Tetramethrin_RR_CONF193_gas

Title:	Tetramethrin_RR_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414994
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_CONF193_gas
O	-0.367698	0.814304	0.028415
O	-1.850512	2.216800	-0.872189
O	2.081984	-0.359832	-2.026509
O	2.344150	1.884086	1.923678
N	1.909769	0.991999	-0.162146
C	-3.825794	0.689262	1.053771
C	-3.995214	0.217875	-0.349133
C	-2.606740	0.245716	0.258869
C	-4.051308	2.148184	1.365732
C	-4.221705	-0.229630	2.185273
C	-4.644310	-1.077828	-0.675352
C	-1.614600	1.207834	-0.258891
C	-4.310042	-1.869019	-1.695595
C	0.682354	1.641818	-0.456919
C	-5.036670	-3.152937	-1.958194
C	-3.202041	-1.553560	-2.653171
C	3.658812	-0.503150	-0.197199
C	3.735616	0.153068	0.960345
C	4.611759	-1.545637	-0.653197
C	4.776589	-0.062653	1.996516
C	5.869430	-1.501111	0.217163
C	5.530698	-1.361282	1.701893
C	2.478070	-0.005642	-0.951964
C	2.610856	1.124536	1.035293
H	-4.161910	1.015021	-1.070034
H	-2.191614	-0.711012	0.554175
H	-3.795931	2.802447	0.536052
H	-5.103779	2.311116	1.605432
H	-3.464962	2.458543	2.232641
H	-5.286107	-0.129169	2.407908
H	-4.027884	-1.278238	1.960088
H	-3.670250	0.021926	3.092495
H	-5.472769	-1.380043	-0.040799
H	0.664520	2.614797	0.034129
H	0.596567	1.781763	-1.534413
H	-5.492457	-3.151235	-2.951353
H	-4.349971	-4.002918	-1.933155
H	-5.824008	-3.336026	-1.228044
H	-2.422180	-2.318526	-2.611452
H	-3.573882	-1.546600	-3.680841
H	-2.734276	-0.589774	-2.465370
H	4.130553	-2.527121	-0.591559
H	4.855240	-1.402601	-1.708233
H	5.461579	0.791422	2.003720
H	4.323913	-0.085660	2.990230
H	6.465775	-2.399396	0.051307
H	6.490079	-0.655294	-0.092586
H	6.442052	-1.402666	2.300077
H	4.916789	-2.211426	2.013277

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	1.422300
O1	C12	1.338721
O2	C12	1.204077
O3	C23	1.198742
O4	C24	1.198865
N5	C14	1.419755
N5	C23	1.393580
N5	C24	1.393897
C6	C9	1.508850
C6	C8	1.521412
C6	C7	1.489647
C6	C10	1.510432
C7	H25	1.087625
C7	C8	1.516015
C7	C11	1.485460
C8	H26	1.083911
C8	C12	1.475835
C9	H29	1.091630
C9	H28	1.091649
C9	H27	1.087036
C10	H32	1.091070
C10	H30	1.092067
C10	H31	1.089887
C11	C13	1.333647
C11	H33	1.086433
C13	C15	1.498463
C13	C16	1.498043
C14	H35	1.089925
C14	H34	1.090016
C15	H36	1.092753
C15	H37	1.093001
C15	H38	1.089285
C16	H41	1.087638
C16	H40	1.092895
C16	H39	1.093205
C17	C19	1.484190
C17	C23	1.487056
C17	C18	1.332827
C18	C20	1.484524
C18	C24	1.488104
C19	H43	1.092174
C19	H42	1.094838
C19	C21	1.530113
C20	H44	1.094855
C20	C22	1.530333
C20	H45	1.092205
C21	H46	1.090895
C21	C22	1.529286
C21	H47	1.093872
C22	H48	1.090918
C22	H49	1.093887

Total SCF energy

	Value	Units
Total Energy	-1094.85625224	Eh
Nuclear Repulsion	2058.48990227	Eh
Electronic Energy	-3153.34615451	Eh
One Electron Energy	-5578.79337436	Eh
Two Electron Energy	2425.44721984	Eh
Potential Energy	-2184.95150070	Eh
Kinetic Energy	1090.09524845	Eh
Virial Ratio	2.00436751
Dispersion correction	-0.022412549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.26033	17.28713	1.02680
y	-14.73961	13.48839	-1.25122
z	2.05622	-1.55058	0.50564
μ [Debye]			4.31024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85625224	Eh
Final Single Point Energy	-1094.87866479
Nuclear Repulsion	2058.48990227	Eh
Dispersion correction	-0.022412549	Eh

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