C	2.931310	-0.276683	1.515332
H	-3.595175	-1.248807	-0.970569
H	-2.125939	0.447925	1.155985
H	-1.922660	-0.709348	-2.572230
H	-2.523898	0.843206	-3.123290
H	-0.920792	0.734064	-2.404668
H	-1.842255	2.686006	-0.940085
H	-3.506881	2.524843	-1.494134
H	-3.126338	2.378570	0.220470
H	-4.580104	0.905653	1.041234
H	0.893137	-2.650582	0.402135
H	1.176269	-2.150336	2.073226
H	-7.443004	-0.739816	1.784664
H	-6.739679	0.880024	1.755918
H	-7.884231	0.374293	0.509610
H	-5.475966	-2.016190	-1.194965
H	-6.687711	-2.461205	0.003839
H	-7.101344	-1.345897	-1.277482
H	4.659230	0.399051	-2.330721
H	3.263248	1.442073	-2.455560
H	4.442734	2.341393	1.630087
H	5.488965	0.966528	1.888446
H	5.516081	2.645970	-2.076449
H	4.217267	3.106319	-0.993777
H	6.372211	2.736491	0.228640
H	6.404042	1.078427	-0.337280

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	1.421435
O1	C12	1.344794
O2	C12	1.207632
O3	C23	1.206111
O4	C24	1.205334
N5	C23	1.391050
N5	C24	1.392287
N5	C14	1.427730
C6	C10	1.509268
C6	C9	1.509635
C6	C7	1.498290
C6	C8	1.522155
C7	C11	1.475880
C7	H25	1.084689
C7	C8	1.517420
C8	C12	1.469479
C8	H26	1.084267
C9	H28	1.091510
C9	H27	1.087366
C9	H29	1.092014
C10	H32	1.088834
C10	H31	1.091665
C10	H30	1.091415
C11	H33	1.085994
C11	C13	1.337303
C13	C15	1.499633
C13	C16	1.498064
C14	H35	1.086930
C14	H34	1.086923
C15	H36	1.093132
C15	H37	1.089750
C15	H38	1.093091
C16	H40	1.092994
C16	H41	1.092859
C16	H39	1.088017
C17	C18	1.333981
C17	C23	1.481921
C17	C19	1.482435
C18	C24	1.482104
C18	C20	1.482734
C19	H43	1.092323
C19	C21	1.529777
C19	H42	1.094516
C20	H45	1.092337
C20	H44	1.094565
C20	C22	1.529913
C21	H47	1.093461
C21	H46	1.090456
C21	C22	1.528037
C22	H49	1.093520
C22	H48	1.090476

Solvation input


CPCM Dielectric	-0.04024594Eh
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	-1094.87013490	Eh
Nuclear Repulsion	2076.71992347	Eh
Electronic Energy	-3171.59005837	Eh
One Electron Energy	-5615.91251959	Eh
Two Electron Energy	2444.32246122	Eh
Potential Energy	-2184.90870347	Eh
Kinetic Energy	1090.03856856	Eh
Virial Ratio	2.00443247
Dispersion correction	-0.022712908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.51915	22.44585	0.92670
y	13.39311	-11.54875	1.84435
z	-8.09559	8.05361	-0.04197
μ [Debye]			5.24755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8701349	Eh
Final Single Point Energy	-1094.89284781
CPCM Dielectric	-0.04024594	Eh
Nuclear Repulsion	2076.71992347	Eh
Dispersion correction	-0.022712908	Eh

Report data

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