Tetramethrin_1R_CONF51_gas

Title:	Tetramethrin_1R_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444326
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_1R_CONF51_gas
O	0.428006	1.668063	-0.182214
O	1.643586	1.947529	1.685493
O	-2.951571	2.095628	-1.489012
O	-1.089859	-0.368448	1.850217
N	-1.788242	1.171315	0.280555
C	4.062980	1.206112	-0.145095
C	3.584843	-0.038820	0.519955
C	2.589357	0.840873	-0.213947
C	4.542948	2.352982	0.710353
C	4.805742	1.090752	-1.455234
C	3.916841	-1.388302	-0.004858
C	1.547820	1.543050	0.559398
C	3.067637	-2.409561	-0.128356
C	-0.751061	2.137636	0.443807
C	3.519364	-3.732998	-0.668271
C	1.619917	-2.338456	0.250826
C	-3.543937	-0.059257	-0.556953
C	-3.004265	-0.777326	0.427393
C	-4.728107	-0.462860	-1.355677
C	-3.481875	-2.108903	0.875957
C	-5.434807	-1.632622	-0.666852
C	-4.443444	-2.683929	-0.165982
C	-2.772639	1.206034	-0.704801
C	-1.845581	-0.028816	0.982610
H	3.511081	0.035082	1.602874
H	2.254872	0.469585	-1.175656
H	5.606857	2.227582	0.919529
H	4.021502	2.418568	1.660966
H	4.420273	3.306059	0.193037
H	4.455950	0.255078	-2.061301
H	5.874300	0.948363	-1.280849
H	4.686310	2.001897	-2.043518
H	4.953864	-1.547411	-0.288718
H	-1.065664	3.056731	-0.048375
H	-0.580764	2.325523	1.502714
H	3.380905	-4.525670	0.071244
H	4.569873	-3.723046	-0.956611
H	2.932518	-4.020029	-1.544690
H	0.982422	-2.429001	-0.633512
H	1.350849	-1.421217	0.766962
H	1.356717	-3.171100	0.907560
H	-5.404336	0.384848	-1.486458
H	-4.406421	-0.742178	-2.364324
H	-2.635236	-2.777822	1.046122
H	-3.977479	-2.007002	1.846945
H	-6.015526	-1.252442	0.178627
H	-6.149708	-2.088102	-1.353602
H	-3.867433	-3.069233	-1.012296
H	-4.979872	-3.534952	0.256186

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	1.415133
O1	C12	1.348925
O2	C12	1.200360
O3	C23	1.199325
O4	C24	1.199670
N5	C24	1.391576
N5	C14	1.426945
N5	C23	1.393259
C6	C8	1.519771
C6	C10	1.510453
C6	C9	1.509129
C6	C7	1.490222
C7	C11	1.485514
C7	H25	1.087941
C7	C8	1.517717
C8	H26	1.083799
C8	C12	1.475098
C9	H29	1.091339
C9	H28	1.086219
C9	H27	1.091505
C10	H32	1.091113
C10	H31	1.092017
C10	H30	1.089965
C11	C13	1.333930
C11	H33	1.086880
C13	C15	1.499017
C13	C16	1.498242
C14	H34	1.089015
C14	H35	1.088846
C15	H38	1.093108
C15	H37	1.089407
C15	H36	1.092878
C16	H40	1.086334
C16	H41	1.092643
C16	H39	1.093916
C17	C19	1.484289
C17	C23	1.489201
C17	C18	1.332594
C18	C20	1.484055
C18	C24	1.486971
C19	H42	1.092245
C19	H43	1.094929
C19	C21	1.530440
C20	H44	1.092340
C20	H45	1.094909
C20	C22	1.530002
C21	H46	1.093895
C21	H47	1.090950
C21	C22	1.529352
C22	H48	1.093844
C22	H49	1.090972

Total SCF energy

	Value	Units
Total Energy	-1094.85385322	Eh
Nuclear Repulsion	2115.38806863	Eh
Electronic Energy	-3210.24192185	Eh
One Electron Energy	-5692.68954390	Eh
Two Electron Energy	2482.44762205	Eh
Potential Energy	-2184.94760009	Eh
Kinetic Energy	1090.09374687	Eh
Virial Ratio	2.00436669
Dispersion correction	-0.024133806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.44211	-15.32674	-0.88463
y	-17.29803	16.05419	-1.24384
z	-5.85296	5.19781	-0.65515
μ [Debye]			4.22194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85385322	Eh
Final Single Point Energy	-1094.87798702
Nuclear Repulsion	2115.38806863	Eh
Dispersion correction	-0.024133806	Eh

Report data

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