Tetramethrin_1R_CONF213_gas

Title:	Tetramethrin_1R_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408366
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_CONF213_gas
O	0.482662	1.310864	-0.436205
O	1.716366	3.082356	-0.995931
O	-2.512235	0.852114	-2.304909
O	-1.608461	1.190872	2.142179
N	-1.793689	1.306827	-0.156486
C	3.219137	0.387742	0.763235
C	2.747204	-0.457738	-0.383705
C	2.824237	1.035810	-0.553321
C	2.344064	0.525854	1.985658
C	4.692947	0.417788	1.086875
C	3.667547	-1.326245	-1.164602
C	1.646824	1.921795	-0.690100
C	4.133131	-2.506473	-0.753922
C	-0.675684	2.134691	-0.441859
C	5.041816	-3.332536	-1.612058
C	3.788060	-3.108508	0.574117
C	-3.561224	-0.152705	-0.369306
C	-3.297997	-0.051337	0.933248
C	-4.637074	-0.987846	-0.959799
C	-4.046858	-0.741768	2.012511
C	-5.154784	-1.971291	0.091784
C	-5.356410	-1.299749	1.450574
C	-2.598001	0.697734	-1.119621
C	-2.143663	0.868572	1.117939
H	1.739551	-0.847207	-0.267922
H	3.663153	1.415070	-1.127707
H	1.281566	0.434792	1.774100
H	2.504175	1.489014	2.474000
H	2.600691	-0.250432	2.709687
H	4.954035	1.347663	1.595022
H	5.317557	0.331489	0.199057
H	4.955411	-0.409015	1.750280
H	3.961541	-0.967877	-2.147139
H	-0.818987	2.598762	-1.417406
H	-0.590997	2.913447	0.316746
H	5.987591	-3.532258	-1.102030
H	5.267436	-2.844220	-2.559302
H	4.596760	-4.305978	-1.833532
H	4.692392	-3.341283	1.141451
H	3.254947	-4.053663	0.442639
H	3.166427	-2.457362	1.185641
H	-5.444085	-0.339506	-1.316011
H	-4.268475	-1.512473	-1.843948
H	-3.427262	-1.544308	2.425642
H	-4.233491	-0.056847	2.842536
H	-6.090122	-2.417656	-0.248695
H	-4.439743	-2.792321	0.197915
H	-5.789065	-2.008260	2.158521
H	-6.078935	-0.485030	1.347126

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	1.339019
O1	C14	1.421439
O2	C12	1.202194
O3	C23	1.198372
O4	C24	1.199744
N5	C24	1.392375
N5	C23	1.394827
N5	C14	1.420117
C6	C7	1.501009
C6	C10	1.509225
C6	C8	1.519624
C6	C9	1.509684
C7	C8	1.505121
C7	H25	1.086488
C7	C11	1.486989
C8	C12	1.479858
C8	H26	1.085144
C9	H29	1.092106
C9	H28	1.091692
C9	H27	1.087176
C10	H30	1.091351
C10	H32	1.092061
C10	H31	1.088947
C11	C13	1.333553
C11	H33	1.086388
C13	C16	1.498402
C13	C15	1.498161
C14	H34	1.089766
C14	H35	1.090465
C15	H37	1.089325
C15	H36	1.092935
C15	H38	1.093030
C16	H40	1.093075
C16	H39	1.092643
C16	H41	1.088292
C17	C19	1.484451
C17	C23	1.487958
C17	C18	1.332746
C18	C24	1.487559
C18	C20	1.484014
C19	H43	1.092162
C19	C21	1.530037
C19	H42	1.094760
C20	H45	1.092195
C20	C22	1.530373
C20	H44	1.094827
C21	H47	1.093909
C21	H46	1.090883
C21	C22	1.529030
C22	H49	1.093851
C22	H48	1.091039

Total SCF energy

	Value	Units
Total Energy	-1094.85307899	Eh
Nuclear Repulsion	2089.58063178	Eh
Electronic Energy	-3184.43371077	Eh
One Electron Energy	-5640.73017186	Eh
Two Electron Energy	2456.29646109	Eh
Potential Energy	-2184.94696802	Eh
Kinetic Energy	1090.09388903	Eh
Virial Ratio	2.00436585
Dispersion correction	-0.023895140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20870	-17.16749	-0.95879
y	-22.21457	20.50218	-1.71238
z	7.80162	-7.09821	0.70341
μ [Debye]			5.29910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85307899	Eh
Final Single Point Energy	-1094.87697413
Nuclear Repulsion	2089.58063178	Eh
Dispersion correction	-0.023895140	Eh

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