Tetramethrin_RS_CONF311_gas

Title:	Tetramethrin_RS_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414730
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_RS_CONF311_gas
O	1.036894	-0.942958	-0.596386
O	2.545876	-1.834064	-1.969671
O	-1.432229	-3.157207	0.466009
O	-1.579039	0.991958	-1.395686
N	-1.229946	-1.194339	-0.736147
C	3.189530	0.038630	1.232526
C	3.374735	0.980381	0.079605
C	3.326598	-0.534851	-0.157715
C	4.398374	-0.189066	2.114121
C	1.904379	0.007404	2.027275
C	2.314955	1.875614	-0.417438
C	2.290792	-1.171401	-0.999877
C	2.489100	3.046782	-1.036546
C	-0.007182	-1.455055	-1.411358
C	1.302764	3.842878	-1.495290
C	3.812410	3.679057	-1.345677
C	-2.958698	-1.307210	0.780101
C	-3.003576	-0.092737	0.232857
C	-3.916054	-1.824726	1.789028
C	-4.004858	0.953584	0.557085
C	-5.143481	-0.912913	1.840278
C	-4.755433	0.566065	1.833145
C	-1.806226	-2.049353	0.203725
C	-1.883023	0.035857	-0.737101
H	4.379864	1.373653	-0.022053
H	4.292968	-0.971646	-0.382238
H	4.329081	-1.150146	2.626749
H	5.329663	-0.185181	1.546260
H	4.471847	0.590211	2.874765
H	1.028320	0.334892	1.478767
H	1.705651	-0.998591	2.399548
H	2.010405	0.664345	2.892293
H	1.291699	1.549022	-0.279724
H	0.099572	-2.529636	-1.556477
H	-0.011387	-0.957727	-2.381639
H	1.358938	4.043889	-2.568147
H	0.362770	3.326754	-1.304449
H	1.265560	4.816159	-0.998638
H	3.869639	4.681040	-0.913917
H	4.668891	3.116000	-0.982591
H	3.933964	3.799984	-2.424821
H	-4.197412	-2.853343	1.552784
H	-3.423298	-1.870243	2.765672
H	-3.516377	1.924572	0.665513
H	-4.697667	1.063652	-0.283560
H	-5.782048	-1.123069	0.977421
H	-5.736769	-1.140750	2.726917
H	-4.121625	0.776233	2.699398
H	-5.644691	1.188418	1.941582

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	1.336881
O1	C14	1.420041
O2	C12	1.201953
O3	C23	1.198335
O4	C24	1.200112
N5	C23	1.395173
N5	C14	1.420927
N5	C24	1.392800
C6	C7	1.500141
C6	C10	1.511362
C6	C8	1.510112
C6	C9	1.513393
C7	C11	1.473644
C7	H25	1.084104
C7	C8	1.534460
C8	H26	1.084007
C8	C12	1.478961
C9	H27	1.091450
C9	H29	1.091444
C9	H28	1.090771
C10	H32	1.091361
C10	H31	1.090920
C10	H30	1.084246
C11	H33	1.082904
C11	C13	1.336135
C13	C16	1.498827
C13	C15	1.500536
C14	H35	1.090320
C14	H34	1.089578
C15	H38	1.093308
C15	H36	1.092970
C15	H37	1.089217
C16	H41	1.092680
C16	H39	1.092548
C16	H40	1.087393
C17	C19	1.484010
C17	C23	1.487003
C17	C18	1.332830
C18	C20	1.484074
C18	C24	1.487614
C19	C21	1.529904
C19	H42	1.092258
C19	H43	1.094858
C20	H44	1.092331
C20	C22	1.530315
C20	H45	1.094890
C21	C22	1.529055
C21	H46	1.093826
C21	H47	1.090885
C22	H48	1.093745
C22	H49	1.090808

Total SCF energy

	Value	Units
Total Energy	-1094.85002272	Eh
Nuclear Repulsion	2139.40030173	Eh
Electronic Energy	-3234.25032445	Eh
One Electron Energy	-5740.41504489	Eh
Two Electron Energy	2506.16472045	Eh
Potential Energy	-2184.94486283	Eh
Kinetic Energy	1090.09484011	Eh
Virial Ratio	2.00436217
Dispersion correction	-0.024338354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.08524	-7.34566	-1.26042
y	18.91252	-18.01574	0.89678
z	11.61667	-10.36922	1.24745
μ [Debye]			5.05110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85002272	Eh
Final Single Point Energy	-1094.87436107
Nuclear Repulsion	2139.40030173	Eh
Dispersion correction	-0.024338354	Eh

Report data

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